# Electronic Supplementary Material (ESI) for ChemComm.
# 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_cd15005
_database_code_depnum_ccdc_archive 'CCDC 1414841'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        BS-3-93B
_chemical_name_common            BS-3-93B
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H14 Cl N O2 S'
_chemical_formula_weight         307.78

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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   15.601(2)
_cell_length_b                   13.4615(18)
_cell_length_c                   7.0024(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1470.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1864
_cell_measurement_theta_min      6.036
_cell_measurement_theta_max      42.467

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.401
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8625
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.998
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2883
_reflns_number_gt                2421
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.990

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0515P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 911 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.35(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2883
_refine_ls_number_parameters     185
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Cl1 Cl 0.32034(9) 0.30868(10) 1.1277(3) 0.0931(6) Uani 1 1 d . . . . .
S1 S 0.36760(6) 0.79003(6) 0.43357(14) 0.0395(2) Uani 1 1 d . . . . .
N1 N 0.3558(2) 0.7101(2) 0.6033(5) 0.0415(8) Uani 1 1 d . . . . .
O1 O 0.29249(17) 0.7833(2) 0.3164(4) 0.0547(8) Uani 1 1 d . . . . .
O2 O 0.44970(19) 0.7726(2) 0.3494(4) 0.0517(7) Uani 1 1 d . . . . .
C1 C 0.4282(3) 0.6859(3) 0.7317(6) 0.0455(9) Uani 1 1 d . . . . .
H1 H 0.4772 0.6691 0.6503 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4561(3) 0.7691(3) 0.8593(7) 0.0565(11) Uani 1 1 d . . . . .
H2A H 0.5002 0.7444 0.9448 0.068 Uiso 1 1 calc R U . . .
H2B H 0.4077 0.7891 0.9372 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4909(3) 0.8609(3) 0.7561(7) 0.0553(11) Uani 1 1 d . . . . .
H3A H 0.5283 0.8963 0.8435 0.066 Uiso 1 1 calc R U . . .
H3B H 0.5258 0.8386 0.6499 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4251(2) 0.9334(3) 0.6804(6) 0.0441(9) Uani 1 1 d . . . . .
C5 C 0.3668(2) 0.9097(3) 0.5365(6) 0.0407(9) Uani 1 1 d . . . . .
C6 C 0.3087(3) 0.9789(3) 0.4698(6) 0.0518(10) Uani 1 1 d . . . . .
H6 H 0.2697 0.9614 0.3751 0.062 Uiso 1 1 calc R U . . .
C7 C 0.3086(3) 1.0730(3) 0.5430(8) 0.0640(13) Uani 1 1 d . . . . .
H7 H 0.2701 1.1198 0.4967 0.077 Uiso 1 1 calc R U . . .
C8 C 0.3645(3) 1.0983(3) 0.6827(8) 0.0648(14) Uani 1 1 d . . . . .
H8 H 0.3638 1.1621 0.7333 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4217(3) 1.0301(3) 0.7492(7) 0.0589(12) Uani 1 1 d . . . . .
H9 H 0.4600 1.0491 0.8443 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4019(3) 0.5909(3) 0.8354(6) 0.0451(10) Uani 1 1 d . . . . .
C11 C 0.4242(3) 0.4993(3) 0.7643(8) 0.0605(12) Uani 1 1 d . . . . .
H11 H 0.4570 0.4956 0.6535 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3991(3) 0.4130(3) 0.8534(9) 0.0675(14) Uani 1 1 d . . . . .
H12 H 0.4148 0.3516 0.8033 0.081 Uiso 1 1 calc R U . . .
C13 C 0.3515(3) 0.4182(3) 1.0142(8) 0.0578(12) Uani 1 1 d . . . . .
C14 C 0.3296(3) 0.5071(3) 1.0922(8) 0.0672(14) Uani 1 1 d . . . . .
H14 H 0.2983 0.5099 1.2051 0.081 Uiso 1 1 calc R U . . .
C15 C 0.3548(3) 0.5933(3) 1.0005(8) 0.0605(13) Uani 1 1 d . . . . .
H15 H 0.3394 0.6544 1.0521 0.073 Uiso 1 1 calc R U . . .
H1A H 0.308(2) 0.716(3) 0.651(7) 0.047(13) Uiso 1 1 d . . . . .


_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 C13 1.744(5) . ?
S1 O2 1.429(3) . ?
S1 O1 1.433(3) . ?
S1 N1 1.614(3) . ?
S1 C5 1.765(4) . ?
N1 C1 1.480(5) . ?
N1 H1A 0.83(4) . ?
C1 C2 1.498(6) . ?
C1 C10 1.527(6) . ?
C1 H1 0.9800 . ?
C2 C3 1.531(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.512(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.390(6) . ?
C4 C5 1.394(5) . ?
C5 C6 1.381(5) . ?
C6 C7 1.367(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.353(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.362(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.370(6) . ?
C10 C11 1.375(6) . ?
C11 C12 1.376(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.351(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.359(6) . ?
C14 C15 1.383(6) . ?
C14 H14 0.9300 . ?
C15 H15 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 119.09(19) . . ?
O2 S1 N1 107.23(18) . . ?
O1 S1 N1 106.63(17) . . ?
O2 S1 C5 108.91(17) . . ?
O1 S1 C5 106.64(17) . . ?
N1 S1 C5 107.88(18) . . ?
C1 N1 S1 120.5(3) . . ?
C1 N1 H1A 118(3) . . ?
S1 N1 H1A 110(3) . . ?
N1 C1 C2 114.8(3) . . ?
N1 C1 C10 105.6(3) . . ?
C2 C1 C10 114.9(4) . . ?
N1 C1 H1 107.0 . . ?
C2 C1 H1 107.0 . . ?
C10 C1 H1 107.0 . . ?
C1 C2 C3 115.1(4) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 H3A 108.2 . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
C9 C4 C5 116.1(4) . . ?
C9 C4 C3 120.6(4) . . ?
C5 C4 C3 123.3(4) . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 S1 118.8(3) . . ?
C4 C5 S1 119.9(3) . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 122.5(4) . . ?
C8 C9 H9 118.7 . . ?
C4 C9 H9 118.7 . . ?
C15 C10 C11 117.6(4) . . ?
C15 C10 C1 121.7(4) . . ?
C11 C10 C1 120.7(4) . . ?
C10 C11 C12 121.4(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 121.2(5) . . ?
C12 C13 Cl1 119.3(4) . . ?
C14 C13 Cl1 119.4(4) . . ?
C13 C14 C15 118.8(5) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C10 C15 C14 121.6(4) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?

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 C1 41.1(3) . . . . ?
O1 S1 N1 C1 169.7(3) . . . . ?
C5 S1 N1 C1 -76.1(3) . . . . ?
S1 N1 C1 C2 67.1(4) . . . . ?
S1 N1 C1 C10 -165.4(3) . . . . ?
N1 C1 C2 C3 -63.1(5) . . . . ?
C10 C1 C2 C3 174.3(4) . . . . ?
C1 C2 C3 C4 82.0(5) . . . . ?
C2 C3 C4 C9 117.2(4) . . . . ?
C2 C3 C4 C5 -64.8(6) . . . . ?
C9 C4 C5 C6 -0.9(6) . . . . ?
C3 C4 C5 C6 -179.0(4) . . . . ?
C9 C4 C5 S1 178.1(3) . . . . ?
C3 C4 C5 S1 0.0(5) . . . . ?
O2 S1 C5 C6 119.1(3) . . . . ?
O1 S1 C5 C6 -10.6(4) . . . . ?
N1 S1 C5 C6 -124.8(3) . . . . ?
O2 S1 C5 C4 -59.9(3) . . . . ?
O1 S1 C5 C4 170.4(3) . . . . ?
N1 S1 C5 C4 56.2(3) . . . . ?
C4 C5 C6 C7 1.0(6) . . . . ?
S1 C5 C6 C7 -178.0(3) . . . . ?
C5 C6 C7 C8 -1.0(7) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C7 C8 C9 C4 -0.7(7) . . . . ?
C5 C4 C9 C8 0.7(6) . . . . ?
C3 C4 C9 C8 178.9(4) . . . . ?
N1 C1 C10 C15 -87.0(4) . . . . ?
C2 C1 C10 C15 40.5(5) . . . . ?
N1 C1 C10 C11 92.3(4) . . . . ?
C2 C1 C10 C11 -140.2(4) . . . . ?
C15 C10 C11 C12 1.0(7) . . . . ?
C1 C10 C11 C12 -178.3(4) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C12 C13 C14 -1.6(7) . . . . ?
C11 C12 C13 Cl1 -179.6(4) . . . . ?
C12 C13 C14 C15 2.0(7) . . . . ?
Cl1 C13 C14 C15 -180.0(4) . . . . ?
C11 C10 C15 C14 -0.6(6) . . . . ?
C1 C10 C15 C14 178.7(4) . . . . ?
C13 C14 C15 C10 -0.9(7) . . . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_cd16554
_database_code_depnum_ccdc_archive 'CCDC 1507240'
_audit_update_record             
;
2016-09-29 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H38 N2 O4 S2'
_chemical_formula_weight         530.72

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   10.1064(10)
_cell_length_b                   12.4748(12)
_cell_length_c                   21.895(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2760.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3271
_cell_measurement_theta_min      5.187
_cell_measurement_theta_max      40.592

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.229
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15954
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.860
_diffrn_reflns_theta_max         25.500
_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             5135
_reflns_number_gt                4162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0549P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1535 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.05(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5135
_refine_ls_number_parameters     333
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.81673(9) 0.74520(7) 0.89231(4) 0.0507(3) Uani 1 1 d . . . . .
S2 S 0.45904(9) 0.72359(8) 0.78279(4) 0.0486(3) Uani 1 1 d . . . . .
N1 N 0.8508(3) 0.7583(3) 0.82093(14) 0.0516(8) Uani 1 1 d D . . . .
N2 N 0.4728(3) 0.6366(3) 0.83659(14) 0.0497(8) Uani 1 1 d D . . . .
O1 O 0.7418(3) 0.6492(2) 0.89939(13) 0.0630(8) Uani 1 1 d . . . . .
O2 O 0.9359(3) 0.7555(2) 0.92624(11) 0.0663(7) Uani 1 1 d . . . . .
O3 O 0.3741(3) 0.6806(2) 0.73719(11) 0.0669(8) Uani 1 1 d . . . . .
O4 O 0.5887(2) 0.7549(2) 0.76478(10) 0.0585(7) Uani 1 1 d . . . . .
C1 C 0.7140(4) 0.8540(3) 0.90903(16) 0.0472(9) Uani 1 1 d . . . . .
C2 C 0.6294(4) 0.8468(3) 0.95834(16) 0.0534(10) Uani 1 1 d . . . . .
H2 H 0.6268 0.7843 0.9815 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5499(5) 0.9305(3) 0.97310(18) 0.0631(11) Uani 1 1 d . . . . .
H3 H 0.4925 0.9263 1.0062 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5561(5) 1.0221(4) 0.93802(19) 0.0651(12) Uani 1 1 d . . . . .
H4 H 0.5037 1.0806 0.9483 0.078 Uiso 1 1 calc R U . . .
C5 C 0.6373(5) 1.0287(3) 0.88868(19) 0.0600(11) Uani 1 1 d . . . . .
H5 H 0.6378 1.0912 0.8655 0.072 Uiso 1 1 calc R U . . .
C6 C 0.7192(4) 0.9448(3) 0.87214(17) 0.0489(9) Uani 1 1 d . . . . .
C7 C 0.7986(5) 0.9522(3) 0.81431(18) 0.0592(11) Uani 1 1 d . . . . .
H7A H 0.8443 1.0206 0.8144 0.071 Uiso 1 1 calc R U . . .
H7B H 0.7372 0.9532 0.7803 0.071 Uiso 1 1 calc R U . . .
C8 C 0.9006(4) 0.8651(3) 0.80201(17) 0.0506(9) Uani 1 1 d . . . . .
H8 H 0.9801 0.8813 0.8260 0.061 Uiso 1 1 calc R U . . .
C9 C 0.9401(4) 0.8583(3) 0.73507(17) 0.0540(10) Uani 1 1 d . . . . .
H9 H 0.8610 0.8362 0.7125 0.065 Uiso 1 1 calc R U . . .
C10 C 0.9840(5) 0.9646(4) 0.7083(2) 0.0748(13) Uani 1 1 d . . . . .
H10A H 1.0608 0.9902 0.7305 0.090 Uiso 1 1 calc R U . . .
H10B H 0.9137 1.0168 0.7134 0.090 Uiso 1 1 calc R U . . .
C11 C 1.0182(6) 0.9557(4) 0.6410(2) 0.0865(16) Uani 1 1 d . . . . .
H11A H 0.9394 0.9372 0.6180 0.104 Uiso 1 1 calc R U . . .
H11B H 1.0499 1.0244 0.6263 0.104 Uiso 1 1 calc R U . . .
C12 C 1.1224(6) 0.8721(5) 0.6306(3) 0.1031(18) Uani 1 1 d . . . . .
H12A H 1.2040 0.8940 0.6504 0.124 Uiso 1 1 calc R U . . .
H12B H 1.1394 0.8653 0.5872 0.124 Uiso 1 1 calc R U . . .
C13 C 1.0790(7) 0.7654(5) 0.6558(2) 0.1048(19) Uani 1 1 d . . . . .
H13A H 1.1495 0.7135 0.6504 0.126 Uiso 1 1 calc R U . . .
H13B H 1.0023 0.7403 0.6333 0.126 Uiso 1 1 calc R U . . .
C14 C 1.0445(5) 0.7740(4) 0.7233(2) 0.0853(14) Uani 1 1 d . . . . .
H14A H 1.0126 0.7052 0.7378 0.102 Uiso 1 1 calc R U . . .
H14B H 1.1236 0.7918 0.7463 0.102 Uiso 1 1 calc R U . . .
C15 C 0.3775(4) 0.8327(3) 0.81639(16) 0.0471(9) Uani 1 1 d . . . . .
C16 C 0.3827(4) 0.9316(3) 0.78796(19) 0.0611(11) Uani 1 1 d . . . . .
H16 H 0.4332 0.9405 0.7528 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3139(5) 1.0162(4) 0.8114(2) 0.0705(12) Uani 1 1 d . . . . .
H17 H 0.3174 1.0828 0.7924 0.085 Uiso 1 1 calc R U . . .
C18 C 0.2402(5) 1.0026(4) 0.8630(2) 0.0719(12) Uani 1 1 d . . . . .
H18 H 0.1940 1.0604 0.8793 0.086 Uiso 1 1 calc R U . . .
C19 C 0.2336(4) 0.9045(3) 0.8909(2) 0.0642(11) Uani 1 1 d . . . . .
H19 H 0.1809 0.8963 0.9255 0.077 Uiso 1 1 calc R U . . .
C20 C 0.3037(4) 0.8172(3) 0.86882(17) 0.0505(9) Uani 1 1 d . . . . .
C21 C 0.2994(4) 0.7123(3) 0.90364(18) 0.0612(11) Uani 1 1 d . . . . .
H21A H 0.3514 0.7206 0.9406 0.073 Uiso 1 1 calc R U . . .
H21B H 0.2087 0.6993 0.9160 0.073 Uiso 1 1 calc R U . . .
C22 C 0.3487(4) 0.6146(3) 0.87022(17) 0.0530(10) Uani 1 1 d . . . . .
H22 H 0.2817 0.5972 0.8394 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3632(4) 0.5150(3) 0.91082(17) 0.0546(10) Uani 1 1 d . . . . .
H23 H 0.2766 0.5031 0.9297 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4609(6) 0.5258(3) 0.96235(19) 0.0693(12) Uani 1 1 d . . . . .
H24A H 0.4387 0.5882 0.9867 0.083 Uiso 1 1 calc R U . . .
H24B H 0.5488 0.5364 0.9457 0.083 Uiso 1 1 calc R U . . .
C25 C 0.4607(7) 0.4269(4) 1.0029(2) 0.0846(15) Uani 1 1 d . . . . .
H25A H 0.3752 0.4200 1.0226 0.102 Uiso 1 1 calc R U . . .
H25B H 0.5273 0.4348 1.0344 0.102 Uiso 1 1 calc R U . . .
C26 C 0.4891(7) 0.3264(4) 0.9657(2) 0.102(2) Uani 1 1 d . . . . .
H26A H 0.5784 0.3298 0.9496 0.123 Uiso 1 1 calc R U . . .
H26B H 0.4829 0.2639 0.9919 0.123 Uiso 1 1 calc R U . . .
C27 C 0.3930(7) 0.3156(4) 0.9140(2) 0.105(2) Uani 1 1 d . . . . .
H27A H 0.3048 0.3041 0.9302 0.126 Uiso 1 1 calc R U . . .
H27B H 0.4164 0.2538 0.8894 0.126 Uiso 1 1 calc R U . . .
C28 C 0.3933(6) 0.4160(3) 0.8740(2) 0.0787(14) Uani 1 1 d . . . . .
H28A H 0.4792 0.4237 0.8548 0.094 Uiso 1 1 calc R U . . .
H28B H 0.3276 0.4082 0.8419 0.094 Uiso 1 1 calc R U . . .
H2A H 0.538(3) 0.644(3) 0.8578(14) 0.041(11) Uiso 1 1 d D . . . .
H1A H 0.788(3) 0.747(3) 0.8004(14) 0.038(10) Uiso 1 1 d D . . . .


_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 1.421(3) . ?
S1 O1 1.426(3) . ?
S1 N1 1.609(3) . ?
S1 C1 1.748(4) . ?
S2 O3 1.421(3) . ?
S2 O4 1.423(3) . ?
S2 N2 1.608(3) . ?
S2 C15 1.753(4) . ?
N1 C8 1.483(5) . ?
N1 H1A 0.79(2) . ?
N2 C22 1.480(5) . ?
N2 H2A 0.81(2) . ?
C1 C2 1.381(5) . ?
C1 C6 1.392(5) . ?
C2 C3 1.357(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.502(5) . ?
C7 C8 1.522(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.521(5) . ?
C8 H8 0.9800 . ?
C9 C14 1.511(6) . ?
C9 C10 1.516(6) . ?
C9 H9 0.9800 . ?
C10 C11 1.517(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.500(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.505(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.524(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.383(5) . ?
C15 C16 1.383(5) . ?
C16 C17 1.364(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.515(5) . ?
C21 C22 1.506(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.535(5) . ?
C22 H22 0.9800 . ?
C23 C24 1.505(6) . ?
C23 C28 1.506(5) . ?
C23 H23 0.9800 . ?
C24 C25 1.519(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.523(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.497(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.529(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

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 117.99(17) . . ?
O2 S1 N1 108.48(17) . . ?
O1 S1 N1 107.75(18) . . ?
O2 S1 C1 108.89(18) . . ?
O1 S1 C1 108.33(17) . . ?
N1 S1 C1 104.59(17) . . ?
O3 S2 O4 117.69(17) . . ?
O3 S2 N2 108.21(18) . . ?
O4 S2 N2 107.96(17) . . ?
O3 S2 C15 107.67(18) . . ?
O4 S2 C15 109.66(18) . . ?
N2 S2 C15 104.91(16) . . ?
C8 N1 S1 115.8(3) . . ?
C8 N1 H1A 106(3) . . ?
S1 N1 H1A 111(2) . . ?
C22 N2 S2 114.6(3) . . ?
C22 N2 H2A 115(3) . . ?
S2 N2 H2A 114(3) . . ?
C2 C1 C6 122.0(4) . . ?
C2 C1 S1 118.8(3) . . ?
C6 C1 S1 119.2(3) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 116.2(4) . . ?
C5 C6 C7 119.6(3) . . ?
C1 C6 C7 124.0(3) . . ?
C6 C7 C8 117.9(3) . . ?
C6 C7 H7A 107.8 . . ?
C8 C7 H7A 107.8 . . ?
C6 C7 H7B 107.8 . . ?
C8 C7 H7B 107.8 . . ?
H7A C7 H7B 107.2 . . ?
N1 C8 C9 107.9(3) . . ?
N1 C8 C7 111.2(3) . . ?
C9 C8 C7 112.8(3) . . ?
N1 C8 H8 108.2 . . ?
C9 C8 H8 108.2 . . ?
C7 C8 H8 108.2 . . ?
C14 C9 C10 109.8(4) . . ?
C14 C9 C8 112.7(3) . . ?
C10 C9 C8 113.6(3) . . ?
C14 C9 H9 106.8 . . ?
C10 C9 H9 106.8 . . ?
C8 C9 H9 106.8 . . ?
C9 C10 C11 112.2(4) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 111.0(4) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 110.8(4) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 111.1(5) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C9 C14 C13 112.0(4) . . ?
C9 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C9 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C20 C15 C16 121.3(4) . . ?
C20 C15 S2 119.6(3) . . ?
C16 C15 S2 119.1(3) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C19 117.1(3) . . ?
C15 C20 C21 123.7(3) . . ?
C19 C20 C21 119.2(3) . . ?
C22 C21 C20 116.4(3) . . ?
C22 C21 H21A 108.2 . . ?
C20 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C20 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
N2 C22 C21 111.8(3) . . ?
N2 C22 C23 110.9(3) . . ?
C21 C22 C23 113.9(3) . . ?
N2 C22 H22 106.5 . . ?
C21 C22 H22 106.5 . . ?
C23 C22 H22 106.5 . . ?
C24 C23 C28 110.0(4) . . ?
C24 C23 C22 115.1(3) . . ?
C28 C23 C22 111.9(3) . . ?
C24 C23 H23 106.4 . . ?
C28 C23 H23 106.4 . . ?
C22 C23 H23 106.4 . . ?
C23 C24 C25 111.4(4) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 110.8(4) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 110.8(5) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.0(4) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C23 C28 C27 111.4(4) . . ?
C23 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C23 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?

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
O2 S1 N1 C8 -65.0(3) . . . . ?
O1 S1 N1 C8 166.2(3) . . . . ?
C1 S1 N1 C8 51.1(3) . . . . ?
O3 S2 N2 C22 -65.2(3) . . . . ?
O4 S2 N2 C22 166.4(3) . . . . ?
C15 S2 N2 C22 49.5(3) . . . . ?
O2 S1 C1 C2 -87.7(3) . . . . ?
O1 S1 C1 C2 41.8(3) . . . . ?
N1 S1 C1 C2 156.5(3) . . . . ?
O2 S1 C1 C6 92.8(3) . . . . ?
O1 S1 C1 C6 -137.8(3) . . . . ?
N1 S1 C1 C6 -23.0(3) . . . . ?
C6 C1 C2 C3 -1.5(6) . . . . ?
S1 C1 C2 C3 178.9(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 1.5(7) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C4 C5 C6 C7 174.9(4) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
S1 C1 C6 C5 -178.7(3) . . . . ?
C2 C1 C6 C7 -173.2(4) . . . . ?
S1 C1 C6 C7 6.3(5) . . . . ?
C5 C6 C7 C8 172.2(4) . . . . ?
C1 C6 C7 C8 -13.0(6) . . . . ?
S1 N1 C8 C9 174.4(3) . . . . ?
S1 N1 C8 C7 -61.4(4) . . . . ?
C6 C7 C8 N1 38.9(5) . . . . ?
C6 C7 C8 C9 160.4(3) . . . . ?
N1 C8 C9 C14 -58.5(4) . . . . ?
C7 C8 C9 C14 178.2(4) . . . . ?
N1 C8 C9 C10 175.9(3) . . . . ?
C7 C8 C9 C10 52.6(5) . . . . ?
C14 C9 C10 C11 54.7(5) . . . . ?
C8 C9 C10 C11 -178.1(4) . . . . ?
C9 C10 C11 C12 -56.3(6) . . . . ?
C10 C11 C12 C13 56.3(7) . . . . ?
C11 C12 C13 C14 -56.3(7) . . . . ?
C10 C9 C14 C13 -54.4(6) . . . . ?
C8 C9 C14 C13 177.8(4) . . . . ?
C12 C13 C14 C9 56.0(7) . . . . ?
O3 S2 C15 C20 93.8(3) . . . . ?
O4 S2 C15 C20 -137.0(3) . . . . ?
N2 S2 C15 C20 -21.3(3) . . . . ?
O3 S2 C15 C16 -82.8(3) . . . . ?
O4 S2 C15 C16 46.4(4) . . . . ?
N2 S2 C15 C16 162.1(3) . . . . ?
C20 C15 C16 C17 -0.2(6) . . . . ?
S2 C15 C16 C17 176.3(3) . . . . ?
C15 C16 C17 C18 0.0(7) . . . . ?
C16 C17 C18 C19 -0.7(8) . . . . ?
C17 C18 C19 C20 1.6(8) . . . . ?
C16 C15 C20 C19 1.1(6) . . . . ?
S2 C15 C20 C19 -175.5(3) . . . . ?
C16 C15 C20 C21 -176.9(4) . . . . ?
S2 C15 C20 C21 6.5(5) . . . . ?
C18 C19 C20 C15 -1.8(6) . . . . ?
C18 C19 C20 C21 176.3(4) . . . . ?
C15 C20 C21 C22 -16.4(6) . . . . ?
C19 C20 C21 C22 165.6(4) . . . . ?
S2 N2 C22 C21 -63.7(4) . . . . ?
S2 N2 C22 C23 167.9(2) . . . . ?
C20 C21 C22 N2 43.8(5) . . . . ?
C20 C21 C22 C23 170.6(4) . . . . ?
N2 C22 C23 C24 65.5(4) . . . . ?
C21 C22 C23 C24 -61.8(5) . . . . ?
N2 C22 C23 C28 -61.1(5) . . . . ?
C21 C22 C23 C28 171.6(4) . . . . ?
C28 C23 C24 C25 -56.9(5) . . . . ?
C22 C23 C24 C25 175.5(4) . . . . ?
C23 C24 C25 C26 56.5(6) . . . . ?
C24 C25 C26 C27 -55.5(7) . . . . ?
C25 C26 C27 C28 55.4(7) . . . . ?
C24 C23 C28 C27 56.7(6) . . . . ?
C22 C23 C28 C27 -174.0(5) . . . . ?
C26 C27 C28 C23 -56.6(7) . . . . ?

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
N2 H2A O1 0.81(2) 2.26(2) 3.051(5) 167(3) .
N1 H1A O4 0.79(2) 2.16(2) 2.921(4) 161(3) .

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-4

