# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_3_C3
_database_code_depnum_ccdc_archive 'CCDC 925920'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-02-11 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 Hg N O S2'
_chemical_formula_weight         487.97

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'
Hg Hg -2.3894 9.2266 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   8.4810(5)
_cell_length_b                   21.8202(12)
_cell_length_c                   8.5851(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.740(4)
_cell_angle_gamma                90.00
_cell_volume                     1536.45(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3829
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    10.283
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            3829
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2999
_reflns_number_gt                2500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_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.

 residual electron density is in close proximity to the Hg atom
;

_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)+(0.0845P)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    constr
_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   0.00(2)
_refine_ls_number_reflns         2999
_refine_ls_number_parameters     182
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.072
_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
Hg1 Hg 0.00021(11) 0.06978(3) 0.00046(11) 0.0512(2) Uani 1 1 d . . .
S11 S -0.1342(5) -0.0027(2) -0.1965(4) 0.0483(9) Uani 1 1 d . . .
C12 C -0.2630(17) 0.0427(8) -0.3432(17) 0.042(3) Uani 1 1 d . . .
C14 C -0.3905(18) 0.0242(8) -0.4587(17) 0.042(3) Uani 1 1 d . . .
H14 H -0.4496 0.0532 -0.5295 0.050 Uiso 1 1 calc R . .
C15 C -0.4427(17) -0.0420(7) -0.4790(18) 0.038(3) Uani 1 1 d . . .
O15 O -0.386(2) -0.0853(7) -0.396(2) 0.071(5) Uani 1 1 d . . .
C21 C -0.579(2) -0.0551(10) -0.6333(19) 0.044(4) Uani 1 1 d . . .
S13 S -0.2055(6) 0.1204(2) -0.3318(6) 0.0621(12) Uani 1 1 d . . .
C17 C -0.351(3) 0.1595(9) -0.496(2) 0.070(6) Uani 1 1 d . . .
H17A H -0.3552 0.1391 -0.5960 0.106 Uiso 1 1 calc R . .
H17B H -0.3178 0.2012 -0.5024 0.106 Uiso 1 1 calc R . .
H17C H -0.4577 0.1587 -0.4759 0.106 Uiso 1 1 calc R . .
C22 C -0.6757(18) -0.0103(8) -0.7260(17) 0.042(3) Uani 1 1 d . . .
H22 H -0.6626 0.0302 -0.6905 0.051 Uiso 1 1 calc R . .
C26 C -0.600(2) -0.1143(10) -0.679(2) 0.065(6) Uani 1 1 d . . .
H26 H -0.5353 -0.1449 -0.6201 0.079 Uiso 1 1 calc R . .
C24 C -0.807(2) -0.0798(8) -0.908(2) 0.054(4) Uani 1 1 d . . .
H24 H -0.8808 -0.0882 -1.0059 0.065 Uiso 1 1 calc R . .
C25 C -0.725(3) -0.1288(9) -0.820(2) 0.062(5) Uani 1 1 d . . .
H25 H -0.7507 -0.1692 -0.8509 0.074 Uiso 1 1 calc R . .
C41 C 0.081(2) 0.1431(9) 0.1532(18) 0.055(4) Uani 1 1 d . . .
C42 C 0.237(2) 0.1692(9) 0.181(2) 0.063(5) Uani 1 1 d . . .
H42 H 0.3110 0.1525 0.1295 0.076 Uiso 1 1 calc R . .
C43 C 0.284(3) 0.2189(11) 0.283(3) 0.079(7) Uani 1 1 d . . .
H43 H 0.3891 0.2345 0.3006 0.094 Uiso 1 1 calc R . .
C44 C 0.177(3) 0.2445(10) 0.355(2) 0.072(6) Uani 1 1 d . . .
H44 H 0.2086 0.2784 0.4212 0.086 Uiso 1 1 calc R . .
C45 C 0.024(3) 0.2217(11) 0.333(2) 0.075(6) Uani 1 1 d . . .
H45 H -0.0490 0.2391 0.3853 0.090 Uiso 1 1 calc R . .
C46 C -0.023(2) 0.1712(8) 0.229(2) 0.058(4) Uani 1 1 d . . .
H46 H -0.1287 0.1564 0.2119 0.070 Uiso 1 1 calc R . .
N23 N -0.7850(16) -0.0222(9) -0.8616(17) 0.057(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0529(3) 0.0529(4) 0.0391(3) -0.0039(4) -0.00443(18) -0.0038(4)
S11 0.047(2) 0.051(3) 0.0368(17) -0.0057(16) -0.0075(15) 0.0061(18)
C12 0.034(7) 0.052(10) 0.035(7) -0.009(7) 0.003(5) -0.001(6)
C14 0.043(7) 0.037(9) 0.039(7) 0.001(6) 0.002(6) 0.012(6)
C15 0.051(8) 0.017(7) 0.043(8) -0.011(6) 0.006(7) 0.006(5)
O15 0.083(11) 0.049(10) 0.058(9) 0.015(8) -0.025(8) 0.005(8)
C21 0.039(8) 0.066(12) 0.024(7) 0.003(7) 0.002(6) -0.004(8)
S13 0.063(3) 0.044(3) 0.062(2) -0.001(2) -0.0175(19) -0.007(2)
C17 0.096(15) 0.041(12) 0.059(10) 0.013(9) -0.007(9) -0.020(10)
C22 0.050(8) 0.036(9) 0.033(6) 0.006(6) -0.004(6) 0.011(6)
C26 0.055(10) 0.066(14) 0.064(11) -0.037(11) -0.005(8) 0.007(9)
C24 0.068(11) 0.040(11) 0.045(9) -0.019(7) -0.001(8) -0.008(8)
C25 0.079(12) 0.041(11) 0.053(9) -0.014(8) -0.005(8) -0.006(9)
C41 0.051(9) 0.067(13) 0.037(7) 0.006(8) -0.004(6) -0.005(8)
C42 0.067(11) 0.046(12) 0.064(11) -0.003(9) -0.005(9) 0.006(9)
C43 0.071(13) 0.062(15) 0.075(13) 0.019(11) -0.031(11) -0.035(11)
C44 0.116(19) 0.037(11) 0.050(10) 0.012(8) -0.001(11) -0.008(11)
C45 0.102(16) 0.062(15) 0.054(10) -0.019(10) 0.007(10) 0.003(12)
C46 0.071(11) 0.031(10) 0.065(10) 0.019(8) 0.005(9) -0.003(7)
N23 0.032(6) 0.080(12) 0.052(8) -0.007(8) -0.001(6) 0.004(7)

_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
Hg1 C41 2.072(19) . ?
Hg1 S11 2.383(4) . ?
S11 C12 1.750(17) . ?
C12 C14 1.33(2) . ?
C12 S13 1.758(19) . ?
C14 C15 1.51(2) . ?
C15 O15 1.21(2) . ?
C15 C21 1.55(2) . ?
C21 C26 1.35(3) . ?
C21 C22 1.39(2) . ?
S13 C17 1.83(2) . ?
C22 N23 1.32(2) . ?
C26 C25 1.42(3) . ?
C24 N23 1.32(2) . ?
C24 C25 1.39(3) . ?
C41 C46 1.37(3) . ?
C41 C42 1.40(3) . ?
C42 C43 1.39(3) . ?
C43 C44 1.34(3) . ?
C44 C45 1.36(3) . ?
C45 C46 1.41(3) . ?

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
C41 Hg1 S11 169.4(5) . . ?
C12 S11 Hg1 103.5(6) . . ?
C14 C12 S11 127.2(14) . . ?
C14 C12 S13 119.7(13) . . ?
S11 C12 S13 113.1(8) . . ?
C12 C14 C15 122.4(15) . . ?
O15 C15 C14 128.2(15) . . ?
O15 C15 C21 117.5(16) . . ?
C14 C15 C21 114.1(14) . . ?
C26 C21 C22 119.4(16) . . ?
C26 C21 C15 116.2(17) . . ?
C22 C21 C15 124.4(17) . . ?
C12 S13 C17 106.4(8) . . ?
N23 C22 C21 123.1(17) . . ?
C21 C26 C25 118.5(19) . . ?
N23 C24 C25 123.8(16) . . ?
C24 C25 C26 116.8(18) . . ?
C46 C41 C42 115.5(18) . . ?
C46 C41 Hg1 120.1(13) . . ?
C42 C41 Hg1 124.4(14) . . ?
C43 C42 C41 122(2) . . ?
C44 C43 C42 120(2) . . ?
C43 C44 C45 121(2) . . ?
C44 C45 C46 118(2) . . ?
C41 C46 C45 122.9(19) . . ?
C24 N23 C22 118.0(16) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.500
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.219
####################################################################### 
# 
# 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_1_C1
_database_code_depnum_ccdc_archive 'CCDC 1025406'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H16 Hg O2 S2'
_chemical_formula_weight         517.01

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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   11.7409(15)
_cell_length_b                   5.3998(10)
_cell_length_c                   13.192(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.737(14)
_cell_angle_gamma                90.00
_cell_volume                     834.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3457
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      27.50


_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    9.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.18317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3457
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.1233
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2912
_reflns_number_gt                2050
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;


_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.
 
 residual electron density is in close proximity to the Hg atom
;

_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)+(0.0814P)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    constr
_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   0.00(3)
_refine_ls_number_reflns         2912
_refine_ls_number_parameters     201
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_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
Hg1 Hg 0.01350(6) 0.9957(2) 0.13138(5) 0.0456(3) Uani 1 1 d . . .
S11 S 0.1188(4) 0.984(3) -0.0164(3) 0.0427(11) Uani 1 1 d . . .
S13 S 0.3686(4) 0.996(3) -0.0413(4) 0.0610(15) Uani 1 1 d . . .
C12 C 0.254(2) 0.885(4) 0.0278(15) 0.042(5) Uani 1 1 d . . .
C14 C 0.2892(18) 0.714(4) 0.0974(15) 0.045(6) Uani 1 1 d D . .
H14 H 0.3679 0.6955 0.1074 0.054 Uiso 1 1 calc R . .
C15 C 0.2227(18) 0.555(4) 0.1588(15) 0.046(7) Uani 1 1 d D . .
O15 O 0.1162(13) 0.563(2) 0.1554(11) 0.054(5) Uani 1 1 d . . .
C17 C 0.320(2) 1.268(5) -0.1055(19) 0.071(8) Uani 1 1 d . . .
H17A H 0.3022 1.2312 -0.1760 0.107 Uiso 1 1 calc R . .
H17B H 0.3779 1.3928 -0.0993 0.107 Uiso 1 1 calc R . .
H17C H 0.2522 1.3273 -0.0759 0.107 Uiso 1 1 calc R . .
C41 C -0.0725(17) 1.023(7) 0.2647(13) 0.037(7) Uani 1 1 d . . .
C42 C -0.152(2) 1.194(5) 0.2834(16) 0.057(7) Uani 1 1 d . . .
H42 H -0.1710 1.3108 0.2334 0.069 Uiso 1 1 calc R . .
C43 C -0.203(3) 1.205(6) 0.369(2) 0.078(9) Uani 1 1 d . . .
H43 H -0.2562 1.3292 0.3789 0.093 Uiso 1 1 calc R . .
C44 C -0.180(2) 1.035(6) 0.4433(18) 0.059(9) Uani 1 1 d . . .
H44 H -0.2174 1.0433 0.5030 0.070 Uiso 1 1 calc R . .
C45 C -0.101(3) 0.849(5) 0.432(2) 0.063(7) Uani 1 1 d . . .
H45 H -0.0815 0.7390 0.4847 0.075 Uiso 1 1 calc R . .
C46 C -0.051(2) 0.834(5) 0.338(2) 0.058(7) Uani 1 1 d . . .
H46 H -0.0040 0.7007 0.3235 0.069 Uiso 1 1 calc R . .
C21 C 0.283(2) 0.363(4) 0.2247(16) 0.044(5) Uani 1 1 d . . .
C22 C 0.222(2) 0.240(4) 0.2969(14) 0.044(6) Uani 1 1 d . . .
H22 H 0.1471 0.2846 0.3063 0.052 Uiso 1 1 calc R . .
C23 C 0.272(2) 0.053(6) 0.3535(16) 0.057(10) Uani 1 1 d . . .
H23 H 0.2302 -0.0283 0.4009 0.068 Uiso 1 1 calc R . .
C24 C 0.3819(17) -0.015(8) 0.3416(12) 0.044(4) Uani 1 1 d . . .
C25 C 0.447(2) 0.106(4) 0.2739(14) 0.046(6) Uani 1 1 d . . .
H25 H 0.5232 0.0627 0.2679 0.055 Uiso 1 1 calc R . .
C26 C 0.396(2) 0.294(4) 0.2147(18) 0.053(7) Uani 1 1 d . . .
H26 H 0.4382 0.3749 0.1675 0.063 Uiso 1 1 calc R . .
O27 O 0.4222(16) -0.209(3) 0.4041(13) 0.062(5) Uani 1 1 d . . .
C28 C 0.538(3) -0.281(6) 0.395(2) 0.085(9) Uani 1 1 d . . .
H28A H 0.5477 -0.3311 0.3264 0.127 Uiso 1 1 calc R . .
H28B H 0.5560 -0.4167 0.4402 0.127 Uiso 1 1 calc R . .
H28C H 0.5869 -0.1436 0.4124 0.127 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0326(4) 0.0600(5) 0.0453(4) -0.0034(8) 0.0098(3) 0.0019(11)
S11 0.029(2) 0.064(3) 0.0348(19) -0.002(7) 0.0044(17) 0.003(6)
S13 0.034(3) 0.082(4) 0.068(3) 0.022(7) 0.018(2) -0.002(8)
C12 0.040(14) 0.051(12) 0.037(10) -0.005(9) 0.007(10) -0.003(10)
C14 0.026(12) 0.064(15) 0.045(12) 0.016(11) 0.004(10) -0.003(11)
C15 0.036(12) 0.05(2) 0.047(11) -0.008(10) -0.010(10) 0.004(10)
O15 0.038(9) 0.051(13) 0.072(9) 0.016(8) 0.005(8) 0.008(7)
C17 0.07(2) 0.08(2) 0.065(16) 0.020(16) 0.026(15) -0.019(16)
C41 0.039(10) 0.035(19) 0.037(8) -0.022(12) -0.012(8) 0.001(13)
C42 0.07(2) 0.059(15) 0.038(12) -0.010(12) -0.015(13) 0.016(15)
C43 0.09(2) 0.09(2) 0.064(16) 0.012(17) 0.034(17) 0.032(19)
C44 0.046(13) 0.06(3) 0.071(14) -0.014(15) 0.019(11) -0.002(16)
C45 0.060(19) 0.067(18) 0.063(16) 0.021(13) 0.014(15) -0.012(15)
C46 0.043(16) 0.051(16) 0.081(17) -0.003(14) 0.020(14) 0.009(12)
C21 0.041(14) 0.050(13) 0.041(11) 0.007(10) -0.004(11) -0.004(11)
C22 0.052(15) 0.048(14) 0.032(10) -0.010(10) 0.009(10) 0.011(12)
C23 0.039(12) 0.09(3) 0.042(10) 0.006(13) 0.005(9) -0.013(14)
C24 0.053(12) 0.045(10) 0.033(8) 0.01(2) -0.007(8) 0.00(3)
C25 0.051(15) 0.051(12) 0.036(10) 0.009(10) 0.003(10) -0.013(11)
C26 0.066(17) 0.029(11) 0.067(15) -0.021(11) 0.033(13) -0.001(12)
O27 0.056(12) 0.068(11) 0.062(10) 0.027(9) 0.004(9) -0.003(10)
C28 0.09(3) 0.09(2) 0.082(19) 0.030(18) -0.004(18) 0.01(2)

_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
Hg1 C41 2.090(19) . ?
Hg1 S11 2.377(4) . ?
Hg1 O15 2.638(14) . ?
S11 C12 1.74(2) . ?
S13 C17 1.77(3) . ?
S13 C12 1.78(2) . ?
C12 C14 1.35(3) . ?
C14 C15 1.443(17) . ?
C15 O15 1.25(2) . ?
C15 C21 1.50(3) . ?
C41 C42 1.34(4) . ?
C41 C46 1.42(4) . ?
C42 C43 1.32(3) . ?
C43 C44 1.36(4) . ?
C44 C45 1.38(4) . ?
C45 C46 1.42(3) . ?
C21 C22 1.40(3) . ?
C21 C26 1.40(3) . ?
C22 C23 1.36(3) . ?
C23 C24 1.36(3) . ?
C24 C25 1.38(3) . ?
C24 O27 1.40(4) . ?
C25 C26 1.39(3) . ?
O27 C28 1.42(4) . ?

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
C41 Hg1 S11 176.6(10) . . ?
C41 Hg1 O15 101.8(11) . . ?
S11 Hg1 O15 79.4(5) . . ?
C12 S11 Hg1 104.3(7) . . ?
C17 S13 C12 107.1(12) . . ?
C14 C12 S11 132.0(18) . . ?
C14 C12 S13 112.1(18) . . ?
S11 C12 S13 115.3(12) . . ?
C12 C14 C15 130(2) . . ?
O15 C15 C14 122.5(19) . . ?
O15 C15 C21 118.5(18) . . ?
C14 C15 C21 119(2) . . ?
C15 O15 Hg1 118.9(13) . . ?
C42 C41 C46 118(2) . . ?
C42 C41 Hg1 126(2) . . ?
C46 C41 Hg1 116(2) . . ?
C43 C42 C41 123(2) . . ?
C42 C43 C44 120(3) . . ?
C43 C44 C45 122(2) . . ?
C44 C45 C46 117(3) . . ?
C45 C46 C41 119(2) . . ?
C22 C21 C26 118(2) . . ?
C22 C21 C15 119(2) . . ?
C26 C21 C15 123(2) . . ?
C23 C22 C21 121(2) . . ?
C22 C23 C24 121(3) . . ?
C23 C24 C25 121(3) . . ?
C23 C24 O27 115(2) . . ?
C25 C24 O27 124(2) . . ?
C24 C25 C26 118(3) . . ?
C25 C26 C21 121(2) . . ?
C24 O27 C28 116.3(19) . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         2.328
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.239
####################################################################### 
# 
# 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_2_C2
_database_code_depnum_ccdc_archive 'CCDC 1025407'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H13 Br Hg O S2'
_chemical_formula_weight         565.88

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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   14.070(2)
_cell_length_b                   5.2265(6)
_cell_length_c                   23.417(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.24(2)
_cell_angle_gamma                90.00
_cell_volume                     1644.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7973
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    12.053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32245
_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;



_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Mo Kα'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7973
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2750
_reflns_number_gt                2110
_reflns_threshold_expression     >2sigma(I)


_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.

 residual electron density is in close proximity to the Hg atom
;

_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)+(0.1139P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2750
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1876
_refine_ls_wR_factor_gt          0.1681
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000



_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


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
Hg1 Hg 0.36980(4) 0.19378(11) 0.22669(3) 0.0434(3) Uani 1 1 d . . .
S11 S 0.5070(3) 0.2094(7) 0.3152(2) 0.0483(10) Uani 1 1 d . . .
S13 S 0.5216(4) 0.2001(8) 0.4440(2) 0.0542(11) Uani 1 1 d . . .
Br24 Br 0.03795(13) 1.4492(3) 0.36592(9) 0.0630(6) Uani 1 1 d . . .
C15 C 0.3284(11) 0.646(2) 0.3225(7) 0.037(3) Uani 1 1 d . . .
C14 C 0.3881(11) 0.483(2) 0.3723(7) 0.043(4) Uani 1 1 d . . .
H14 H 0.3754 0.5024 0.4088 0.052 Uiso 1 1 calc R . .
C12 C 0.4592(11) 0.310(2) 0.3706(7) 0.036(3) Uani 1 1 d . . .
C41 C 0.2549(9) 0.193(2) 0.1506(7) 0.032(3) Uani 1 1 d . . .
C42 C 0.1804(15) 0.374(3) 0.1385(9) 0.061(5) Uani 1 1 d . . .
H42 H 0.1806 0.4941 0.1680 0.073 Uiso 1 1 calc R . .
C43 C 0.1061(15) 0.387(4) 0.0854(10) 0.067(5) Uani 1 1 d . . .
H43 H 0.0574 0.5130 0.0793 0.080 Uiso 1 1 calc R . .
C44 C 0.1039(12) 0.216(3) 0.0419(9) 0.054(4) Uani 1 1 d . . .
H44 H 0.0542 0.2270 0.0055 0.065 Uiso 1 1 calc R . .
C45 C 0.1724(11) 0.029(3) 0.0501(7) 0.052(4) Uani 1 1 d . . .
H45 H 0.1698 -0.0868 0.0195 0.062 Uiso 1 1 calc R . .
C46 C 0.2442(10) 0.007(3) 0.1022(7) 0.046(4) Uani 1 1 d . . .
H46 H 0.2886 -0.1288 0.1078 0.055 Uiso 1 1 calc R . .
C21 C 0.2578(12) 0.830(3) 0.3359(8) 0.045(4) Uani 1 1 d . . .
C26 C 0.2617(13) 0.908(3) 0.3952(8) 0.058(5) Uani 1 1 d . . .
H26 H 0.3089 0.8380 0.4281 0.069 Uiso 1 1 calc R . .
C25 C 0.1953(12) 1.085(3) 0.4031(8) 0.056(4) Uani 1 1 d . . .
H25 H 0.1956 1.1312 0.4415 0.067 Uiso 1 1 calc R . .
C24 C 0.1296(13) 1.194(3) 0.3553(9) 0.052(4) Uani 1 1 d . . .
C23 C 0.1215(13) 1.129(3) 0.2958(8) 0.051(4) Uani 1 1 d . . .
H23 H 0.0751 1.2064 0.2636 0.062 Uiso 1 1 calc R . .
C22 C 0.1879(12) 0.941(3) 0.2877(8) 0.052(4) Uani 1 1 d . . .
H22 H 0.1848 0.8892 0.2491 0.063 Uiso 1 1 calc R . .
C17 C 0.5978(13) -0.066(3) 0.4352(8) 0.059(5) Uani 1 1 d . . .
H17A H 0.5613 -0.1691 0.4021 0.088 Uiso 1 1 calc R . .
H17B H 0.6155 -0.1668 0.4710 0.088 Uiso 1 1 calc R . .
H17C H 0.6570 -0.0022 0.4277 0.088 Uiso 1 1 calc R . .
O15 O 0.3363(9) 0.6374(19) 0.2715(6) 0.059(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0498(5) 0.0467(4) 0.0333(4) -0.0015(2) 0.0116(3) -0.0018(2)
S11 0.057(3) 0.058(2) 0.038(2) -0.0020(18) 0.027(2) 0.0013(18)
S13 0.067(3) 0.063(2) 0.034(2) 0.0055(18) 0.018(2) 0.020(2)
Br24 0.0647(12) 0.0607(10) 0.0691(14) 0.0043(9) 0.0285(11) 0.0177(8)
C15 0.037(8) 0.031(6) 0.042(9) -0.006(6) 0.010(7) -0.008(6)
C14 0.056(9) 0.046(7) 0.035(9) -0.002(7) 0.024(8) -0.004(7)
C12 0.037(8) 0.040(7) 0.030(8) -0.005(6) 0.006(7) 0.004(6)
C41 0.019(7) 0.040(7) 0.033(8) 0.001(6) -0.001(6) -0.001(5)
C42 0.095(15) 0.039(7) 0.068(14) -0.003(8) 0.056(13) 0.006(9)
C43 0.073(14) 0.062(10) 0.065(14) 0.021(10) 0.021(12) 0.025(10)
C44 0.037(9) 0.057(9) 0.052(12) 0.019(8) -0.011(9) -0.007(8)
C45 0.036(9) 0.068(10) 0.036(9) -0.003(8) -0.014(7) -0.013(8)
C46 0.025(7) 0.047(8) 0.044(9) -0.019(7) -0.022(6) 0.001(6)
C21 0.053(10) 0.047(8) 0.041(10) 0.000(7) 0.022(9) -0.012(7)
C26 0.071(12) 0.049(8) 0.051(11) 0.000(8) 0.016(10) 0.029(9)
C25 0.062(11) 0.069(10) 0.033(9) -0.007(8) 0.007(9) 0.011(9)
C24 0.057(11) 0.041(8) 0.064(13) 0.005(8) 0.028(10) 0.005(7)
C23 0.056(10) 0.058(9) 0.035(9) 0.008(7) 0.006(8) 0.006(8)
C22 0.060(11) 0.062(9) 0.035(9) 0.010(8) 0.015(8) 0.010(8)
C17 0.076(12) 0.048(8) 0.060(12) 0.018(8) 0.033(11) 0.023(8)
O15 0.085(9) 0.053(6) 0.050(8) 0.002(5) 0.034(7) 0.009(6)

_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
Hg1 C41 2.019(15) . ?
Hg1 S11 2.378(5) . ?
Hg1 O15 2.644(10) . ?
S11 C12 1.713(13) . ?
S13 C12 1.778(16) . ?
S13 C17 1.803(14) . ?
Br24 C24 1.922(14) . ?
C15 O15 1.234(18) . ?
C15 C14 1.48(2) . ?
C15 C21 1.48(2) . ?
C14 C12 1.358(18) . ?
C14 H14 0.9300 . ?
C41 C42 1.38(2) . ?
C41 C46 1.46(2) . ?
C42 C43 1.37(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.35(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.35(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.34(2) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C21 C22 1.39(2) . ?
C21 C26 1.43(2) . ?
C26 C25 1.37(2) . ?
C26 H26 0.9300 . ?
C25 C24 1.35(2) . ?
C25 H25 0.9300 . ?
C24 C23 1.41(2) . ?
C23 C22 1.41(2) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C41 Hg1 S11 177.9(4) . . ?
C41 Hg1 O15 99.4(5) . . ?
S11 Hg1 O15 79.5(3) . . ?
C12 S11 Hg1 105.7(6) . . ?
C12 S13 C17 106.1(7) . . ?
O15 C15 C14 123.1(12) . . ?
O15 C15 C21 119.2(14) . . ?
C14 C15 C21 117.7(13) . . ?
C12 C14 C15 127.6(13) . . ?
C12 C14 H14 116.2 . . ?
C15 C14 H14 116.2 . . ?
C14 C12 S11 133.1(13) . . ?
C14 C12 S13 110.2(11) . . ?
S11 C12 S13 116.2(8) . . ?
C42 C41 C46 113.5(15) . . ?
C42 C41 Hg1 122.6(12) . . ?
C46 C41 Hg1 123.9(10) . . ?
C41 C42 C43 123.2(16) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C44 C43 C42 119.6(16) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 121.2(18) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 120.4(16) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 121.9(14) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C22 C21 C26 119.1(14) . . ?
C22 C21 C15 117.2(14) . . ?
C26 C21 C15 123.7(15) . . ?
C25 C26 C21 119.5(17) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C24 C25 C26 120.1(16) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C24 C23 123.7(14) . . ?
C25 C24 Br24 120.4(13) . . ?
C23 C24 Br24 115.8(14) . . ?
C24 C23 C22 116.1(16) . . ?
C24 C23 H23 121.9 . . ?
C22 C23 H23 121.9 . . ?
C21 C22 C23 121.4(15) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
S13 C17 H17A 109.5 . . ?
S13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 O15 Hg1 119.6(9) . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         2.356
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.264
