# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1017450'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H13 N S2'
_chemical_formula_weight         271.38

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_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'
'-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                   6.1546(2)
_cell_length_b                   15.4938(6)
_cell_length_c                   28.9800(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2763.48(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9109
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29700
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2439
_reflns_number_gt                1730
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0446P)²+1.1100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2439
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.05913(11) 0.89563(4) 0.12302(2) 0.0553(2) Uani 1 1 d . . .
S2 S 0.27326(13) 0.88182(4) 0.17525(2) 0.0576(2) Uani 1 1 d . . .
N1 N 0.7729(5) 0.50376(17) 0.04653(10) 0.0845(8) Uani 1 1 d . . .
C1 C 0.5472(4) 0.79150(16) 0.08370(9) 0.0517(6) Uani 1 1 d . . .
H1A H 0.6145 0.8381 0.0980 0.062 Uiso 1 1 calc R . .
C2 C 0.6554(4) 0.71406(17) 0.08027(9) 0.0534(7) Uani 1 1 d . . .
H2A H 0.7945 0.7083 0.0924 0.064 Uiso 1 1 calc R . .
C3 C 0.5566(4) 0.64468(15) 0.05867(8) 0.0492(6) Uani 1 1 d . . .
C4 C 0.3488(4) 0.65313(16) 0.04089(9) 0.0517(6) Uani 1 1 d . . .
H4A H 0.2820 0.6067 0.0263 0.062 Uiso 1 1 calc R . .
C5 C 0.2418(4) 0.73066(16) 0.04495(8) 0.0501(6) Uani 1 1 d . . .
H5A H 0.1016 0.7360 0.0333 0.060 Uiso 1 1 calc R . .
C6 C 0.3393(4) 0.80109(15) 0.06611(8) 0.0455(6) Uani 1 1 d . . .
C7 C 0.2244(4) 0.88560(16) 0.07081(8) 0.0539(7) Uani 1 1 d . . .
H7A H 0.1314 0.8937 0.0441 0.065 Uiso 1 1 calc R . .
H7B H 0.3316 0.9315 0.0706 0.065 Uiso 1 1 calc R . .
C8 C 0.4101(4) 0.98283(14) 0.17957(8) 0.0433(6) Uani 1 1 d . . .
C9 C 0.3237(4) 1.06049(15) 0.16570(8) 0.0502(6) Uani 1 1 d . . .
H9A H 0.1891 1.0620 0.1511 0.060 Uiso 1 1 calc R . .
C10 C 0.4360(4) 1.13598(15) 0.17335(9) 0.0546(7) Uani 1 1 d . . .
H10A H 0.3757 1.1880 0.1637 0.065 Uiso 1 1 calc R . .
C11 C 0.6360(4) 1.13628(16) 0.19494(8) 0.0515(6) Uani 1 1 d . . .
C12 C 0.7210(4) 1.05760(18) 0.20782(8) 0.0550(7) Uani 1 1 d . . .
H12A H 0.8563 1.0560 0.2221 0.066 Uiso 1 1 calc R . .
C13 C 0.6126(4) 0.98141(16) 0.20028(9) 0.0511(6) Uani 1 1 d . . .
H13A H 0.6749 0.9292 0.2090 0.061 Uiso 1 1 calc R . .
C14 C 0.6756(5) 0.56544(19) 0.05247(10) 0.0607(7) Uani 1 1 d . . .
C15 C 0.7546(5) 1.21969(18) 0.20479(10) 0.0762(9) Uani 1 1 d . . .
H15A H 0.8905 1.2072 0.2196 0.114 Uiso 1 1 calc R . .
H15B H 0.6675 1.2551 0.2247 0.114 Uiso 1 1 calc R . .
H15C H 0.7809 1.2497 0.1763 0.114 Uiso 1 1 calc R . .


_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 C7 1.830(2) . ?
S1 S2 2.0183(10) . ?
S2 C8 1.782(2) . ?
N1 C14 1.141(3) . ?
C1 C2 1.376(3) . ?
C1 C6 1.385(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.385(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(4) . ?
C3 C14 1.441(4) . ?
C4 C5 1.375(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.388(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.495(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.375(3) . ?
C8 C13 1.384(3) . ?
C9 C10 1.377(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.381(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.378(3) . ?
C11 C15 1.511(3) . ?
C12 C13 1.374(3) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
C7 S1 S2 104.37(9) . . ?
C8 S2 S1 105.55(8) . . ?
C2 C1 C6 120.9(2) . . ?
C2 C1 H1A 119.5 . . ?
C6 C1 H1A 119.5 . . ?
C1 C2 C3 119.8(2) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 C14 119.6(2) . . ?
C4 C3 C14 120.3(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C1 C6 C5 118.5(2) . . ?
C1 C6 C7 119.8(2) . . ?
C5 C6 C7 121.6(2) . . ?
C6 C7 S1 114.39(17) . . ?
C6 C7 H7A 108.7 . . ?
S1 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
S1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C13 119.3(2) . . ?
C9 C8 S2 124.42(19) . . ?
C13 C8 S2 116.24(18) . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 C11 121.6(2) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C12 C11 C10 117.3(2) . . ?
C12 C11 C15 121.5(3) . . ?
C10 C11 C15 121.3(2) . . ?
C13 C12 C11 122.2(2) . . ?
C13 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C12 C13 C8 119.5(2) . . ?
C12 C13 H13A 120.2 . . ?
C8 C13 H13A 120.2 . . ?
N1 C14 C3 178.1(3) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C7 S1 S2 C8 77.84(12) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C14 176.0(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C14 C3 C4 C5 -176.6(2) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C2 C1 C6 C7 179.2(2) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C4 C5 C6 C7 -179.9(2) . . . . ?
C1 C6 C7 S1 -90.9(3) . . . . ?
C5 C6 C7 S1 88.2(3) . . . . ?
S2 S1 C7 C6 60.38(19) . . . . ?
S1 S2 C8 C9 25.7(2) . . . . ?
S1 S2 C8 C13 -157.22(17) . . . . ?
C13 C8 C9 C10 -1.4(4) . . . . ?
S2 C8 C9 C10 175.5(2) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C9 C10 C11 C15 -177.7(2) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C15 C11 C12 C13 178.2(3) . . . . ?
C11 C12 C13 C8 -0.8(4) . . . . ?
C9 C8 C13 C12 1.8(4) . . . . ?
S2 C8 C13 C12 -175.34(19) . . . . ?
C2 C3 C14 N1 -78(11) . . . . ?
C4 C3 C14 N1 98(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.039
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1017451'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H13 Br O2 S2'
_chemical_formula_weight         357.27

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   10.1609(11)
_cell_length_b                   14.3305(15)
_cell_length_c                   10.5313(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.541(4)
_cell_angle_gamma                90.00
_cell_volume                     1528.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    2.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_T_max  0.6823
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17468
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2684
_reflns_number_gt                1963
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0355P)²+1.9200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2684
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.07394(5) 0.15373(5) 0.34224(6) 0.1120(3) Uani 1 1 d . . .
S1 S 0.40257(10) -0.23817(7) -0.19482(9) 0.0597(3) Uani 1 1 d . . .
S2 S 0.39610(10) -0.12952(8) -0.06740(9) 0.0631(3) Uani 1 1 d . . .
O1 O 0.2791(3) -0.2861(2) -0.2038(3) 0.0839(9) Uani 1 1 d . . .
O2 O 0.5213(3) -0.2865(2) -0.1515(3) 0.0818(9) Uani 1 1 d . . .
C1 C 0.5484(3) -0.1760(3) -0.3818(3) 0.0529(9) Uani 1 1 d . . .
H1A H 0.6215 -0.1930 -0.3280 0.063 Uiso 1 1 calc R . .
C2 C 0.5645(4) -0.1389(3) -0.5000(4) 0.0573(10) Uani 1 1 d . . .
H2A H 0.6492 -0.1319 -0.5261 0.069 Uiso 1 1 calc R . .
C3 C 0.4577(4) -0.1117(3) -0.5808(3) 0.0535(9) Uani 1 1 d . . .
C4 C 0.3330(4) -0.1226(3) -0.5397(4) 0.0620(10) Uani 1 1 d . . .
H4A H 0.2600 -0.1032 -0.5920 0.074 Uiso 1 1 calc R . .
C5 C 0.3144(4) -0.1616(3) -0.4224(4) 0.0585(10) Uani 1 1 d . . .
H5A H 0.2297 -0.1700 -0.3968 0.070 Uiso 1 1 calc R . .
C6 C 0.4229(3) -0.1879(2) -0.3439(3) 0.0470(8) Uani 1 1 d . . .
C7 C 0.2318(4) -0.0827(4) -0.1084(4) 0.0746(13) Uani 1 1 d . . .
H7A H 0.2316 -0.0451 -0.1850 0.089 Uiso 1 1 calc R . .
H7B H 0.1690 -0.1332 -0.1240 0.089 Uiso 1 1 calc R . .
C8 C 0.1941(3) -0.0241(3) 0.0011(3) 0.0540(9) Uani 1 1 d . . .
C9 C 0.1285(4) -0.0641(3) 0.0974(4) 0.0603(10) Uani 1 1 d . . .
H9A H 0.1090 -0.1275 0.0939 0.072 Uiso 1 1 calc R . .
C10 C 0.0915(4) -0.0120(3) 0.1985(4) 0.0612(10) Uani 1 1 d . . .
H10A H 0.0462 -0.0393 0.2623 0.073 Uiso 1 1 calc R . .
C11 C 0.1227(4) 0.0805(3) 0.2029(4) 0.0595(10) Uani 1 1 d . . .
C12 C 0.1883(4) 0.1216(3) 0.1098(4) 0.0708(12) Uani 1 1 d . . .
H12A H 0.2090 0.1847 0.1146 0.085 Uiso 1 1 calc R . .
C13 C 0.2237(4) 0.0690(3) 0.0088(4) 0.0646(10) Uani 1 1 d . . .
H13A H 0.2681 0.0970 -0.0550 0.077 Uiso 1 1 calc R . .
C14 C 0.4777(5) -0.0718(3) -0.7105(4) 0.0787(13) Uani 1 1 d . . .
H14B H 0.3935 -0.0568 -0.7535 0.118 Uiso 1 1 calc R . .
H14C H 0.5218 -0.1170 -0.7595 0.118 Uiso 1 1 calc R . .
H14D H 0.5305 -0.0164 -0.7010 0.118 Uiso 1 1 calc R . .


_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
Br1 C11 1.901(4) . ?
S1 O1 1.427(3) . ?
S1 O2 1.434(3) . ?
S1 C6 1.755(3) . ?
S1 S2 2.0600(14) . ?
S2 C7 1.819(4) . ?
C1 C2 1.375(5) . ?
C1 C6 1.376(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.381(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.380(5) . ?
C3 C14 1.509(5) . ?
C4 C5 1.383(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.377(5) . ?
C5 H5A 0.9300 . ?
C7 C8 1.502(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.368(6) . ?
C8 C9 1.382(5) . ?
C9 C10 1.377(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.364(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.361(6) . ?
C12 C13 1.374(6) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14D 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
O1 S1 O2 120.1(2) . . ?
O1 S1 C6 107.67(18) . . ?
O2 S1 C6 109.10(17) . . ?
O1 S1 S2 109.52(13) . . ?
O2 S1 S2 103.16(14) . . ?
C6 S1 S2 106.52(12) . . ?
C7 S2 S1 101.53(15) . . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 H1A 120.4 . . ?
C6 C1 H1A 120.4 . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 C14 121.3(4) . . ?
C2 C3 C14 120.6(4) . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 S1 119.2(3) . . ?
C5 C6 S1 120.3(3) . . ?
C8 C7 S2 108.0(3) . . ?
C8 C7 H7A 110.1 . . ?
S2 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
S2 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C13 C8 C9 118.6(4) . . ?
C13 C8 C7 121.6(4) . . ?
C9 C8 C7 119.9(4) . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C11 C10 C9 118.4(4) . . ?
C11 C10 H10A 120.8 . . ?
C9 C10 H10A 120.8 . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 Br1 119.3(3) . . ?
C10 C11 Br1 119.2(3) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C8 C13 C12 120.7(4) . . ?
C8 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C3 C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C14 H14D 109.5 . . ?
H14B C14 H14D 109.5 . . ?
H14C C14 H14D 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
O1 S1 S2 C7 -41.6(2) . . . . ?
O2 S1 S2 C7 -170.6(2) . . . . ?
C6 S1 S2 C7 74.6(2) . . . . ?
C6 C1 C2 C3 1.1(6) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C14 -179.5(4) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C14 C3 C4 C5 178.1(4) . . . . ?
C3 C4 C5 C6 1.7(6) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
C2 C1 C6 S1 178.3(3) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C4 C5 C6 S1 -179.6(3) . . . . ?
O1 S1 C6 C1 -150.2(3) . . . . ?
O2 S1 C6 C1 -18.3(4) . . . . ?
S2 S1 C6 C1 92.4(3) . . . . ?
O1 S1 C6 C5 29.1(4) . . . . ?
O2 S1 C6 C5 161.0(3) . . . . ?
S2 S1 C6 C5 -88.3(3) . . . . ?
S1 S2 C7 C8 161.8(3) . . . . ?
S2 C7 C8 C13 89.4(4) . . . . ?
S2 C7 C8 C9 -90.4(4) . . . . ?
C13 C8 C9 C10 0.9(6) . . . . ?
C7 C8 C9 C10 -179.3(3) . . . . ?
C8 C9 C10 C11 -0.9(6) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C9 C10 C11 Br1 -179.4(3) . . . . ?
C10 C11 C12 C13 0.3(6) . . . . ?
Br1 C11 C12 C13 -180.0(3) . . . . ?
C9 C8 C13 C12 -0.3(6) . . . . ?
C7 C8 C13 C12 179.9(4) . . . . ?
C11 C12 C13 C8 -0.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1017452'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 O2 S2'
_chemical_formula_weight         278.37

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.245(4)
_cell_length_b                   6.6576(17)
_cell_length_c                   15.228(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.268(7)
_cell_angle_gamma                90.00
_cell_volume                     1361.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8812
_exptl_absorpt_correction_T_max  0.9592
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12770
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2380
_reflns_number_gt                1531
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+0.8383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2380
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.22285(6) 0.74730(13) 0.22341(6) 0.0501(3) Uani 1 1 d . . .
S2 S 0.37678(6) 0.75288(14) 0.27381(6) 0.0561(3) Uani 1 1 d . . .
O1 O 0.18494(19) 0.9462(4) 0.20273(19) 0.0677(7) Uani 1 1 d . . .
O2 O 0.2144(2) 0.6307(4) 0.29823(18) 0.0714(8) Uani 1 1 d . . .
C1 C 0.1711(2) 0.6104(5) 0.1109(2) 0.0486(8) Uani 1 1 d . . .
C2 C 0.1419(2) 0.4138(5) 0.1099(3) 0.0558(9) Uani 1 1 d . . .
H2A H 0.1473 0.3551 0.1676 0.067 Uiso 1 1 calc R . .
C3 C 0.1047(3) 0.3049(6) 0.0224(3) 0.0607(10) Uani 1 1 d . . .
H3A H 0.0833 0.1736 0.0212 0.073 Uiso 1 1 calc R . .
C4 C 0.0986(2) 0.3884(6) -0.0636(3) 0.0625(10) Uani 1 1 d . . .
C5 C 0.1274(3) 0.5873(6) -0.0609(3) 0.0618(10) Uani 1 1 d . . .
H5A H 0.1227 0.6455 -0.1185 0.074 Uiso 1 1 calc R . .
C6 C 0.1627(2) 0.7011(5) 0.0249(3) 0.0539(9) Uani 1 1 d . . .
H6A H 0.1805 0.8349 0.0252 0.065 Uiso 1 1 calc R . .
C7 C 0.3822(2) 0.9142(5) 0.1837(2) 0.0461(8) Uani 1 1 d . . .
C8 C 0.4018(2) 0.8346(5) 0.1107(3) 0.0539(9) Uani 1 1 d . . .
H8A H 0.4174 0.6991 0.1122 0.065 Uiso 1 1 calc R . .
C9 C 0.3981(3) 0.9567(6) 0.0359(3) 0.0565(9) Uani 1 1 d . . .
H9A H 0.4114 0.9025 -0.0129 0.068 Uiso 1 1 calc R . .
C10 C 0.3750(2) 1.1596(6) 0.0322(3) 0.0528(9) Uani 1 1 d . . .
C11 C 0.3591(2) 1.2365(5) 0.1074(3) 0.0550(9) Uani 1 1 d . . .
H11A H 0.3454 1.3727 0.1072 0.066 Uiso 1 1 calc R . .
C12 C 0.3627(3) 1.1172(5) 0.1827(3) 0.0546(9) Uani 1 1 d . . .
H12A H 0.3521 1.1729 0.2329 0.065 Uiso 1 1 calc R . .
C14 C 0.3674(3) 1.2893(6) -0.0517(3) 0.0822(13) Uani 1 1 d . . .
H14A H 0.3507 1.4240 -0.0427 0.123 Uiso 1 1 calc R . .
H14D H 0.3166 1.2373 -0.1139 0.123 Uiso 1 1 calc R . .
H14B H 0.4301 1.2896 -0.0523 0.123 Uiso 1 1 calc R . .
C13 C 0.0621(3) 0.2651(7) -0.1570(3) 0.0909(15) Uani 1 1 d . . .
H13D H 0.0628 0.3453 -0.2090 0.136 Uiso 1 1 calc R . .
H13A H -0.0046 0.2204 -0.1771 0.136 Uiso 1 1 calc R . .
H13B H 0.1048 0.1507 -0.1445 0.136 Uiso 1 1 calc R . .


_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 O1 1.419(3) . ?
S1 O2 1.434(2) . ?
S1 C1 1.762(3) . ?
S1 S2 2.0955(14) . ?
S2 C7 1.775(3) . ?
C1 C2 1.381(5) . ?
C1 C6 1.393(4) . ?
C2 C3 1.380(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.389(5) . ?
C4 C13 1.502(5) . ?
C5 C6 1.379(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.382(5) . ?
C7 C8 1.386(4) . ?
C8 C9 1.380(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.390(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.377(5) . ?
C10 C14 1.501(5) . ?
C11 C12 1.375(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14D 0.9600 . ?
C14 H14B 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 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
O1 S1 O2 120.07(16) . . ?
O1 S1 C1 108.61(16) . . ?
O2 S1 C1 108.96(16) . . ?
O1 S1 S2 109.42(12) . . ?
O2 S1 S2 103.00(12) . . ?
C1 S1 S2 105.85(11) . . ?
C7 S2 S1 100.47(11) . . ?
C2 C1 C6 121.0(3) . . ?
C2 C1 S1 119.7(3) . . ?
C6 C1 S1 119.3(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C13 120.3(4) . . ?
C5 C4 C13 121.3(4) . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 H6A 120.9 . . ?
C1 C6 H6A 120.9 . . ?
C12 C7 C8 119.5(3) . . ?
C12 C7 S2 120.8(3) . . ?
C8 C7 S2 119.7(3) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 C14 121.4(3) . . ?
C9 C10 C14 120.6(3) . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12A 120.1 . . ?
C7 C12 H12A 120.1 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14D 109.5 . . ?
H14A C14 H14D 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14D C14 H14B 109.5 . . ?
C4 C13 H13D 109.5 . . ?
C4 C13 H13A 109.5 . . ?
H13D C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13D C13 H13B 109.5 . . ?
H13A C13 H13B 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
O1 S1 S2 C7 -46.93(17) . . . . ?
O2 S1 S2 C7 -175.74(16) . . . . ?
C1 S1 S2 C7 69.92(17) . . . . ?
O1 S1 C1 C2 -139.8(3) . . . . ?
O2 S1 C1 C2 -7.4(3) . . . . ?
S2 S1 C1 C2 102.8(3) . . . . ?
O1 S1 C1 C6 41.8(3) . . . . ?
O2 S1 C1 C6 174.3(3) . . . . ?
S2 S1 C1 C6 -75.6(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
S1 C1 C2 C3 -177.8(3) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C2 C3 C4 C13 177.3(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C13 C4 C5 C6 -178.8(3) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C2 C1 C6 C5 -2.0(5) . . . . ?
S1 C1 C6 C5 176.3(3) . . . . ?
S1 S2 C7 C12 70.8(3) . . . . ?
S1 S2 C7 C8 -106.2(3) . . . . ?
C12 C7 C8 C9 -2.3(5) . . . . ?
S2 C7 C8 C9 174.8(3) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C9 C10 C11 2.1(5) . . . . ?
C8 C9 C10 C14 -177.6(3) . . . . ?
C9 C10 C11 C12 -1.9(5) . . . . ?
C14 C10 C11 C12 177.9(3) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
C8 C7 C12 C11 2.6(5) . . . . ?
S2 C7 C12 C11 -174.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.051
