# 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_lhdk290
_database_code_depnum_ccdc_archive 'CCDC 1049334'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        6b
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     C21H19NS2
_chemical_formula_sum            'C21 H19 N S2'
_chemical_formula_weight         349.49

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1457(4)
_cell_length_b                   21.3132(9)
_cell_length_c                   9.5797(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.4793(12)
_cell_angle_gamma                90
_cell_volume                     1737.63(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      34.91

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.308
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9751
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2012/1 (Sheldrick)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66281
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         34.969
_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             7639
_reflns_number_gt                6769
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V8.34A'
_computing_data_reduction        'Bruker SAINT V8.34A'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0400P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7639
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.002
_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
S1 S 0.86915(2) 0.58860(2) -0.03033(2) 0.01615(5) Uani 1 1 d . . . . .
S2 S 0.66825(3) 0.54899(2) -0.32119(3) 0.02045(5) Uani 1 1 d . . . . .
N1 N 0.55515(8) 0.60171(4) -0.12666(8) 0.01588(12) Uani 1 1 d . . . . .
C1 C 0.55624(9) 0.62871(4) 0.01595(9) 0.01380(13) Uani 1 1 d . . . . .
H1 H 0.4911 0.6677 -0.0107 0.017 Uiso 1 1 calc R U . . .
C2 C 0.71408(9) 0.64757(4) 0.12884(9) 0.01362(13) Uani 1 1 d . . . . .
C3 C 0.85311(9) 0.63153(4) 0.12146(9) 0.01356(13) Uani 1 1 d . . . . .
C4 C 0.67700(9) 0.58164(4) -0.15953(9) 0.01400(13) Uani 1 1 d . . . . .
C5 C 0.39502(10) 0.59593(5) -0.23887(10) 0.02110(17) Uani 1 1 d . . . . .
H5A H 0.3976 0.5691 -0.3223 0.025 Uiso 1 1 calc R U . . .
H5B H 0.3572 0.6380 -0.2805 0.025 Uiso 1 1 calc R U . . .
C6 C 0.28152(10) 0.56836(4) -0.17513(11) 0.01917(15) Uani 1 1 d . . . . .
C7 C 0.31773(10) 0.56216(4) -0.02817(11) 0.01957(15) Uani 1 1 d . . . . .
H7 H 0.2428 0.5435 0.0063 0.023 Uiso 1 1 calc R U . . .
C8 C 0.47164(10) 0.58335(4) 0.08566(10) 0.01798(15) Uani 1 1 d . . . . .
H8A H 0.5393 0.5464 0.1266 0.022 Uiso 1 1 calc R U . . .
H8B H 0.4529 0.6045 0.1697 0.022 Uiso 1 1 calc R U . . .
C9 C 0.12692(12) 0.54902(6) -0.29185(14) 0.0305(2) Uani 1 1 d . . . . .
H9A H 0.1437 0.5140 -0.3506 0.046 Uiso 1 1 calc R U . . .
H9B H 0.0812 0.5845 -0.3585 0.046 Uiso 1 1 calc R U . . .
H9C H 0.0551 0.5359 -0.2425 0.046 Uiso 1 1 calc R U . . .
C10 C 0.70511(9) 0.68620(4) 0.25525(9) 0.01465(13) Uani 1 1 d . . . . .
C11 C 0.76448(10) 0.66392(5) 0.40285(10) 0.01922(15) Uani 1 1 d . . . . .
H11 H 0.8060 0.6226 0.4231 0.023 Uiso 1 1 calc R U . . .
C12 C 0.76284(11) 0.70220(5) 0.52042(10) 0.02285(18) Uani 1 1 d . . . . .
H12 H 0.8030 0.6868 0.6205 0.027 Uiso 1 1 calc R U . . .
C13 C 0.70265(11) 0.76268(5) 0.49167(11) 0.02289(18) Uani 1 1 d . . . . .
H13 H 0.7060 0.7893 0.5723 0.027 Uiso 1 1 calc R U . . .
C14 C 0.63759(11) 0.78412(5) 0.34485(11) 0.02095(16) Uani 1 1 d . . . . .
H14 H 0.5925 0.8249 0.3248 0.025 Uiso 1 1 calc R U . . .
C15 C 0.63825(10) 0.74608(4) 0.22683(10) 0.01715(14) Uani 1 1 d . . . . .
H15 H 0.5931 0.7609 0.1266 0.021 Uiso 1 1 calc R U . . .
C16 C 1.01132(9) 0.65067(4) 0.22752(9) 0.01374(13) Uani 1 1 d . . . . .
C17 C 1.13226(10) 0.60618(4) 0.27625(10) 0.01681(14) Uani 1 1 d . . . . .
H17 H 1.1107 0.5635 0.2471 0.020 Uiso 1 1 calc R U . . .
C18 C 1.28402(10) 0.62400(5) 0.36726(10) 0.01973(16) Uani 1 1 d . . . . .
H18 H 1.3651 0.5934 0.4008 0.024 Uiso 1 1 calc R U . . .
C19 C 1.31673(11) 0.68634(5) 0.40891(10) 0.02165(17) Uani 1 1 d . . . . .
H19 H 1.4203 0.6985 0.4703 0.026 Uiso 1 1 calc R U . . .
C20 C 1.19748(11) 0.73096(5) 0.36065(10) 0.02067(16) Uani 1 1 d . . . . .
H20 H 1.2200 0.7736 0.3892 0.025 Uiso 1 1 calc R U . . .
C21 C 1.04540(10) 0.71341(4) 0.27077(10) 0.01684(14) Uani 1 1 d . . . . .
H21 H 0.9645 0.7441 0.2387 0.020 Uiso 1 1 calc R U . . .


_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
S1 C4 1.7462(8) . ?
S1 C3 1.7690(8) . ?
S2 C4 1.6728(8) . ?
N1 C4 1.3345(11) . ?
N1 C5 1.4706(11) . ?
N1 C1 1.4791(11) . ?
C1 C2 1.5072(11) . ?
C1 C8 1.5356(12) . ?
C1 H1 1.0000 . ?
C2 C3 1.3433(11) . ?
C2 C10 1.4912(11) . ?
C3 C16 1.4885(11) . ?
C5 C6 1.5033(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.3296(14) . ?
C6 C9 1.5038(13) . ?
C7 C8 1.5001(13) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.3983(12) . ?
C10 C11 1.3990(12) . ?
C11 C12 1.3951(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.3891(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.3886(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.3931(12) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.4008(12) . ?
C16 C17 1.4007(12) . ?
C17 C18 1.3944(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.3879(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.3923(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.3924(13) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

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
C4 S1 C3 105.17(4) . . ?
C4 N1 C5 119.66(7) . . ?
C4 N1 C1 128.23(7) . . ?
C5 N1 C1 112.07(7) . . ?
N1 C1 C2 116.57(6) . . ?
N1 C1 C8 108.82(7) . . ?
C2 C1 C8 111.02(7) . . ?
N1 C1 H1 106.6 . . ?
C2 C1 H1 106.6 . . ?
C8 C1 H1 106.6 . . ?
C3 C2 C10 121.18(7) . . ?
C3 C2 C1 124.80(7) . . ?
C10 C2 C1 114.01(7) . . ?
C2 C3 C16 126.63(7) . . ?
C2 C3 S1 122.67(6) . . ?
C16 C3 S1 110.51(6) . . ?
N1 C4 S2 126.21(6) . . ?
N1 C4 S1 121.07(6) . . ?
S2 C4 S1 112.71(5) . . ?
N1 C5 C6 112.75(8) . . ?
N1 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 121.85(8) . . ?
C7 C6 C9 124.19(9) . . ?
C5 C6 C9 113.97(9) . . ?
C6 C7 C8 122.92(8) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C1 111.19(7) . . ?
C7 C8 H8A 109.4 . . ?
C1 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C1 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.12(8) . . ?
C15 C10 C2 119.73(7) . . ?
C11 C10 C2 121.14(8) . . ?
C12 C11 C10 120.18(9) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.21(9) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.87(9) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.19(9) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.32(8) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C21 C16 C17 118.98(8) . . ?
C21 C16 C3 121.25(7) . . ?
C17 C16 C3 119.58(7) . . ?
C18 C17 C16 120.51(8) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.05(8) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.88(8) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.36(9) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.20(8) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?

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
C4 N1 C1 C2 12.78(13) . . . . ?
C5 N1 C1 C2 -169.34(7) . . . . ?
C4 N1 C1 C8 -113.67(9) . . . . ?
C5 N1 C1 C8 64.22(9) . . . . ?
N1 C1 C2 C3 -12.68(12) . . . . ?
C8 C1 C2 C3 112.66(9) . . . . ?
N1 C1 C2 C10 168.00(7) . . . . ?
C8 C1 C2 C10 -66.66(9) . . . . ?
C10 C2 C3 C16 -2.76(13) . . . . ?
C1 C2 C3 C16 177.97(8) . . . . ?
C10 C2 C3 S1 -177.28(6) . . . . ?
C1 C2 C3 S1 3.44(12) . . . . ?
C4 S1 C3 C2 5.46(8) . . . . ?
C4 S1 C3 C16 -169.86(6) . . . . ?
C5 N1 C4 S2 -0.13(12) . . . . ?
C1 N1 C4 S2 177.61(7) . . . . ?
C5 N1 C4 S1 179.14(7) . . . . ?
C1 N1 C4 S1 -3.12(13) . . . . ?
C3 S1 C4 N1 -5.70(8) . . . . ?
C3 S1 C4 S2 173.66(4) . . . . ?
C4 N1 C5 C6 132.33(9) . . . . ?
C1 N1 C5 C6 -45.75(11) . . . . ?
N1 C5 C6 C7 12.41(13) . . . . ?
N1 C5 C6 C9 -167.55(8) . . . . ?
C5 C6 C7 C8 1.56(15) . . . . ?
C9 C6 C7 C8 -178.48(9) . . . . ?
C6 C7 C8 C1 16.67(13) . . . . ?
N1 C1 C8 C7 -47.84(9) . . . . ?
C2 C1 C8 C7 -177.41(7) . . . . ?
C3 C2 C10 C15 115.53(9) . . . . ?
C1 C2 C10 C15 -65.12(10) . . . . ?
C3 C2 C10 C11 -63.61(11) . . . . ?
C1 C2 C10 C11 115.74(9) . . . . ?
C15 C10 C11 C12 -2.75(13) . . . . ?
C2 C10 C11 C12 176.40(8) . . . . ?
C10 C11 C12 C13 -0.17(14) . . . . ?
C11 C12 C13 C14 2.86(14) . . . . ?
C12 C13 C14 C15 -2.60(14) . . . . ?
C13 C14 C15 C10 -0.35(13) . . . . ?
C11 C10 C15 C14 3.01(13) . . . . ?
C2 C10 C15 C14 -176.15(8) . . . . ?
C2 C3 C16 C21 -48.37(13) . . . . ?
S1 C3 C16 C21 126.71(7) . . . . ?
C2 C3 C16 C17 136.64(9) . . . . ?
S1 C3 C16 C17 -48.28(9) . . . . ?
C21 C16 C17 C18 0.44(13) . . . . ?
C3 C16 C17 C18 175.54(8) . . . . ?
C16 C17 C18 C19 -0.74(13) . . . . ?
C17 C18 C19 C20 0.51(14) . . . . ?
C18 C19 C20 C21 0.02(14) . . . . ?
C19 C20 C21 C16 -0.32(13) . . . . ?
C17 C16 C21 C20 0.09(13) . . . . ?
C3 C16 C21 C20 -174.92(8) . . . . ?

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.057

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_dktzt02_150k
_database_code_depnum_ccdc_archive 'CCDC 1049355'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        2a
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     C19H17NOS2
_chemical_formula_sum            'C19 H17 N O S2'
_chemical_formula_weight         339.45

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3443(5)
_cell_length_b                   9.3521(4)
_cell_length_c                   17.9838(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.8790(15)
_cell_angle_gamma                90
_cell_volume                     1727.25(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      34.89

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.312
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9698
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2012/1 (Sheldrick)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90499
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.166
_diffrn_reflns_theta_max         34.971
_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             7596
_reflns_number_gt                6161
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V8.34A'
_computing_data_reduction        'Bruker SAINT V8.34A'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0400P)²+0.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7596
_refine_ls_number_parameters     248
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_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
S1 S 0.44429(2) 0.58966(3) 0.40223(2) 0.03357(6) Uani 1 1 d . . . . .
S2 S 0.48638(3) 0.78056(3) 0.52802(2) 0.04463(8) Uani 1 1 d . . . . .
O1 O 0.76408(9) 0.42920(13) 0.45722(5) 0.0513(2) Uani 1 1 d . . . . .
H1 H 0.6969(17) 0.3843(19) 0.4558(10) 0.058(5) Uiso 1 1 d . . . . .
C1 C 0.74003(10) 0.55742(14) 0.41708(6) 0.0402(2) Uani 1 1 d . . . . .
H1A H 0.8265 0.5991 0.4094 0.048 Uiso 0.531(4) 1 calc R U P A 1
H1B H 0.8277 0.5930 0.4075 0.048 Uiso 0.316(5) 1 calc R U P A 2
H1C H 0.8277 0.5930 0.4075 0.048 Uiso 0.154(4) 1 calc R U P A 3
C2 C 0.66591(9) 0.53375(10) 0.34067(5) 0.03058(17) Uani 1 1 d . . . . .
C3 C 0.53499(9) 0.53056(10) 0.33160(5) 0.02920(16) Uani 1 1 d . . . . .
C4 C 0.55403(10) 0.67927(12) 0.46586(6) 0.0383(2) Uani 1 1 d . . . . .
C5 C 0.74733(9) 0.51025(10) 0.27910(5) 0.03049(17) Uani 1 1 d . . . . .
C6 C 0.86648(10) 0.43862(12) 0.29252(6) 0.0380(2) Uani 1 1 d . . . . .
H6 H 0.8946 0.4024 0.3411 0.046 Uiso 1 1 calc R U . . .
C7 C 0.94429(11) 0.41999(13) 0.23520(7) 0.0440(3) Uani 1 1 d . . . . .
H7 H 1.0247 0.3703 0.2449 0.053 Uiso 1 1 calc R U . . .
C8 C 0.90555(11) 0.47311(12) 0.16439(7) 0.0423(2) Uani 1 1 d . . . . .
H8 H 0.9584 0.4592 0.1253 0.051 Uiso 1 1 calc R U . . .
C9 C 0.78868(11) 0.54710(12) 0.15073(6) 0.0401(2) Uani 1 1 d . . . . .
H9 H 0.7623 0.5852 0.1023 0.048 Uiso 1 1 calc R U . . .
C10 C 0.71021(10) 0.56562(11) 0.20756(6) 0.03486(19) Uani 1 1 d . . . . .
H10 H 0.6305 0.6165 0.1976 0.042 Uiso 1 1 calc R U . . .
C11 C 0.44933(9) 0.47869(11) 0.26503(5) 0.03071(17) Uani 1 1 d . . . . .
C12 C 0.47197(11) 0.34480(12) 0.23462(6) 0.0380(2) Uani 1 1 d . . . . .
H12 H 0.5420 0.2871 0.2565 0.046 Uiso 1 1 calc R U . . .
C13 C 0.39159(14) 0.29646(15) 0.17227(7) 0.0505(3) Uani 1 1 d . . . . .
H13 H 0.4072 0.2057 0.1513 0.061 Uiso 1 1 calc R U . . .
C14 C 0.28872(13) 0.37984(18) 0.14043(7) 0.0550(3) Uani 1 1 d . . . . .
H14 H 0.2351 0.3469 0.0972 0.066 Uiso 1 1 calc R U . . .
C15 C 0.26408(11) 0.51061(16) 0.17142(7) 0.0482(3) Uani 1 1 d . . . . .
H15 H 0.1927 0.5668 0.1499 0.058 Uiso 1 1 calc R U . . .
C16 C 0.34317(9) 0.56053(13) 0.23404(6) 0.0370(2) Uani 1 1 d . . . . .
H16 H 0.3251 0.6499 0.2557 0.044 Uiso 1 1 calc R U . . .
N1A N 0.6861(2) 0.6451(3) 0.47163(13) 0.0299(4) Uani 0.531(4) 1 d D . P A 1
C17A C 0.78135(19) 0.6970(3) 0.53413(11) 0.0372(5) Uani 0.531(4) 1 d D . P A 1
H17A H 0.7343 0.7273 0.5763 0.045 Uiso 0.531(4) 1 calc R U P A 1
H17B H 0.8407 0.6179 0.5520 0.045 Uiso 0.531(4) 1 calc R U P A 1
C18A C 0.8585(2) 0.8181(3) 0.51076(15) 0.0447(6) Uani 0.531(4) 1 d D . P A 1
H18A H 0.8131 0.9047 0.4981 0.054 Uiso 0.531(4) 1 calc R U P A 1
C19A C 0.9872(3) 0.8171(5) 0.5057(3) 0.0516(7) Uani 0.531(4) 1 d D . P A 1
H19A H 1.0366 0.7329 0.5178 0.062 Uiso 0.531(4) 1 calc R U P A 1
H19B H 1.0287 0.9006 0.4901 0.062 Uiso 0.531(4) 1 calc R U P A 1
N1B N 0.6742(3) 0.6862(4) 0.45257(16) 0.0356(6) Uani 0.316(5) 1 d D . P A 2
C17B C 0.7619(4) 0.7651(6) 0.5085(3) 0.0396(10) Uiso 0.316(5) 1 d D . P A 2
H17C H 0.7826 0.7053 0.5537 0.048 Uiso 0.316(5) 1 calc R U P A 2
H17D H 0.7179 0.8529 0.5232 0.048 Uiso 0.316(5) 1 calc R U P A 2
C18B C 0.8893(4) 0.8059(4) 0.4766(2) 0.0386(9) Uiso 0.316(5) 1 d D . P A 2
H18B H 0.8852 0.8581 0.4311 0.046 Uiso 0.316(5) 1 calc R U P A 2
C19B C 0.9981(6) 0.7711(8) 0.5101(6) 0.0510(17) Uiso 0.316(5) 1 d D . P A 2
H19C H 1.0031 0.7189 0.5556 0.061 Uiso 0.316(5) 1 calc R U P A 2
H19D H 1.0756 0.7968 0.4899 0.061 Uiso 0.316(5) 1 calc R U P A 2
N1C N 0.6742(3) 0.6862(4) 0.45257(16) 0.0356(6) Uani 0.154(4) 1 d D . P A 3
C17C C 0.7647(7) 0.8011(10) 0.4927(5) 0.0402(19) Uiso 0.154(4) 1 d D . P A 3
H17E H 0.7890 0.8726 0.4562 0.048 Uiso 0.154(4) 1 calc R U P A 3
H17F H 0.7205 0.8509 0.5311 0.048 Uiso 0.154(4) 1 calc R U P A 3
C18C C 0.8860(9) 0.7229(11) 0.5292(6) 0.060(3) Uiso 0.154(4) 1 d D . P A 3
H18C H 0.8795 0.6314 0.5514 0.072 Uiso 0.154(4) 1 calc R U P A 3
C19C C 0.9927(11) 0.783(2) 0.5290(7) 0.053(3) Uiso 0.154(4) 1 d D . P A 3
H19E H 0.9976 0.8740 0.5066 0.063 Uiso 0.154(4) 1 calc R U P A 3
H19F H 1.0698 0.7368 0.5513 0.063 Uiso 0.154(4) 1 calc R U P A 3


_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
S1 C4 1.7289(12) . ?
S1 C3 1.7564(9) . ?
S2 C4 1.6805(10) . ?
O1 C1 1.4064(17) . ?
O1 H1 0.809(18) . ?
C1 N1A 1.441(2) . ?
C1 C2 1.5074(14) . ?
C1 N1B 1.557(3) . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C1 H1C 1.0000 . ?
C2 C3 1.3448(13) . ?
C2 C5 1.4856(12) . ?
C3 C11 1.4831(13) . ?
C4 N1B 1.295(3) . ?
C4 N1A 1.395(3) . ?
C5 C10 1.3974(14) . ?
C5 C6 1.3982(14) . ?
C6 C7 1.3926(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.3809(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.3890(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.3899(13) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3973(15) . ?
C11 C16 1.3985(14) . ?
C12 C13 1.3891(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3910(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N1A C17A 1.485(3) . ?
C17A C18A 1.475(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.345(4) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C19A H19B 0.9500 . ?
N1B C17B 1.470(5) . ?
C17B C18B 1.547(6) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.254(8) . ?
C18B H18B 0.9500 . ?
C19B H19C 0.9500 . ?
C19B H19D 0.9500 . ?
C17C C18C 1.530(11) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.237(12) . ?
C18C H18C 0.9500 . ?
C19C H19E 0.9500 . ?
C19C H19F 0.9500 . ?

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
C4 S1 C3 105.42(5) . . ?
C1 O1 H1 109.1(13) . . ?
O1 C1 N1A 101.22(13) . . ?
O1 C1 C2 112.46(9) . . ?
N1A C1 C2 120.53(12) . . ?
O1 C1 N1B 120.53(15) . . ?
C2 C1 N1B 106.70(13) . . ?
O1 C1 H1A 107.3 . . ?
N1A C1 H1A 107.3 . . ?
C2 C1 H1A 107.3 . . ?
O1 C1 H1B 105.3 . . ?
C2 C1 H1B 105.3 . . ?
N1B C1 H1B 105.3 . . ?
O1 C1 H1C 105.3 . . ?
C2 C1 H1C 105.3 . . ?
C3 C2 C5 123.97(9) . . ?
C3 C2 C1 120.58(8) . . ?
C5 C2 C1 115.42(8) . . ?
C2 C3 C11 126.93(8) . . ?
C2 C3 S1 121.51(7) . . ?
C11 C3 S1 111.56(6) . . ?
N1B C4 S2 125.45(15) . . ?
N1A C4 S2 124.19(12) . . ?
N1B C4 S1 118.07(14) . . ?
N1A C4 S1 119.84(12) . . ?
S2 C4 S1 114.88(6) . . ?
C10 C5 C6 118.41(9) . . ?
C10 C5 C2 120.91(9) . . ?
C6 C5 C2 120.59(9) . . ?
C7 C6 C5 120.52(11) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 120.53(11) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.51(9) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 120.31(11) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C5 120.70(10) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C12 C11 C16 119.66(10) . . ?
C12 C11 C3 119.81(9) . . ?
C16 C11 C3 120.49(9) . . ?
C13 C12 C11 119.70(11) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.40(13) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.08(11) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.34(12) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.77(12) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C4 N1A C1 122.37(18) . . ?
C4 N1A C17A 122.45(18) . . ?
C1 N1A C17A 115.18(17) . . ?
C18A C17A N1A 111.59(19) . . ?
C18A C17A H17A 109.3 . . ?
N1A C17A H17A 109.3 . . ?
C18A C17A H17B 109.3 . . ?
N1A C17A H17B 109.3 . . ?
H17A C17A H17B 108.0 . . ?
C19A C18A C17A 126.0(3) . . ?
C19A C18A H18A 117.0 . . ?
C17A C18A H18A 117.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A H19B 120.0 . . ?
H19A C19A H19B 120.0 . . ?
C4 N1B C17B 115.2(3) . . ?
C4 N1B C1 120.9(2) . . ?
C17B N1B C1 113.8(2) . . ?
N1B C17B C18B 110.8(3) . . ?
N1B C17B H17C 109.5 . . ?
C18B C17B H17C 109.5 . . ?
N1B C17B H17D 109.5 . . ?
C18B C17B H17D 109.5 . . ?
H17C C17B H17D 108.1 . . ?
C19B C18B C17B 120.9(6) . . ?
C19B C18B H18B 119.5 . . ?
C17B C18B H18B 119.5 . . ?
C18B C19B H19C 120.0 . . ?
C18B C19B H19D 120.0 . . ?
H19C C19B H19D 120.0 . . ?
C18C C17C H17E 110.4 . . ?
C18C C17C H17F 110.4 . . ?
H17E C17C H17F 108.6 . . ?
C19C C18C C17C 118.0(12) . . ?
C19C C18C H18C 121.0 . . ?
C17C C18C H18C 121.0 . . ?
C18C C19C H19E 120.0 . . ?
C18C C19C H19F 120.0 . . ?
H19E C19C H19F 120.0 . . ?

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
O1 C1 C2 C3 87.31(12) . . . . ?
N1A C1 C2 C3 -31.9(2) . . . . ?
N1B C1 C2 C3 -46.95(18) . . . . ?
O1 C1 C2 C5 -90.77(10) . . . . ?
N1A C1 C2 C5 150.01(15) . . . . ?
N1B C1 C2 C5 134.97(15) . . . . ?
C5 C2 C3 C11 11.97(16) . . . . ?
C1 C2 C3 C11 -165.95(10) . . . . ?
C5 C2 C3 S1 -168.64(7) . . . . ?
C1 C2 C3 S1 13.45(14) . . . . ?
C4 S1 C3 C2 12.65(10) . . . . ?
C4 S1 C3 C11 -167.87(7) . . . . ?
C3 S1 C4 N1B -0.6(2) . . . . ?
C3 S1 C4 N1A -25.60(15) . . . . ?
C3 S1 C4 S2 165.77(6) . . . . ?
C3 C2 C5 C10 39.10(15) . . . . ?
C1 C2 C5 C10 -142.89(10) . . . . ?
C3 C2 C5 C6 -144.34(11) . . . . ?
C1 C2 C5 C6 33.67(14) . . . . ?
C10 C5 C6 C7 -1.66(16) . . . . ?
C2 C5 C6 C7 -178.30(10) . . . . ?
C5 C6 C7 C8 0.60(18) . . . . ?
C6 C7 C8 C9 0.76(18) . . . . ?
C7 C8 C9 C10 -1.03(17) . . . . ?
C8 C9 C10 C5 -0.05(16) . . . . ?
C6 C5 C10 C9 1.39(15) . . . . ?
C2 C5 C10 C9 178.02(9) . . . . ?
C2 C3 C11 C12 50.11(14) . . . . ?
S1 C3 C11 C12 -129.34(8) . . . . ?
C2 C3 C11 C16 -132.19(11) . . . . ?
S1 C3 C11 C16 48.36(11) . . . . ?
C16 C11 C12 C13 2.28(15) . . . . ?
C3 C11 C12 C13 179.99(9) . . . . ?
C11 C12 C13 C14 -0.41(17) . . . . ?
C12 C13 C14 C15 -1.20(19) . . . . ?
C13 C14 C15 C16 0.91(18) . . . . ?
C14 C15 C16 C11 0.96(16) . . . . ?
C12 C11 C16 C15 -2.55(14) . . . . ?
C3 C11 C16 C15 179.74(9) . . . . ?
N1B C4 N1A C1 -79.2(5) . . . . ?
S2 C4 N1A C1 179.84(14) . . . . ?
S1 C4 N1A C1 12.3(3) . . . . ?
N1B C4 N1A C17A 100.4(6) . . . . ?
S2 C4 N1A C17A -0.5(3) . . . . ?
S1 C4 N1A C17A -168.06(16) . . . . ?
O1 C1 N1A C4 -106.9(2) . . . . ?
C2 C1 N1A C4 17.8(3) . . . . ?
N1B C1 N1A C4 66.0(5) . . . . ?
O1 C1 N1A C17A 73.4(2) . . . . ?
C2 C1 N1A C17A -161.87(15) . . . . ?
N1B C1 N1A C17A -113.7(6) . . . . ?
C4 N1A C17A C18A -102.0(3) . . . . ?
C1 N1A C17A C18A 77.6(2) . . . . ?
N1A C17A C18A C19A -113.8(4) . . . . ?
N1A C4 N1B C17B -79.9(6) . . . . ?
S2 C4 N1B C17B 14.6(4) . . . . ?
S1 C4 N1B C17B 179.4(3) . . . . ?
N1A C4 N1B C1 63.5(5) . . . . ?
S2 C4 N1B C1 157.98(15) . . . . ?
S1 C4 N1B C1 -37.2(3) . . . . ?
O1 C1 N1B C4 -67.4(3) . . . . ?
N1A C1 N1B C4 -75.6(6) . . . . ?
C2 C1 N1B C4 62.4(3) . . . . ?
O1 C1 N1B C17B 76.4(3) . . . . ?
N1A C1 N1B C17B 68.3(5) . . . . ?
C2 C1 N1B C17B -153.8(3) . . . . ?
C4 N1B C17B C18B -163.0(4) . . . . ?
C1 N1B C17B C18B 51.0(5) . . . . ?
N1B C17B C18B C19B -125.0(5) . . . . ?

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
O1 H1 S2 0.809(18) 2.488(18) 3.2857(12) 168.8(16) 3_666

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.047

_shelxl_version_number           2014-3

