# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1024098'
_audit_update_record             
;
2014-09-12 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 S2'
_chemical_formula_sum            'C12 H10 S2'
_chemical_formula_weight         218.32

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'
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   P2(1)2(1)2(1)

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

_cell_length_a                   5.6420(4)
_cell_length_b                   8.1176(6)
_cell_length_c                   23.6684(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1084.00(14)
_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       prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          .80
_exptl_crystal_size_mid          .60
_exptl_crystal_size_min          .40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  0.837
_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            13154
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         26.65
_reflns_number_total             2191
_reflns_number_gt                1947
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(9)
_refine_ls_number_reflns         2191
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_restrained_S_all      0.799
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.033

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 0.07317(11) 0.28460(7) 0.05753(2) 0.05335(18) Uani 1 1 d . . .
S2 S 0.38392(10) 0.21781(7) 0.09334(2) 0.05327(18) Uani 1 1 d . . .
C1 C -0.0408(5) 0.8328(3) 0.08364(11) 0.0623(7) Uani 1 1 d . . .
H1 H -0.0695 0.9445 0.0889 0.075 Uiso 1 1 calc R . .
C2 C 0.1627(5) 0.7628(3) 0.10494(11) 0.0605(6) Uani 1 1 d . . .
H2 H 0.2723 0.8279 0.1240 0.073 Uiso 1 1 calc R . .
C3 C 0.2051(4) 0.5960(3) 0.09822(9) 0.0514(5) Uani 1 1 d . . .
H3 H 0.3414 0.5483 0.1131 0.062 Uiso 1 1 calc R . .
C4 C 0.0425(4) 0.5011(2) 0.06916(8) 0.0423(5) Uani 1 1 d . . .
C5 C 0.3174(4) 0.1823(2) 0.16609(9) 0.0420(4) Uani 1 1 d . . .
C6 C 0.4858(4) 0.0925(3) 0.19605(11) 0.0583(6) Uani 1 1 d . . .
H6 H 0.6184 0.0501 0.1778 0.070 Uiso 1 1 calc R . .
C7 C 0.4535(5) 0.0672(3) 0.25301(12) 0.0681(7) Uani 1 1 d . . .
H7 H 0.5663 0.0083 0.2733 0.082 Uiso 1 1 calc R . .
C8 C 0.2584(5) 0.1272(3) 0.28023(11) 0.0648(7) Uani 1 1 d . . .
H8 H 0.2384 0.1089 0.3187 0.078 Uiso 1 1 calc R . .
C9 C -0.2017(4) 0.7377(3) 0.05461(10) 0.0611(6) Uani 1 1 d . . .
H9 H -0.3377 0.7858 0.0397 0.073 Uiso 1 1 calc R . .
C10 C -0.1620(4) 0.5713(3) 0.04752(9) 0.0508(5) Uani 1 1 d . . .
H10 H -0.2718 0.5067 0.0283 0.061 Uiso 1 1 calc R . .
C11 C 0.0913(4) 0.2152(3) 0.25031(10) 0.0623(6) Uani 1 1 d . . .
H11 H -0.0415 0.2564 0.2688 0.075 Uiso 1 1 calc R . .
C12 C 0.1193(4) 0.2426(3) 0.19334(9) 0.0516(5) Uani 1 1 d . . .
H12 H 0.0055 0.3014 0.1733 0.062 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 C4 1.787(2) . ?
S1 S2 2.0214(8) . ?
S2 C5 1.786(2) . ?
C1 C2 1.377(4) . ?
C1 C9 1.375(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9300 . ?
C4 C10 1.385(3) . ?
C5 C12 1.380(3) . ?
C5 C6 1.392(3) . ?
C6 C7 1.376(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.365(4) . ?
C7 H7 0.9300 . ?
C8 C11 1.379(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.376(3) . ?
C11 H11 0.9300 . ?
C12 H12 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
C4 S1 S2 106.45(7) . . ?
C5 S2 S1 105.38(7) . . ?
C2 C1 C9 120.1(2) . . ?
C2 C1 H1 119.9 . . ?
C9 C1 H1 119.9 . . ?
C1 C2 C3 120.4(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C10 120.5(2) . . ?
C3 C4 S1 124.09(17) . . ?
C10 C4 S1 115.36(15) . . ?
C12 C5 C6 120.0(2) . . ?
C12 C5 S2 124.30(16) . . ?
C6 C5 S2 115.63(17) . . ?
C7 C6 C5 119.1(2) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C11 119.6(2) . . ?
C7 C8 H8 120.2 . . ?
C11 C8 H8 120.2 . . ?
C1 C9 C10 120.2(2) . . ?
C1 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C4 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C4 C10 H10 120.2 . . ?
C12 C11 C8 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C8 C11 H11 119.7 . . ?
C11 C12 C5 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C5 C12 H12 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        26.65
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.052
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.1, Nqual =  -1, Ralpha = 0.049
;
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1024099'
_audit_update_record             
;
2014-09-12 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Br2 N2 S2'
_chemical_formula_weight         582.34

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.625(2)
_cell_length_b                   7.802(2)
_cell_length_c                   20.002(5)
_cell_angle_alpha                87.587(3)
_cell_angle_beta                 88.794(3)
_cell_angle_gamma                83.332(3)
_cell_volume                     1180.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    3.627
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_T_max  0.404
_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            7269
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         23.71
_reflns_number_total             3537
_reflns_number_gt                2323
_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)+(0.1130P)²+3.6544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3537
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   0.714
_refine_ls_restrained_S_all      0.714
_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 0.44525(11) 0.48842(12) 0.33593(4) 0.1074(4) Uani 1 1 d . . .
Br2 Br 0.6682(4) 0.6196(3) 1.16805(12) 0.0904(7) Uani 0.60 1 d P . .
S1 S 0.9278(2) 0.1561(2) 0.69802(7) 0.0628(4) Uani 1 1 d . . .
S2 S 0.9067(2) 0.13621(18) 0.79932(7) 0.0649(4) Uani 1 1 d . . .
N1 N 1.0576(6) 0.1711(6) 0.5687(2) 0.0593(12) Uani 1 1 d . . .
N2 N 0.7980(13) 0.0226(8) 0.9236(3) 0.142(4) Uani 1 1 d . . .
C1 C 0.6428(9) 0.4103(8) 0.3894(3) 0.0662(16) Uani 1 1 d . . .
C2 C 0.6158(9) 0.3461(11) 0.4523(4) 0.092(2) Uani 1 1 d . . .
H2 H 0.5013 0.3411 0.4686 0.111 Uiso 1 1 calc R . .
C3 C 0.7569(8) 0.2884(9) 0.4921(3) 0.0762(19) Uani 1 1 d . . .
H3 H 0.7375 0.2442 0.5352 0.091 Uiso 1 1 calc R . .
C4 C 0.9252(7) 0.2957(7) 0.4687(3) 0.0539(13) Uani 1 1 d . . .
C5 C 1.0745(8) 0.2360(8) 0.5111(3) 0.0612(15) Uani 1 1 d . . .
H5 H 1.1877 0.2467 0.4945 0.073 Uiso 1 1 calc R . .
C6 C 1.1993(7) 0.1170(7) 0.6116(3) 0.0518(13) Uani 1 1 d . . .
C7 C 1.1554(7) 0.1012(6) 0.6792(3) 0.0497(13) Uani 1 1 d . . .
C8 C 0.8791(7) -0.0831(7) 0.8180(3) 0.0531(13) Uani 1 1 d . . .
C9 C 0.8253(11) -0.1182(9) 0.8821(4) 0.098(3) Uani 1 1 d . . .
C10 C 0.7558(8) 0.0119(7) 0.9832(3) 0.0614(15) Uani 1 1 d . . .
H10 H 0.7427 -0.0972 1.0018 0.074 Uiso 1 1 calc R . .
C11 C 0.7250(9) 0.1573(8) 1.0265(3) 0.0753(19) Uani 1 1 d . . .
C13 C 0.6745(12) 0.4355(9) 1.1077(4) 0.101(3) Uani 1 1 d . . .
C14 C 0.8080(9) 0.4199(9) 0.3649(3) 0.0740(18) Uani 1 1 d . . .
H14 H 0.8259 0.4649 0.3218 0.089 Uiso 1 1 calc R . .
C15 C 0.9480(8) 0.3626(9) 0.4045(3) 0.0748(18) Uani 1 1 d . . .
H15 H 1.0619 0.3687 0.3878 0.090 Uiso 1 1 calc R . .
C16 C 1.3737(8) 0.0780(9) 0.5909(3) 0.0733(17) Uani 1 1 d . . .
H16 H 1.4046 0.0881 0.5458 0.088 Uiso 1 1 calc R . .
C17 C 1.5019(8) 0.0240(9) 0.6380(4) 0.0811(19) Uani 1 1 d . . .
H17 H 1.6191 -0.0010 0.6244 0.097 Uiso 1 1 calc R . .
C18 C 1.4569(9) 0.0075(8) 0.7036(4) 0.0754(18) Uani 1 1 d . . .
H18 H 1.5436 -0.0299 0.7346 0.090 Uiso 1 1 calc R . .
C19 C 1.2840(8) 0.0454(7) 0.7250(3) 0.0607(15) Uani 1 1 d . . .
H19 H 1.2545 0.0333 0.7701 0.073 Uiso 1 1 calc R . .
C20 C 0.9096(7) -0.2134(7) 0.7741(3) 0.0591(14) Uani 1 1 d . . .
H20 H 0.9467 -0.1882 0.7306 0.071 Uiso 1 1 calc R . .
C21 C 0.8867(9) -0.3797(8) 0.7929(4) 0.0770(19) Uani 1 1 d . . .
H21 H 0.9081 -0.4669 0.7625 0.092 Uiso 1 1 calc R . .
C22 C 0.8335(16) -0.4154(11) 0.8550(5) 0.156(5) Uani 1 1 d . . .
H22 H 0.8178 -0.5284 0.8682 0.187 Uiso 1 1 calc R . .
C23 C 0.802(2) -0.2875(11) 0.8996(5) 0.200(7) Uani 1 1 d . . .
H23 H 0.7632 -0.3148 0.9428 0.240 Uiso 1 1 calc R . .
C24 C 0.6811(11) 0.1447(8) 1.0895(3) 0.091(2) Uani 1 1 d . . .
H24 H 0.6657 0.0363 1.1083 0.109 Uiso 1 1 calc R . .
C25 C 0.6563(11) 0.2863(9) 1.1298(3) 0.091(2) Uani 1 1 d . . .
H25 H 0.6252 0.2696 1.1746 0.109 Uiso 1 1 calc R . .
C28 C 0.651(2) 0.3289(16) 0.9927(6) 0.073(4) Uani 0.50 1 d P . .
H28 H 0.6270 0.3366 0.9473 0.088 Uiso 0.50 1 calc PR . .
C28A C 0.824(2) 0.2976(16) 1.0171(7) 0.076(4) Uani 0.50 1 d P . .
H28A H 0.9048 0.2984 0.9818 0.091 Uiso 0.50 1 calc PR . .
C27A C 0.803(2) 0.4331(17) 1.0589(7) 0.083(4) Uani 0.50 1 d P . .
H27A H 0.8751 0.5216 1.0542 0.099 Uiso 0.50 1 calc PR . .
C27 C 0.622(2) 0.4708(14) 1.0308(7) 0.082(4) Uani 0.50 1 d P . .
H27 H 0.5757 0.5787 1.0135 0.098 Uiso 0.50 1 calc PR . .
Br2A Br 0.5952(5) 0.6507(5) 1.14914(18) 0.0875(9) Uani 0.40 1 d P . .


_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 C1 1.894(6) . ?
Br2 Br2A 0.694(3) . ?
Br2 C13 1.911(7) . ?
S1 C7 1.775(5) . ?
S1 S2 2.030(2) . ?
S2 C8 1.772(6) . ?
N1 C5 1.249(7) . ?
N1 C6 1.409(7) . ?
N2 C10 1.230(8) . ?
N2 C9 1.398(8) . ?
C1 C14 1.351(9) . ?
C1 C2 1.354(9) . ?
C2 C3 1.374(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(8) . ?
C3 H3 0.9300 . ?
C4 C15 1.381(8) . ?
C4 C5 1.454(8) . ?
C5 H5 0.9300 . ?
C6 C16 1.388(8) . ?
C6 C7 1.389(7) . ?
C7 C19 1.377(7) . ?
C8 C9 1.364(8) . ?
C8 C20 1.367(7) . ?
C9 C23 1.383(10) . ?
C10 C11 1.451(8) . ?
C10 H10 0.9300 . ?
C11 C24 1.299(8) . ?
C11 C28A 1.403(14) . ?
C11 C28 1.526(14) . ?
C13 C25 1.250(9) . ?
C13 C27A 1.369(14) . ?
C13 C27 1.602(16) . ?
C13 Br2A 1.933(7) . ?
C14 C15 1.364(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.389(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.354(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.365(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.328(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(11) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.389(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C28 C27 1.364(17) . ?
C28 C27A 2.03(2) . ?
C28 H28 0.9300 . ?
C28A C27A 1.368(17) . ?
C28A H28A 0.9300 . ?
C27A H27A 0.9300 . ?
C27 H27 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
Br2A Br2 C13 81.4(6) . . ?
C7 S1 S2 105.44(18) . . ?
C8 S2 S1 105.08(19) . . ?
C5 N1 C6 124.3(5) . . ?
C10 N2 C9 124.2(6) . . ?
C14 C1 C2 120.9(6) . . ?
C14 C1 Br1 120.0(5) . . ?
C2 C1 Br1 119.1(5) . . ?
C1 C2 C3 120.2(6) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C15 117.9(5) . . ?
C3 C4 C5 120.3(5) . . ?
C15 C4 C5 121.8(5) . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C16 C6 C7 119.4(5) . . ?
C16 C6 N1 124.9(5) . . ?
C7 C6 N1 115.7(5) . . ?
C19 C7 C6 120.1(5) . . ?
C19 C7 S1 125.6(4) . . ?
C6 C7 S1 114.3(4) . . ?
C9 C8 C20 120.0(5) . . ?
C9 C8 S2 114.9(4) . . ?
C20 C8 S2 125.1(4) . . ?
C8 C9 C23 117.4(6) . . ?
C8 C9 N2 116.1(6) . . ?
C23 C9 N2 126.5(6) . . ?
N2 C10 C11 124.7(6) . . ?
N2 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
C24 C11 C28A 108.1(8) . . ?
C24 C11 C10 124.3(6) . . ?
C28A C11 C10 120.0(7) . . ?
C24 C11 C28 113.1(7) . . ?
C28A C11 C28 57.0(8) . . ?
C10 C11 C28 115.8(7) . . ?
C25 C13 C27A 111.3(9) . . ?
C25 C13 C27 114.1(7) . . ?
C27A C13 C27 59.8(8) . . ?
C25 C13 Br2 119.7(6) . . ?
C27A C13 Br2 115.4(7) . . ?
C27 C13 Br2 121.5(6) . . ?
C25 C13 Br2A 127.4(6) . . ?
C27A C13 Br2A 119.0(7) . . ?
C27 C13 Br2A 104.1(6) . . ?
Br2 C13 Br2A 20.80(11) . . ?
C1 C14 C15 118.8(6) . . ?
C1 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C4 121.8(6) . . ?
C14 C15 H15 119.1 . . ?
C4 C15 H15 119.1 . . ?
C6 C16 C17 119.6(6) . . ?
C6 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.8(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C7 C19 C18 119.7(6) . . ?
C7 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C8 121.4(6) . . ?
C21 C20 H20 119.3 . . ?
C8 C20 H20 119.3 . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 120.4(7) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C9 121.6(7) . . ?
C22 C23 H23 119.2 . . ?
C9 C23 H23 119.2 . . ?
C11 C24 C25 122.7(6) . . ?
C11 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C13 C25 C24 121.9(6) . . ?
C13 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C27 C28 C11 118.5(11) . . ?
C27 C28 C27A 47.4(9) . . ?
C11 C28 C27A 84.3(8) . . ?
C27 C28 H28 120.8 . . ?
C11 C28 H28 120.8 . . ?
C27A C28 H28 139.4 . . ?
C27A C28A C11 121.4(10) . . ?
C27A C28A H28A 119.3 . . ?
C11 C28A H28A 119.3 . . ?
C28A C27A C13 118.4(11) . . ?
C28A C27A C28 43.5(8) . . ?
C13 C27A C28 92.3(9) . . ?
C28A C27A H27A 120.8 . . ?
C13 C27A H27A 120.8 . . ?
C28 C27A H27A 132.0 . . ?
C28 C27 C13 114.2(10) . . ?
C28 C27 H27 122.9 . . ?
C13 C27 H27 122.9 . . ?
Br2 Br2A C13 77.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        23.71
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.061
