# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_161024C
_database_code_depnum_ccdc_archive 'CCDC 1528231'
_audit_update_record             
;
2017-01-18 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H23 N O2 S2'
_chemical_formula_weight         361.50

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                   10.7682(5)
_cell_length_b                   18.6312(8)
_cell_length_c                   10.2412(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.1130(10)
_cell_angle_gamma                90
_cell_volume                     1929.34(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    284(2)
_cell_measurement_reflns_used    7764
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      28.17

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   0.6882
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.286
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      284(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18068
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.973
_diffrn_reflns_theta_max         28.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4730
_reflns_number_gt                3414
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0807P)²+0.6578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4730
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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 0.29736(6) 0.58694(3) 0.76066(6) 0.06055(19) Uani 1 1 d . . . . .
C1 C 0.5545(3) 0.61017(15) 0.8120(3) 0.0796(8) Uani 1 1 d . . . . .
H1A H 0.5733 0.6384 0.8963 0.095 Uiso 1 1 calc R U . . .
H1B H 0.5329 0.6422 0.7327 0.095 Uiso 1 1 calc R U . . .
O1 O 0.22337(17) 0.52969(11) 0.79189(19) 0.0773(5) Uani 1 1 d . . . . .
N1 N 0.44736(17) 0.55866(9) 0.79723(17) 0.0536(4) Uani 1 1 d . . . . .
S2 S 0.50818(7) 0.34168(3) 0.78435(7) 0.0712(2) Uani 1 1 d . . . . .
C2 C 0.6674(3) 0.56245(18) 0.8189(4) 0.0992(10) Uani 1 1 d . . . . .
H2A H 0.7082 0.5426 0.9115 0.119 Uiso 1 1 calc R U . . .
H2B H 0.7337 0.5879 0.7926 0.119 Uiso 1 1 calc R U . . .
O2 O 0.3069(2) 0.65463(10) 0.8286(2) 0.0904(6) Uani 1 1 d . . . . .
C4 C 0.4725(2) 0.48936(11) 0.7392(2) 0.0512(5) Uani 1 1 d . . . . .
H4 H 0.4013 0.4792 0.6513 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6009(3) 0.50362(18) 0.7131(3) 0.0820(8) Uani 1 1 d . . . . .
H3A H 0.5839 0.5201 0.6187 0.098 Uiso 1 1 calc R U . . .
H3B H 0.6553 0.4608 0.7292 0.098 Uiso 1 1 calc R U . . .
C6 C 0.3700(2) 0.33100(11) 0.6302(2) 0.0536(5) Uani 1 1 d . . . . .
C5 C 0.4811(3) 0.42977(12) 0.8437(2) 0.0616(6) Uani 1 1 d . . . . .
H5A H 0.3996 0.4290 0.8642 0.074 Uiso 1 1 calc R U . . .
H5B H 0.5527 0.4406 0.9294 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3887(2) 0.29490(12) 0.5210(3) 0.0621(5) Uani 1 1 d . . . . .
H7 H 0.4719 0.2771 0.5303 0.075 Uiso 1 1 calc R U . . .
C9 C 0.1599(2) 0.31141(13) 0.3788(3) 0.0674(6) Uani 1 1 d . . . . .
C8 C 0.2848(3) 0.28501(15) 0.3982(3) 0.0732(7) Uani 1 1 d . . . . .
H8 H 0.2992 0.2598 0.3264 0.088 Uiso 1 1 calc R U . . .
C10 C 0.0490(3) 0.3056(2) 0.2406(4) 0.1083(11) Uani 1 1 d . . . . .
H10A H -0.0333 0.2987 0.2560 0.162 Uiso 1 1 calc R U . . .
H10B H 0.0650 0.2656 0.1896 0.162 Uiso 1 1 calc R U . . .
H10C H 0.0446 0.3490 0.1885 0.162 Uiso 1 1 calc R U . . .
C11 C 0.1421(2) 0.34570(14) 0.4900(3) 0.0735(7) Uani 1 1 d . . . . .
H11 H 0.0585 0.3629 0.4812 0.088 Uiso 1 1 calc R U . . .
C12 C 0.2442(3) 0.35527(14) 0.6137(3) 0.0706(6) Uani 1 1 d . . . . .
H12 H 0.2286 0.3783 0.6871 0.085 Uiso 1 1 calc R U . . .
C13 C 0.23168(19) 0.60106(11) 0.5796(2) 0.0533(5) Uani 1 1 d . . . . .
C14 C 0.1543(2) 0.54838(12) 0.4942(2) 0.0593(5) Uani 1 1 d . . . . .
H14 H 0.1362 0.5059 0.5320 0.071 Uiso 1 1 calc R U . . .
C15 C 0.1044(2) 0.55964(15) 0.3524(3) 0.0728(7) Uani 1 1 d . . . . .
H15 H 0.0509 0.5248 0.2951 0.087 Uiso 1 1 calc R U . . .
C16 C 0.1321(3) 0.62147(17) 0.2940(3) 0.0770(7) Uani 1 1 d . . . . .
C17 C 0.0796(4) 0.6320(3) 0.1367(3) 0.1230(14) Uani 1 1 d . . . . .
H17A H 0.0118 0.5973 0.0948 0.185 Uiso 1 1 calc R U . . .
H17B H 0.1505 0.6260 0.1009 0.185 Uiso 1 1 calc R U . . .
H17C H 0.0436 0.6795 0.1153 0.185 Uiso 1 1 calc R U . . .
C18 C 0.2101(3) 0.67307(15) 0.3803(3) 0.0773(7) Uani 1 1 d . . . . .
H18 H 0.2302 0.7148 0.3419 0.093 Uiso 1 1 calc R U . . .
C19 C 0.2590(2) 0.66403(12) 0.5222(3) 0.0661(6) Uani 1 1 d . . . . .
H19 H 0.3098 0.6998 0.5793 0.079 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 O2 1.4270(18) . ?
S1 O1 1.4317(19) . ?
S1 N1 1.6158(18) . ?
S1 C13 1.762(2) . ?
C1 N1 1.467(3) . ?
C1 C2 1.488(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N1 C4 1.484(3) . ?
S2 C6 1.769(2) . ?
S2 C5 1.808(2) . ?
C2 C3 1.535(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C3 1.519(3) . ?
C4 C5 1.522(3) . ?
C4 H4 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 C12 1.382(3) . ?
C6 C7 1.378(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.378(4) . ?
C7 H7 0.9300 . ?
C9 C11 1.375(4) . ?
C9 C8 1.381(4) . ?
C9 C10 1.509(4) . ?
C8 H8 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.386(3) . ?
C13 C19 1.388(3) . ?
C14 C15 1.380(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9300 . ?
C16 C18 1.379(4) . ?
C16 C17 1.526(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

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
O2 S1 O1 120.12(13) . . ?
O2 S1 N1 106.06(11) . . ?
O1 S1 N1 107.10(10) . . ?
O2 S1 C13 108.45(12) . . ?
O1 S1 C13 107.07(11) . . ?
N1 S1 C13 107.46(9) . . ?
N1 C1 C2 102.4(2) . . ?
N1 C1 H1A 111.3 . . ?
C2 C1 H1A 111.3 . . ?
N1 C1 H1B 111.3 . . ?
C2 C1 H1B 111.3 . . ?
H1A C1 H1B 109.2 . . ?
C1 N1 C4 111.43(19) . . ?
C1 N1 S1 119.88(16) . . ?
C4 N1 S1 119.74(14) . . ?
C6 S2 C5 102.61(10) . . ?
C1 C2 C3 102.6(2) . . ?
C1 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
C1 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.2 . . ?
N1 C4 C3 102.74(19) . . ?
N1 C4 C5 109.19(16) . . ?
C3 C4 C5 114.3(2) . . ?
N1 C4 H4 110.1 . . ?
C3 C4 H4 110.1 . . ?
C5 C4 H4 110.1 . . ?
C4 C3 C2 103.4(2) . . ?
C4 C3 H3A 111.1 . . ?
C2 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C12 C6 C7 118.1(2) . . ?
C12 C6 S2 124.10(18) . . ?
C7 C6 S2 117.78(17) . . ?
C4 C5 S2 113.80(15) . . ?
C4 C5 H5A 108.8 . . ?
S2 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
S2 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C11 C9 C8 116.9(2) . . ?
C11 C9 C10 121.2(3) . . ?
C8 C9 C10 121.8(3) . . ?
C7 C8 C9 121.9(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 121.9(2) . . ?
C12 C11 H11 119.1 . . ?
C9 C11 H11 119.1 . . ?
C11 C12 C6 120.7(2) . . ?
C11 C12 H12 119.7 . . ?
C6 C12 H12 119.7 . . ?
C14 C13 C19 120.0(2) . . ?
C14 C13 S1 119.65(17) . . ?
C19 C13 S1 120.31(18) . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C18 118.7(2) . . ?
C15 C16 C17 120.6(3) . . ?
C18 C16 C17 120.7(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C16 121.3(3) . . ?
C19 C18 H18 119.4 . . ?
C16 C18 H18 119.4 . . ?
C18 C19 C13 119.4(2) . . ?
C18 C19 H19 120.3 . . ?
C13 C19 H19 120.3 . . ?

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
C2 C1 N1 C4 -23.0(3) . . . . ?
C2 C1 N1 S1 -170.1(2) . . . . ?
O2 S1 N1 C1 -34.3(2) . . . . ?
O1 S1 N1 C1 -163.71(18) . . . . ?
C13 S1 N1 C1 81.5(2) . . . . ?
O2 S1 N1 C4 -178.73(16) . . . . ?
O1 S1 N1 C4 51.86(18) . . . . ?
C13 S1 N1 C4 -62.89(17) . . . . ?
N1 C1 C2 C3 38.5(3) . . . . ?
C1 N1 C4 C3 -2.6(2) . . . . ?
S1 N1 C4 C3 144.62(17) . . . . ?
C1 N1 C4 C5 119.2(2) . . . . ?
S1 N1 C4 C5 -93.63(19) . . . . ?
N1 C4 C3 C2 26.4(2) . . . . ?
C5 C4 C3 C2 -91.8(3) . . . . ?
C1 C2 C3 C4 -41.0(3) . . . . ?
C5 S2 C6 C12 -37.3(2) . . . . ?
C5 S2 C6 C7 144.13(18) . . . . ?
N1 C4 C5 S2 178.80(14) . . . . ?
C3 C4 C5 S2 -66.8(2) . . . . ?
C6 S2 C5 C4 -58.8(2) . . . . ?
C12 C6 C7 C8 1.4(4) . . . . ?
S2 C6 C7 C8 -179.89(19) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C11 C9 C8 C7 -2.6(4) . . . . ?
C10 C9 C8 C7 175.1(3) . . . . ?
C8 C9 C11 C12 1.8(4) . . . . ?
C10 C9 C11 C12 -175.9(3) . . . . ?
C9 C11 C12 C6 0.6(4) . . . . ?
C7 C6 C12 C11 -2.2(4) . . . . ?
S2 C6 C12 C11 179.2(2) . . . . ?
O2 S1 C13 C14 -148.61(18) . . . . ?
O1 S1 C13 C14 -17.6(2) . . . . ?
N1 S1 C13 C14 97.14(18) . . . . ?
O2 S1 C13 C19 32.5(2) . . . . ?
O1 S1 C13 C19 163.47(18) . . . . ?
N1 S1 C13 C19 -81.76(19) . . . . ?
C19 C13 C14 C15 -0.5(3) . . . . ?
S1 C13 C14 C15 -179.38(17) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C14 C15 C16 C18 -0.8(4) . . . . ?
C14 C15 C16 C17 178.1(3) . . . . ?
C15 C16 C18 C19 -0.6(4) . . . . ?
C17 C16 C18 C19 -179.5(3) . . . . ?
C16 C18 C19 C13 1.5(4) . . . . ?
C14 C13 C19 C18 -0.9(3) . . . . ?
S1 C13 C19 C18 178.00(18) . . . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_161110c
_database_code_depnum_ccdc_archive 'CCDC 1528230'
_audit_update_record             
;
2017-01-18 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H27 Cl N O3 S2'
_chemical_formula_weight         537.08

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'
Cl Cl 0.1484 0.1585 '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                   10.7451(4)
_cell_length_b                   24.1196(8)
_cell_length_c                   10.5407(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.4880(10)
_cell_angle_gamma                90
_cell_volume                     2686.17(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   0.6652
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.329
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25814
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6640
_reflns_number_gt                4696
_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'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0579P)²+1.9752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6640
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
Cl1 Cl 1.11290(8) 0.50632(5) 0.26168(11) 0.0882(3) Uani 1 1 d . . . . .
S1 S 0.47075(6) 0.45987(3) 0.30244(6) 0.04294(17) Uani 1 1 d . . . . .
S2 S 0.57907(8) 0.66108(3) 0.10913(7) 0.0550(2) Uani 1 1 d . . . . .
O1 O 0.41145(18) 0.44751(8) 0.41145(17) 0.0523(5) Uani 1 1 d . . . . .
O2 O 0.4037(2) 0.44960(9) 0.17503(18) 0.0596(5) Uani 1 1 d . . . . .
O3 O 0.31763(19) 0.59234(10) 0.09416(19) 0.0645(6) Uani 1 1 d . . . . .
N1 N 0.50205(18) 0.52595(8) 0.31400(18) 0.0385(4) Uani 1 1 d . . . . .
H1A H 0.4302 0.5432 0.3204 0.046 Uiso 1 1 calc R U . . .
H1B H 0.5546 0.5311 0.3887 0.046 Uiso 1 1 calc R U . . .
C1 C 0.6153(3) 0.42384(10) 0.3229(2) 0.0434(6) Uani 1 1 d . . . . .
C2 C 0.6632(3) 0.40650(13) 0.2172(3) 0.0642(9) Uani 1 1 d . . . . .
H2 H 0.6157 0.4107 0.1347 0.077 Uiso 1 1 calc R U . . .
C3 C 0.7811(4) 0.38296(15) 0.2338(3) 0.0772(11) Uani 1 1 d . . . . .
H3 H 0.8133 0.3715 0.1620 0.093 Uiso 1 1 calc R U . . .
C4 C 0.8530(3) 0.37594(13) 0.3555(3) 0.0617(8) Uani 1 1 d . . . . .
C5 C 0.9854(4) 0.35141(19) 0.3743(4) 0.0987(14) Uani 1 1 d . . . . .
H5A H 0.9805 0.3134 0.3467 0.148 Uiso 1 1 calc R U . . .
H5B H 1.0236 0.3533 0.4639 0.148 Uiso 1 1 calc R U . . .
H5C H 1.0357 0.3720 0.3243 0.148 Uiso 1 1 calc R U . . .
C6 C 0.8027(3) 0.39297(13) 0.4599(3) 0.0600(8) Uani 1 1 d . . . . .
H6 H 0.8494 0.3879 0.5425 0.072 Uiso 1 1 calc R U . . .
C7 C 0.6854(3) 0.41727(12) 0.4458(2) 0.0524(7) Uani 1 1 d . . . . .
H7 H 0.6536 0.4291 0.5176 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5566(2) 0.55532(10) 0.2143(2) 0.0385(5) Uani 1 1 d . . . . .
H8 H 0.5161 0.5407 0.1301 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6979(2) 0.54682(10) 0.2268(2) 0.0386(5) Uani 1 1 d . . . . .
C10 C 0.7792(2) 0.55074(11) 0.3452(2) 0.0447(6) Uani 1 1 d . . . . .
H10 H 0.7475 0.5610 0.4182 0.054 Uiso 1 1 calc R U . . .
C11 C 0.9070(3) 0.53941(12) 0.3554(3) 0.0520(7) Uani 1 1 d . . . . .
H11 H 0.9612 0.5423 0.4347 0.062 Uiso 1 1 calc R U . . .
C12 C 0.9532(3) 0.52393(13) 0.2476(3) 0.0545(7) Uani 1 1 d . . . . .
C13 C 0.8755(3) 0.52061(15) 0.1295(3) 0.0666(9) Uani 1 1 d . . . . .
H13 H 0.9079 0.5107 0.0566 0.080 Uiso 1 1 calc R U . . .
C14 C 0.7481(3) 0.53226(13) 0.1201(3) 0.0559(7) Uani 1 1 d . . . . .
H14 H 0.6952 0.5302 0.0400 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5148(2) 0.61603(10) 0.2216(2) 0.0408(5) Uani 1 1 d . . . . .
H15 H 0.5406 0.6299 0.3099 0.049 Uiso 1 1 calc R U . . .
C16 C 0.3711(2) 0.62154(12) 0.1803(2) 0.0459(6) Uani 1 1 d . . . . .
C17 C 0.3015(3) 0.66367(12) 0.2428(3) 0.0523(7) Uani 1 1 d . . . . .
C18 C 0.3585(4) 0.70116(14) 0.3338(4) 0.0733(9) Uani 1 1 d . . . . .
H18 H 0.4462 0.7014 0.3579 0.088 Uiso 1 1 calc R U . . .
C19 C 0.2869(5) 0.73854(17) 0.3898(5) 0.0978(14) Uani 1 1 d . . . . .
H19 H 0.3267 0.7638 0.4506 0.117 Uiso 1 1 calc R U . . .
C20 C 0.1592(5) 0.73828(18) 0.3562(5) 0.0987(14) Uani 1 1 d . . . . .
H20 H 0.1113 0.7629 0.3954 0.118 Uiso 1 1 calc R U . . .
C21 C 0.0997(4) 0.70192(18) 0.2645(5) 0.0895(12) Uani 1 1 d . . . . .
H21 H 0.0120 0.7023 0.2409 0.107 Uiso 1 1 calc R U . . .
C22 C 0.1702(3) 0.66479(15) 0.2075(3) 0.0677(9) Uani 1 1 d . . . . .
H22 H 0.1298 0.6403 0.1451 0.081 Uiso 1 1 calc R U . . .
C23 C 0.6564(3) 0.71462(11) 0.2089(3) 0.0486(6) Uani 1 1 d . . . . .
C24 C 0.7423(3) 0.70563(13) 0.3201(4) 0.0781(11) Uani 1 1 d . . . . .
H24 H 0.7605 0.6696 0.3489 0.094 Uiso 1 1 calc R U . . .
C25 C 0.8020(3) 0.74970(15) 0.3898(4) 0.0795(11) Uani 1 1 d . . . . .
H25 H 0.8581 0.7424 0.4662 0.095 Uiso 1 1 calc R U . . .
C26 C 0.7823(3) 0.80285(12) 0.3516(3) 0.0573(7) Uani 1 1 d . . . . .
C27 C 0.6980(4) 0.81156(15) 0.2397(5) 0.0967(14) Uani 1 1 d . . . . .
H27 H 0.6824 0.8476 0.2098 0.116 Uiso 1 1 calc R U . . .
C28 C 0.6356(4) 0.76847(15) 0.1702(4) 0.0879(12) Uani 1 1 d . . . . .
H28 H 0.5779 0.7761 0.0952 0.106 Uiso 1 1 calc R U . . .
C29 C 0.8498(4) 0.85021(15) 0.4279(4) 0.0824(11) Uani 1 1 d . . . . .
H29A H 0.9388 0.8477 0.4274 0.124 Uiso 1 1 calc R U . . .
H29B H 0.8358 0.8484 0.5152 0.124 Uiso 1 1 calc R U . . .
H29C H 0.8177 0.8847 0.3899 0.124 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
Cl1 C12 1.748(3) . ?
S1 O2 1.4253(18) . ?
S1 O1 1.4428(19) . ?
S1 N1 1.629(2) . ?
S1 C1 1.759(3) . ?
S2 C23 1.774(3) . ?
S2 C15 1.833(3) . ?
O3 C16 1.208(3) . ?
N1 C8 1.475(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C1 C2 1.375(4) . ?
C1 C7 1.384(3) . ?
C2 C3 1.370(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.375(4) . ?
C4 C5 1.520(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.373(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.514(3) . ?
C8 C15 1.538(3) . ?
C8 H8 0.9800 . ?
C9 C14 1.378(4) . ?
C9 C10 1.390(3) . ?
C10 C11 1.386(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.369(4) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.532(3) . ?
C15 H15 0.9800 . ?
C16 C17 1.485(4) . ?
C17 C18 1.378(5) . ?
C17 C22 1.392(4) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.354(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.368(4) . ?
C23 C24 1.371(4) . ?
C24 C25 1.382(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.349(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(5) . ?
C26 C29 1.505(5) . ?
C27 C28 1.374(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
O2 S1 O1 119.60(12) . . ?
O2 S1 N1 107.61(11) . . ?
O1 S1 N1 104.93(11) . . ?
O2 S1 C1 108.25(13) . . ?
O1 S1 C1 107.97(12) . . ?
N1 S1 C1 107.97(11) . . ?
C23 S2 C15 103.84(12) . . ?
C8 N1 S1 121.34(16) . . ?
C8 N1 H1A 107.0 . . ?
S1 N1 H1A 107.0 . . ?
C8 N1 H1B 107.0 . . ?
S1 N1 H1B 107.0 . . ?
H1A N1 H1B 106.7 . . ?
C2 C1 C7 120.3(3) . . ?
C2 C1 S1 120.2(2) . . ?
C7 C1 S1 119.3(2) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C6 C4 C3 118.1(3) . . ?
C6 C4 C5 120.5(3) . . ?
C3 C4 C5 121.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C4 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C4 C6 H6 119.1 . . ?
C6 C7 C1 118.9(3) . . ?
C6 C7 H7 120.6 . . ?
C1 C7 H7 120.6 . . ?
N1 C8 C9 113.27(18) . . ?
N1 C8 C15 105.31(19) . . ?
C9 C8 C15 115.0(2) . . ?
N1 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C15 C8 H8 107.7 . . ?
C14 C9 C10 118.3(2) . . ?
C14 C9 C8 119.9(2) . . ?
C10 C9 C8 121.7(2) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 Cl1 119.3(2) . . ?
C11 C12 Cl1 119.5(2) . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 121.6(3) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C8 110.9(2) . . ?
C16 C15 S2 104.10(16) . . ?
C8 C15 S2 112.59(17) . . ?
C16 C15 H15 109.7 . . ?
C8 C15 H15 109.7 . . ?
S2 C15 H15 109.7 . . ?
O3 C16 C17 121.5(2) . . ?
O3 C16 C15 118.7(2) . . ?
C17 C16 C15 119.8(2) . . ?
C18 C17 C22 118.3(3) . . ?
C18 C17 C16 124.2(3) . . ?
C22 C17 C16 117.6(3) . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C28 C23 C24 117.0(3) . . ?
C28 C23 S2 118.7(2) . . ?
C24 C23 S2 124.2(2) . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 122.7(3) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C27 116.6(3) . . ?
C25 C26 C29 121.9(3) . . ?
C27 C26 C29 121.6(3) . . ?
C26 C27 C28 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 121.5(3) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
O2 S1 N1 C8 -47.7(2) . . . . ?
O1 S1 N1 C8 -176.13(17) . . . . ?
C1 S1 N1 C8 68.91(19) . . . . ?
O2 S1 C1 C2 19.2(3) . . . . ?
O1 S1 C1 C2 150.0(2) . . . . ?
N1 S1 C1 C2 -97.0(3) . . . . ?
O2 S1 C1 C7 -166.2(2) . . . . ?
O1 S1 C1 C7 -35.4(3) . . . . ?
N1 S1 C1 C7 77.6(2) . . . . ?
C7 C1 C2 C3 -0.4(5) . . . . ?
S1 C1 C2 C3 174.1(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C6 0.4(6) . . . . ?
C2 C3 C4 C5 -178.2(4) . . . . ?
C3 C4 C6 C7 -1.2(5) . . . . ?
C5 C4 C6 C7 177.4(3) . . . . ?
C4 C6 C7 C1 1.1(5) . . . . ?
C2 C1 C7 C6 -0.3(4) . . . . ?
S1 C1 C7 C6 -174.9(2) . . . . ?
S1 N1 C8 C9 -79.6(2) . . . . ?
S1 N1 C8 C15 153.93(16) . . . . ?
N1 C8 C9 C14 131.5(3) . . . . ?
C15 C8 C9 C14 -107.4(3) . . . . ?
N1 C8 C9 C10 -45.4(3) . . . . ?
C15 C8 C9 C10 75.7(3) . . . . ?
C14 C9 C10 C11 -1.0(4) . . . . ?
C8 C9 C10 C11 176.0(2) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C10 C11 C12 Cl1 -176.9(2) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
Cl1 C12 C13 C14 177.2(3) . . . . ?
C10 C9 C14 C13 1.3(4) . . . . ?
C8 C9 C14 C13 -175.7(3) . . . . ?
C12 C13 C14 C9 -0.3(5) . . . . ?
N1 C8 C15 C16 -66.4(2) . . . . ?
C9 C8 C15 C16 168.20(19) . . . . ?
N1 C8 C15 S2 177.40(15) . . . . ?
C9 C8 C15 S2 52.0(2) . . . . ?
C23 S2 C15 C16 114.23(18) . . . . ?
C23 S2 C15 C8 -125.57(18) . . . . ?
C8 C15 C16 O3 -36.3(3) . . . . ?
S2 C15 C16 O3 85.0(3) . . . . ?
C8 C15 C16 C17 146.0(2) . . . . ?
S2 C15 C16 C17 -92.7(2) . . . . ?
O3 C16 C17 C18 -174.4(3) . . . . ?
C15 C16 C17 C18 3.3(4) . . . . ?
O3 C16 C17 C22 6.1(4) . . . . ?
C15 C16 C17 C22 -176.2(3) . . . . ?
C22 C17 C18 C19 0.8(5) . . . . ?
C16 C17 C18 C19 -178.7(3) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C18 C19 C20 C21 -1.4(7) . . . . ?
C19 C20 C21 C22 1.0(7) . . . . ?
C20 C21 C22 C17 0.3(6) . . . . ?
C18 C17 C22 C21 -1.2(5) . . . . ?
C16 C17 C22 C21 178.3(3) . . . . ?
C15 S2 C23 C28 -133.0(3) . . . . ?
C15 S2 C23 C24 50.9(3) . . . . ?
C28 C23 C24 C25 1.3(6) . . . . ?
S2 C23 C24 C25 177.5(3) . . . . ?
C23 C24 C25 C26 -1.8(7) . . . . ?
C24 C25 C26 C27 0.8(6) . . . . ?
C24 C25 C26 C29 -179.1(4) . . . . ?
C25 C26 C27 C28 0.6(7) . . . . ?
C29 C26 C27 C28 -179.6(4) . . . . ?
C24 C23 C28 C27 0.0(6) . . . . ?
S2 C23 C28 C27 -176.4(4) . . . . ?
C26 C27 C28 C23 -1.0(8) . . . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.050

