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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_23dichloro

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H3 Cl2 N2 S2'
_chemical_formula_sum            'C7 H3 Cl2 N2 S2'
_chemical_formula_weight         250.13

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   7.3579(15)
_cell_length_b                   13.615(3)
_cell_length_c                   17.984(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.78(3)
_cell_angle_gamma                90.00
_cell_volume                     1763.7(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'

# Experimental Details

_exptl_special_details           
; 
The refinement was complicated by twinning of the data however all non-
 hydrogen atoms were refined with anisotropic thermal displacement
 parameters.  There were many indications of twinning, including the fact that
 the refinement stalled at 29.86%.  The application TwinRotMat of the PLATON
 (Spek 2005) suite of programs was used to determine the appropriate twin law
 and to generate an HKLF5 file for further refinement.  The R values, K value,
 esds and background noise  were all significantly improved, indicating the
 correct twin assignment.  A test for higher symmetry using ADDSYM (Spek
 2005) detected a potential lattice centering or halving.  The data were
 reprocessed with the alternative C-centered cell (a 7.3579  b 35.2177 c
 13.6134 90 90.01 90) however no suitable solution could be refined using this
 cell (for monoclinic or orthorhombic space groups)   

;

_diffrn_ambient_temperature      180(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'thin slice ω and φ scans'
_diffrn_reflns_number            18162
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.13
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3095
_reflns_number_gt                2466
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'



_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)+(0.0161P)²+2.7058P] 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         3095
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.2607(3) 0.25587(12) 0.54445(7) 0.0433(4) Uani 1 1 d . . .
S2 S 0.2062(3) 0.14285(11) 0.46412(7) 0.0404(4) Uani 1 1 d . . .
N1 N 0.2279(7) 0.3429(3) 0.4814(2) 0.0362(12) Uani 1 1 d . . .
N2 N 0.1592(7) 0.2178(3) 0.3915(2) 0.0355(12) Uani 1 1 d . . .
C1 C 0.1782(8) 0.3116(4) 0.4094(3) 0.0288(13) Uani 1 1 d . . .
C2 C 0.1292(7) 0.3904(4) 0.3505(2) 0.0248(12) Uani 1 1 d . . .
C3 C 0.1378(7) 0.3786(3) 0.2736(2) 0.0242(11) Uani 1 1 d . . .
C4 C 0.0821(7) 0.4557(4) 0.2232(3) 0.0264(12) Uani 1 1 d . . .
C5 C 0.0182(7) 0.5422(3) 0.2473(3) 0.0288(12) Uani 1 1 d . . .
H5A H -0.0222 0.5934 0.2119 0.035 Uiso 1 1 calc R . .
C6 C 0.0126(8) 0.5548(4) 0.3234(3) 0.0304(13) Uani 1 1 d . . .
H6A H -0.0293 0.6152 0.3405 0.037 Uiso 1 1 calc R . .
C7 C 0.0679(8) 0.4797(3) 0.3740(3) 0.0284(12) Uani 1 1 d . . .
H7A H 0.0643 0.4890 0.4261 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.22567(19) 0.27259(8) 0.23982(6) 0.0299(3) Uani 1 1 d . . .
Cl2 Cl 0.0850(2) 0.44253(10) 0.12693(7) 0.0344(3) Uani 1 1 d . . .
S3 S 0.8347(2) 0.25601(11) 0.55273(7) 0.0402(4) Uani 1 1 d . . .
S4 S 0.7713(2) 0.14150(11) 0.47427(7) 0.0396(4) Uani 1 1 d . . .
N3 N 0.7785(7) 0.3422(3) 0.4898(2) 0.0331(12) Uani 1 1 d . . .
N4 N 0.7019(8) 0.2134(3) 0.4017(2) 0.0357(12) Uani 1 1 d . . .
Cl3 Cl 0.73042(18) 0.27197(8) 0.24535(6) 0.0277(3) Uani 1 1 d . . .
Cl4 Cl 0.5880(2) 0.44646(10) 0.13681(6) 0.0326(3) Uani 1 1 d . . .
C9 C 0.6477(7) 0.3864(3) 0.3604(3) 0.0276(13) Uani 1 1 d . . .
C10 C 0.6483(8) 0.3763(3) 0.2829(2) 0.0272(12) Uani 1 1 d . . .
C11 C 0.5847(7) 0.4537(4) 0.2338(2) 0.0269(12) Uani 1 1 d . . .
C12 C 0.5195(8) 0.5408(4) 0.2602(3) 0.0303(12) Uani 1 1 d . . .
H12A H 0.4756 0.5929 0.2260 0.036 Uiso 1 1 calc R . .
C13 C 0.5201(8) 0.5498(4) 0.3367(3) 0.0332(13) Uani 1 1 d . . .
H13A H 0.4773 0.6087 0.3557 0.040 Uiso 1 1 calc R . .
C14 C 0.5829(8) 0.4730(4) 0.3861(3) 0.0306(13) Uani 1 1 d . . .
H14A H 0.5814 0.4799 0.4385 0.037 Uiso 1 1 calc R . .
C8 C 0.7138(9) 0.3097(4) 0.4187(2) 0.0311(13) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.623(4) . ?
S1 S2 2.093(2) . ?
S2 N2 1.638(4) . ?
N1 C1 1.340(6) . ?
N2 C1 1.317(6) . ?
C1 C2 1.499(7) . ?
C2 C7 1.393(7) . ?
C2 C3 1.407(7) . ?
C3 C4 1.392(6) . ?
C3 Cl1 1.741(5) . ?
C4 C5 1.369(7) . ?
C4 Cl2 1.746(5) . ?
C5 C6 1.390(7) . ?
C6 C7 1.374(7) . ?
C5 H5A 0.950 . ?
C6 H6A 0.950 . ?
C7 H7A 0.950 . ?
S3 N3 1.624(4) . ?
S3 S4 2.0906(19) . ?
S4 N4 1.628(4) . ?
N3 C8 1.344(6) . ?
N4 C8 1.345(6) . ?
Cl3 C10 1.734(5) . ?
Cl4 C11 1.752(5) . ?
C9 C14 1.386(7) . ?
C9 C10 1.402(7) . ?
C9 C8 1.490(6) . ?
C10 C11 1.392(6) . ?
C11 C12 1.398(7) . ?
C12 C13 1.382(7) . ?
C13 C14 1.388(7) . ?
C12 H12A 0.950 . ?
C13 H13A 0.950 . ?
C14 H14A 0.950 . ?

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
N1 S1 S2 94.25(16) . . ?
N2 S2 S1 94.12(16) . . ?
C1 N1 S1 114.5(4) . . ?
C1 N2 S2 114.4(3) . . ?
N2 C1 N1 122.6(4) . . ?
N2 C1 C2 121.5(4) . . ?
N1 C1 C2 115.7(4) . . ?
C7 C2 C3 118.7(4) . . ?
C7 C2 C1 117.2(4) . . ?
C3 C2 C1 124.1(4) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 Cl1 118.7(4) . . ?
C2 C3 Cl1 122.1(4) . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 Cl2 118.4(4) . . ?
C3 C4 Cl2 120.4(4) . . ?
C4 C5 C6 119.9(5) . . ?
C7 C6 C5 119.8(5) . . ?
C6 C7 C2 121.3(5) . . ?
C4 C5 H5A 120 . . ?
C6 C5 H5A 120 . . ?
C5 C6 H6A 120 . . ?
C7 C6 H6A 120 . . ?
C2 C7 H7A 119 . . ?
C6 C7 H7A 119 . . ?
N3 S3 S4 94.50(15) . . ?
N4 S4 S3 94.78(16) . . ?
C8 N3 S3 114.5(3) . . ?
C8 N4 S4 114.0(3) . . ?
C14 C9 C10 119.0(4) . . ?
C14 C9 C8 116.5(4) . . ?
C10 C9 C8 124.4(5) . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 Cl3 118.2(4) . . ?
C9 C10 Cl3 122.6(4) . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 Cl4 121.1(4) . . ?
C12 C11 Cl4 117.4(4) . . ?
C13 C12 C11 118.8(5) . . ?
C12 C13 C14 120.2(5) . . ?
C9 C14 C13 121.4(5) . . ?
N3 C8 N4 122.1(4) . . ?
N3 C8 C9 116.1(4) . . ?
N4 C8 C9 121.7(4) . . ?
C11 C12 H12A 121 . . ?
C13 C12 H12A 121 . . ?
C12 C13 H13A 120 . . ?
C14 C13 H13A 120 . . ?
C9 C14 H14A 119 . . ?
C13 C14 H14A 119 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 986033'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_24dichloro

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H3 Cl2 N2 S2'
_chemical_formula_sum            'C7 H3 Cl2 N2 S2'
_chemical_formula_weight         250.13

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'
Cl Cl 0.1484 0.1585 '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
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.057(3)
_cell_length_b                   7.2462(14)
_cell_length_c                   15.986(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.32(3)
_cell_angle_gamma                90.00
_cell_volume                     1743.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1286
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_T_max  0.7672
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
;

_diffrn_ambient_temperature      100(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_reflns_number            3940
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         20.84
_reflns_number_total             1746
_reflns_number_gt                1178
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXTL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL 2013'
_computing_publication_material  'SHELXTL 2013'

_refine_special_details          
;
Initial indexing identified a monoclinic space group P2(1)/c with a
short b-axis [ a = 15.074, b = 3.621, c = 16.098, beta = 91.16]. 
Structure identification afforded a single molecule in the asymmetric unit
but with elongated elipsoids for both heterocyclic S and N atoms.An examination
of the disorder revealed a possible supercell associated with a doubling of the
crystallographic b-axis. No clear superell was evident from the observed data
 despite examining multiple crystals; a total of 3 data sets were collected over
the range 100 - 273 K, prepared from 3 separate preparations in attempts to 
resolve this problem.

The original data were reprocessed into the larger supercell and the structure
solved and refined in P-1 with four molecules in the asymmetric unit. Residuals
remained high until a merohedral twin was identified within TWINROTMAT within 
PLATON. Inclusion of the twin law [1 0 0 0 -1 0 0 0 1] led to much improved 
residuals.

With a poor data:parameter ratio, all atoms were refined isotropically with 
common U(iso) for each atom type (C, N, S, Cl) (EADP) and geometric restraints
for aromatic and heterocyclic rings (SAME) and C-Cl bonds (DFIX). H atoms were 
added at calculated positions and refined with a riding model. The final 
filenm.ins file is included in this cif. 

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+14.9427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1755
_refine_ls_number_parameters     183
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S11 S 0.6197(3) 0.1853(7) 0.7118(3) 0.0118(13) Uiso 1 1 d D . . . .
S12 S 0.5215(3) 0.2185(8) 0.6176(3) 0.0135(14) Uiso 1 1 d D . . . .
N11 N 0.7005(8) 0.138(2) 0.6474(8) 0.0150(17) Uiso 1 1 d D . . . .
N12 N 0.5894(8) 0.1808(18) 0.5410(7) 0.0108(17) Uiso 1 1 d D . . . .
C10 C 0.6728(9) 0.140(3) 0.5675(9) 0.0138(19) Uiso 1 1 d D . . . .
C11 C 0.7385(13) 0.088(4) 0.5004(13) 0.0113(18) Uiso 1 1 d D . . . .
C12 C 0.8315(13) 0.105(5) 0.5035(14) 0.0116(17) Uiso 1 1 d D . . . .
C13 C 0.8813(13) 0.056(5) 0.4356(14) 0.0126(17) Uiso 1 1 d D . . . .
H13 H 0.9438 0.0735 0.4387 0.015 Uiso 1 1 calc R U . . .
C14 C 0.8432(12) -0.017(5) 0.3629(14) 0.0150(16) Uiso 1 1 d D . . . .
C15 C 0.7514(12) -0.038(4) 0.3596(12) 0.0141(18) Uiso 1 1 d D . . . .
H15 H 0.7232 -0.0883 0.3109 0.017 Uiso 1 1 calc R U . . .
C16 C 0.7015(12) 0.013(4) 0.4268(13) 0.0129(18) Uiso 1 1 d D . . . .
H16 H 0.6390 -0.0035 0.4231 0.015 Uiso 1 1 calc R U . . .
Cl12 Cl 0.8867(6) 0.2030(13) 0.5906(6) 0.017(4) Uiso 1 1 d D . . . .
Cl14 Cl 0.9175(7) -0.0703(15) 0.2795(6) 0.013(4) Uiso 1 1 d D . . . .
S21 S 0.6401(3) 0.6170(8) 0.7109(3) 0.0151(14) Uiso 1 1 d D . . . .
S22 S 0.5370(3) 0.6489(8) 0.6210(3) 0.0129(14) Uiso 1 1 d D . . . .
N21 N 0.7183(8) 0.588(2) 0.6431(8) 0.0150(17) Uiso 1 1 d D . . . .
N22 N 0.6021(8) 0.6288(19) 0.5410(7) 0.0108(17) Uiso 1 1 d D . . . .
C20 C 0.6885(9) 0.599(3) 0.5631(9) 0.0138(19) Uiso 1 1 d D . . . .
C21 C 0.7484(12) 0.565(4) 0.4932(13) 0.0113(18) Uiso 1 1 d D . . . .
C22 C 0.8404(13) 0.596(5) 0.4978(13) 0.0116(17) Uiso 1 1 d D . . . .
C23 C 0.8941(13) 0.553(5) 0.4325(15) 0.0126(17) Uiso 1 1 d D . . . .
H23 H 0.9564 0.5731 0.4363 0.015 Uiso 1 1 calc R U . . .
C24 C 0.8554(12) 0.480(5) 0.3616(14) 0.0150(16) Uiso 1 1 d D . . . .
C25 C 0.7654(12) 0.453(4) 0.3513(12) 0.0141(18) Uiso 1 1 d D . . . .
H25 H 0.7406 0.4082 0.3001 0.017 Uiso 1 1 calc R U . . .
C26 C 0.7125(12) 0.495(4) 0.4181(13) 0.0129(18) Uiso 1 1 d D . . . .
H26 H 0.6502 0.4755 0.4130 0.015 Uiso 1 1 calc R U . . .
Cl22 Cl 0.8930(6) 0.6779(13) 0.5875(6) 0.015(4) Uiso 1 1 d D . . . .
Cl24 Cl 0.9154(8) 0.4066(15) 0.2799(7) 0.028(5) Uiso 1 1 d D . . . .
S31 S 0.1212(4) 0.0623(8) 0.2132(3) 0.0164(15) Uiso 1 1 d D . . . .
S32 S 0.0359(3) 0.1039(8) 0.1194(3) 0.0182(16) Uiso 1 1 d D . . . .
N31 N 0.2064(8) 0.1099(19) 0.1515(8) 0.0150(17) Uiso 1 1 d D . . . .
N32 N 0.1019(8) 0.1244(18) 0.0408(7) 0.0108(17) Uiso 1 1 d D . . . .
C30 C 0.1880(10) 0.143(3) 0.0685(9) 0.0138(19) Uiso 1 1 d D . . . .
C31 C 0.2503(11) 0.182(4) -0.0068(12) 0.0113(18) Uiso 1 1 d D . . . .
C32 C 0.3424(11) 0.152(4) -0.0034(11) 0.0116(17) Uiso 1 1 d D . . . .
C33 C 0.3948(12) 0.203(4) -0.0688(13) 0.0126(17) Uiso 1 1 d D . . . .
H33 H 0.4576 0.1905 -0.0648 0.015 Uiso 1 1 calc R U . . .
C34 C 0.3544(12) 0.271(6) -0.1400(14) 0.0150(16) Uiso 1 1 d D . . . .
C35 C 0.2645(12) 0.302(4) -0.1485(13) 0.0141(18) Uiso 1 1 d D . . . .
H35 H 0.2389 0.3536 -0.1980 0.017 Uiso 1 1 calc R U . . .
C36 C 0.2134(11) 0.254(4) -0.0812(12) 0.0129(18) Uiso 1 1 d D . . . .
H36 H 0.1509 0.2695 -0.0856 0.015 Uiso 1 1 calc R U . . .
Cl32 Cl 0.3945(6) 0.0731(11) 0.0872(5) 0.018(3) Uiso 1 1 d D . . . .
Cl34 Cl 0.4220(7) 0.3254(14) -0.2228(7) 0.022(5) Uiso 1 1 d D . . . .
S41 S 0.1374(3) 0.6316(8) 0.2101(3) 0.0148(15) Uiso 1 1 d D . . . .
S42 S 0.0242(3) 0.5337(8) 0.1191(3) 0.0115(14) Uiso 1 1 d D . . . .
N41 N 0.2095(8) 0.6604(19) 0.1384(7) 0.0150(17) Uiso 1 1 d D . . . .
N42 N 0.0907(8) 0.5670(18) 0.0416(7) 0.0108(17) Uiso 1 1 d D . . . .
C40 C 0.1741(10) 0.616(3) 0.0624(9) 0.0138(19) Uiso 1 1 d D . . . .
C41 C 0.2356(11) 0.664(3) 0.0018(12) 0.0113(18) Uiso 1 1 d D . . . .
C42 C 0.3292(11) 0.646(4) 0.0058(12) 0.0116(17) Uiso 1 1 d D . . . .
C43 C 0.3812(12) 0.687(4) -0.0613(13) 0.0126(17) Uiso 1 1 d D . . . .
H43 H 0.4432 0.6631 -0.0580 0.015 Uiso 1 1 calc R U . . .
C44 C 0.3445(12) 0.764(5) -0.1336(14) 0.0150(16) Uiso 1 1 d D . . . .
C45 C 0.2532(12) 0.784(4) -0.1405(13) 0.0141(18) Uiso 1 1 d D . . . .
H45 H 0.2264 0.8304 -0.1906 0.017 Uiso 1 1 calc R U . . .
C46 C 0.2013(11) 0.734(4) -0.0739(12) 0.0129(18) Uiso 1 1 d D . . . .
H46 H 0.1388 0.7494 -0.0798 0.015 Uiso 1 1 calc R U . . .
Cl42 Cl 0.3854(6) 0.5470(11) 0.0911(5) 0.012(3) Uiso 1 1 d D . . . .
Cl44 Cl 0.4110(7) 0.8365(14) -0.2180(6) 0.018(4) Uiso 1 1 d D . . . .

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S11 N11 1.648(11) . ?
S11 S12 2.099(6) . ?
S12 N12 1.637(11) . ?
N11 C10 1.335(13) . ?
N12 C10 1.349(13) . ?
C10 C11 1.52(2) . ?
C11 C16 1.400(14) . ?
C11 C12 1.406(14) . ?
C12 C13 1.379(13) . ?
C12 Cl12 1.754(14) . ?
C13 C14 1.390(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(14) . ?
C14 Cl14 1.802(14) . ?
C15 C16 1.377(14) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
S21 N21 1.632(12) . ?
S21 S22 2.104(6) . ?
S22 N22 1.635(11) . ?
N21 C20 1.346(13) . ?
N22 C20 1.358(13) . ?
C20 C21 1.47(2) . ?
C21 C26 1.401(14) . ?
C21 C22 1.404(13) . ?
C22 C23 1.372(13) . ?
C22 Cl22 1.726(14) . ?
C23 C24 1.368(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(14) . ?
C24 Cl24 1.691(15) . ?
C25 C26 1.380(14) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
S31 N31 1.673(11) . ?
S31 S32 1.976(6) . ?
S32 N32 1.626(11) . ?
N31 C30 1.370(13) . ?
N32 C30 1.367(14) . ?
C30 C31 1.57(2) . ?
C31 C36 1.401(13) . ?
C31 C32 1.404(14) . ?
C32 C33 1.375(14) . ?
C32 Cl32 1.727(14) . ?
C33 C34 1.371(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(14) . ?
C34 Cl34 1.734(14) . ?
C35 C36 1.382(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
S41 N41 1.610(11) . ?
S41 S42 2.327(7) . ?
S42 N42 1.629(11) . ?
N41 C40 1.355(13) . ?
N42 C40 1.339(13) . ?
C40 C41 1.40(2) . ?
C41 C46 1.401(13) . ?
C41 C42 1.415(14) . ?
C42 C43 1.376(14) . ?
C42 Cl42 1.743(14) . ?
C43 C44 1.384(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(14) . ?
C44 Cl44 1.779(14) . ?
C45 C46 1.382(14) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

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
N11 S11 S12 95.4(5) . . ?
N12 S12 S11 94.4(5) . . ?
C10 N11 S11 112.2(10) . . ?
C10 N12 S12 113.2(10) . . ?
N11 C10 N12 124.8(13) . . ?
N11 C10 C11 118.5(13) . . ?
N12 C10 C11 116.7(13) . . ?
C16 C11 C12 116.1(13) . . ?
C16 C11 C10 115.8(15) . . ?
C12 C11 C10 128.1(15) . . ?
C13 C12 C11 120.6(13) . . ?
C13 C12 Cl12 118.2(14) . . ?
C11 C12 Cl12 121.1(14) . . ?
C12 C13 C14 122.4(14) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 117.7(13) . . ?
C13 C14 Cl14 116.7(13) . . ?
C15 C14 Cl14 125.5(14) . . ?
C16 C15 C14 120.0(13) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 123.2(14) . . ?
C15 C16 H16 118.4 . . ?
C11 C16 H16 118.4 . . ?
N21 S21 S22 95.2(5) . . ?
N22 S22 S21 94.5(5) . . ?
C20 N21 S21 113.2(10) . . ?
C20 N22 S22 113.5(10) . . ?
N21 C20 N22 123.5(13) . . ?
N21 C20 C21 121.0(13) . . ?
N22 C20 C21 115.4(13) . . ?
C26 C21 C22 117.7(13) . . ?
C26 C21 C20 118.7(15) . . ?
C22 C21 C20 123.6(15) . . ?
C23 C22 C21 121.4(13) . . ?
C23 C22 Cl22 116.3(14) . . ?
C21 C22 Cl22 122.2(14) . . ?
C24 C23 C22 118.1(14) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 123.7(13) . . ?
C23 C24 Cl24 122.4(14) . . ?
C25 C24 Cl24 113.9(14) . . ?
C24 C25 C26 117.5(14) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
C25 C26 C21 121.6(14) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
N31 S31 S32 90.8(5) . . ?
N32 S32 S31 101.6(5) . . ?
C30 N31 S31 117.8(10) . . ?
C30 N32 S32 110.6(9) . . ?
N32 C30 N31 117.8(12) . . ?
N32 C30 C31 110.4(12) . . ?
N31 C30 C31 131.5(13) . . ?
C36 C31 C32 117.6(13) . . ?
C36 C31 C30 119.1(13) . . ?
C32 C31 C30 123.4(14) . . ?
C33 C32 C31 120.8(12) . . ?
C33 C32 Cl32 117.9(13) . . ?
C31 C32 Cl32 120.9(12) . . ?
C34 C33 C32 118.5(13) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 123.9(13) . . ?
C33 C34 Cl34 117.3(13) . . ?
C35 C34 Cl34 118.9(13) . . ?
C34 C35 C36 116.6(13) . . ?
C34 C35 H35 121.7 . . ?
C36 C35 H35 121.7 . . ?
C35 C36 C31 122.5(14) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
N41 S41 S42 95.2(5) . . ?
N42 S42 S41 88.6(5) . . ?
C40 N41 S41 110.5(10) . . ?
C40 N42 S42 116.1(10) . . ?
N42 C40 N41 129.3(13) . . ?
N42 C40 C41 121.7(14) . . ?
N41 C40 C41 107.9(14) . . ?
C40 C41 C46 116.9(14) . . ?
C40 C41 C42 128.3(15) . . ?
C46 C41 C42 114.8(13) . . ?
C43 C42 C41 122.0(13) . . ?
C43 C42 Cl42 115.1(12) . . ?
C41 C42 Cl42 122.5(12) . . ?
C42 C43 C44 120.9(13) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 119.0(12) . . ?
C43 C44 Cl44 122.0(13) . . ?
C45 C44 Cl44 118.9(12) . . ?
C46 C45 C44 119.3(13) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C41 123.8(14) . . ?
C45 C46 H46 118.1 . . ?
C41 C46 H46 118.1 . . ?
_diffrn_measured_fraction_theta_max 0.477
_diffrn_reflns_theta_full        20.84
_diffrn_measured_fraction_theta_full 0.477

_refine_diff_density_max         0.653
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.108

_database_code_depnum_ccdc_archive 'CCDC 986034'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_25dichloro
_database_code_depnum_ccdc_archive 'CCDC 986035'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H3 Cl2 N2 S2'
_chemical_formula_sum            'C7 H3 Cl2 N2 S2'
_chemical_formula_weight         250.13

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'
Cl Cl 0.1484 0.1585 '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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3271(2)
_cell_length_b                   10.3563(3)
_cell_length_c                   24.6666(7)
_cell_angle_alpha                88.096(2)
_cell_angle_beta                 81.458(2)
_cell_angle_gamma                77.0090(10)
_cell_volume                     1803.60(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    34374
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      25.35

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  1.002
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_reflns_number            9531
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         25.34
_reflns_number_total             5799
_reflns_number_gt                4579
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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.
A smaller higher symmetry monoclinic cell was initially identified in the
P2(1)/c setting. However the thermal parameters for S and N atoms from this
solution coupled with the unexpected regular pi-stack motif indicated the
presence of a super-cell reported here.
The structure was solved by direct methods with remaining non-H atoms
identified in subsequent difference maps. H atoms were added at calculated
positions and refined with a riding model. Despite an apparently
satisfactory refinement, residuals remained high and the data examined
using ROTAX (S. Parsons and R. Gould, Univ. Edinburgh) within CRYSTALS for
possible twinning. A twin law was identified and subsequent refinement
provided satisfactory R-values.(The twin matrix was 1 0 0 0 1 0 1 0 -1).
;

_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)+(0.0241P)²+4.0662P] 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     SHELXL
_refine_ls_extinction_coef       0.0004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5799
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_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
C10 C 0.1092(16) 0.4968(11) 0.6136(5) 0.030(3) Uani 1 1 d . . .
S11 S 0.1564(5) 0.6668(3) 0.54154(12) 0.0347(8) Uani 1 1 d . . .
C11 C 0.1191(15) 0.3512(9) 0.6325(4) 0.024(3) Uani 1 1 d . . .
N11 N 0.1723(13) 0.5136(9) 0.5598(4) 0.030(2) Uani 1 1 d . . .
S12 S 0.0550(4) 0.7413(2) 0.62132(13) 0.0359(8) Uani 1 1 d . . .
Cl12 Cl 0.1724(4) 0.4043(3) 0.73683(11) 0.0263(6) Uani 1 1 d . . .
C12 C 0.1432(14) 0.3105(9) 0.6836(4) 0.016(2) Uani 1 1 d . . .
N12 N 0.0568(13) 0.5940(8) 0.6484(4) 0.032(2) Uani 1 1 d . . .
C13 C 0.1421(14) 0.1709(10) 0.6977(4) 0.018(2) Uani 1 1 d . . .
H13 H 0.1536 0.1404 0.7341 0.022 Uiso 1 1 calc R . .
C14 C 0.1249(15) 0.0861(11) 0.6592(4) 0.025(2) Uani 1 1 d . . .
H14 H 0.1278 -0.0043 0.6678 0.030 Uiso 1 1 calc R . .
C15 C 0.1027(14) 0.1348(11) 0.6060(5) 0.024(3) Uani 1 1 d . . .
Cl15 Cl 0.0735(4) 0.0312(3) 0.55628(12) 0.0284(6) Uani 1 1 d . . .
C16 C 0.0917(14) 0.2704(11) 0.5935(4) 0.025(2) Uani 1 1 d . . .
H16 H 0.0657 0.3044 0.5586 0.030 Uiso 1 1 calc R . .
C20 C 0.5762(13) 0.4876(11) 0.6206(4) 0.022(2) Uani 1 1 d . . .
S21 S 0.5819(6) 0.6651(3) 0.55085(12) 0.0366(8) Uani 1 1 d . . .
C21 C 0.6030(14) 0.3407(9) 0.6380(4) 0.020(2) Uani 1 1 d . . .
N21 N 0.6197(13) 0.5086(9) 0.5668(4) 0.031(2) Uani 1 1 d . . .
Cl22 Cl 0.6746(4) 0.3913(3) 0.74058(12) 0.0287(6) Uani 1 1 d . . .
N22 N 0.5171(14) 0.5795(8) 0.6574(4) 0.031(2) Uani 1 1 d . . .
S22 S 0.4942(5) 0.7313(3) 0.63173(13) 0.0336(8) Uani 1 1 d . . .
C22 C 0.6396(16) 0.2996(11) 0.6877(5) 0.025(3) Uani 1 1 d . . .
C23 C 0.6485(13) 0.1573(9) 0.7013(5) 0.017(2) Uani 1 1 d . . .
H23 H 0.6647 0.1268 0.7374 0.020 Uiso 1 1 calc R . .
C24 C 0.6338(14) 0.0694(10) 0.6626(4) 0.019(2) Uani 1 1 d . . .
H24 H 0.6461 -0.0223 0.6705 0.022 Uiso 1 1 calc R . .
Cl25 Cl 0.5753(4) 0.0157(3) 0.56099(12) 0.0270(6) Uani 1 1 d . . .
C25 C 0.6001(14) 0.1210(10) 0.6112(5) 0.021(2) Uani 1 1 d . . .
C26 C 0.5810(13) 0.2570(11) 0.5993(4) 0.024(3) Uani 1 1 d . . .
H26 H 0.5528 0.2901 0.5644 0.028 Uiso 1 1 calc R . .
C30 C 0.2046(16) 0.9860(11) 0.8793(4) 0.028(2) Uani 1 1 d . . .
S31 S 0.1323(6) 1.1676(3) 0.94937(12) 0.0416(10) Uani 1 1 d . . .
C31 C 0.2374(13) 0.8514(10) 0.8632(4) 0.023(2) Uani 1 1 d . . .
N31 N 0.1901(15) 1.0118(10) 0.9326(4) 0.035(2) Uani 1 1 d . . .
Cl32 Cl 0.4124(4) 0.8962(3) 0.76024(12) 0.0291(6) Uani 1 1 d . . .
S32 S 0.1210(5) 1.2340(3) 0.86818(13) 0.0377(10) Uani 1 1 d . . .
C32 C 0.3234(14) 0.7928(10) 0.8105(4) 0.019(2) Uani 1 1 d . . .
N32 N 0.1702(13) 1.0862(8) 0.8424(4) 0.031(2) Uani 1 1 d . . .
C33 C 0.3537(17) 0.6688(12) 0.7990(5) 0.031(3) Uani 1 1 d . . .
H33 H 0.4166 0.6361 0.7640 0.037 Uiso 1 1 calc R . .
C34 C 0.2915(16) 0.5822(11) 0.8394(5) 0.025(2) Uani 1 1 d . . .
H34 H 0.3091 0.4908 0.8313 0.030 Uiso 1 1 calc R . .
Cl35 Cl 0.1345(4) 0.5193(3) 0.94003(14) 0.0319(7) Uani 1 1 d . . .
C35 C 0.2068(14) 0.6296(11) 0.8896(5) 0.022(2) Uani 1 1 d . . .
C36 C 0.1835(15) 0.7567(10) 0.9029(4) 0.023(2) Uani 1 1 d . . .
H36 H 0.1303 0.7852 0.9392 0.028 Uiso 1 1 calc R . .
C40 C 0.7319(13) 0.9910(9) 0.8852(4) 0.020(2) Uani 1 1 d . . .
S41 S 0.6931(6) 1.1630(3) 0.95740(13) 0.0370(9) Uani 1 1 d . . .
N41 N 0.7341(13) 1.0071(9) 0.9382(4) 0.030(2) Uani 1 1 d . . .
C41 C 0.7485(13) 0.8580(10) 0.8669(4) 0.022(2) Uani 1 1 d . . .
Cl42 Cl 0.9161(4) 0.9008(3) 0.76233(12) 0.0270(6) Uani 1 1 d . . .
S42 S 0.6702(5) 1.2377(3) 0.87780(14) 0.0389(8) Uani 1 1 d . . .
N42 N 0.6992(14) 1.0945(8) 0.8493(4) 0.032(2) Uani 1 1 d . . .
C42 C 0.8257(15) 0.7988(11) 0.8124(4) 0.020(2) Uani 1 1 d . . .
C43 C 0.8450(16) 0.6778(11) 0.8012(5) 0.026(2) Uani 1 1 d . . .
H43 H 0.9022 0.6456 0.7657 0.031 Uiso 1 1 calc R . .
C44 C 0.7822(16) 0.5905(10) 0.8410(5) 0.027(3) Uani 1 1 d . . .
H44 H 0.7931 0.5003 0.8321 0.033 Uiso 1 1 calc R . .
Cl45 Cl 0.6319(4) 0.5281(3) 0.94276(13) 0.0333(7) Uani 1 1 d . . .
C45 C 0.7059(14) 0.6363(11) 0.8923(5) 0.025(3) Uani 1 1 d . . .
C46 C 0.6917(15) 0.7629(10) 0.9064(4) 0.023(2) Uani 1 1 d . . .
H46 H 0.6433 0.7905 0.9431 0.028 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
C10 N12 1.299(14) . ?
C10 N11 1.357(14) . ?
C10 C11 1.553(14) . ?
S11 N11 1.619(9) . ?
S11 S12 2.104(4) . ?
C11 C12 1.339(14) . ?
C11 C16 1.361(15) . ?
S12 N12 1.643(8) . ?
Cl12 C12 1.724(10) . ?
C12 C13 1.478(13) . ?
C13 C14 1.353(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(14) . ?
C15 Cl15 1.723(11) . ?
C16 H16 0.9500 . ?
C20 N22 1.293(13) . ?
C20 N21 1.340(14) . ?
C20 C21 1.544(13) . ?
S21 N21 1.626(10) . ?
S21 S22 2.092(4) . ?
C21 C22 1.332(15) . ?
C21 C26 1.360(14) . ?
Cl22 C22 1.720(11) . ?
N22 S22 1.657(8) . ?
C22 C23 1.490(14) . ?
C23 C24 1.372(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(15) . ?
C24 H24 0.9500 . ?
Cl25 C25 1.733(11) . ?
C25 C26 1.409(13) . ?
C26 H26 0.9500 . ?
C30 N31 1.334(15) . ?
C30 N32 1.363(13) . ?
C30 C31 1.421(15) . ?
S31 N31 1.624(10) . ?
S31 S32 2.103(4) . ?
C31 C36 1.438(13) . ?
C31 C32 1.448(14) . ?
Cl32 C32 1.758(10) . ?
S32 N32 1.620(9) . ?
C32 C33 1.287(15) . ?
C33 C34 1.412(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.355(16) . ?
C34 H34 0.9500 . ?
Cl35 C35 1.765(10) . ?
C35 C36 1.334(14) . ?
C36 H36 0.9500 . ?
C40 N41 1.325(15) . ?
C40 N42 1.370(12) . ?
C40 C41 1.437(14) . ?
S41 N41 1.648(9) . ?
S41 S42 2.102(4) . ?
C41 C46 1.446(13) . ?
C41 C42 1.475(14) . ?
Cl42 C42 1.752(10) . ?
S42 N42 1.620(9) . ?
C42 C43 1.264(14) . ?
C43 C44 1.411(16) . ?
C43 H43 0.9500 . ?
C44 C45 1.360(16) . ?
C44 H44 0.9500 . ?
Cl45 C45 1.754(11) . ?
C45 C46 1.345(14) . ?
C46 H46 0.9500 . ?

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
N12 C10 N11 122.9(10) . . ?
N12 C10 C11 121.2(9) . . ?
N11 C10 C11 115.8(10) . . ?
N11 S11 S12 94.1(3) . . ?
C12 C11 C16 123.1(9) . . ?
C12 C11 C10 122.8(10) . . ?
C16 C11 C10 114.1(9) . . ?
C10 N11 S11 114.2(8) . . ?
N12 S12 S11 93.9(3) . . ?
C11 C12 C13 118.0(9) . . ?
C11 C12 Cl12 127.3(8) . . ?
C13 C12 Cl12 114.7(8) . . ?
C10 N12 S12 114.7(7) . . ?
C14 C13 C12 120.4(10) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 118.6(10) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 120.8(10) . . ?
C14 C15 Cl15 120.1(9) . . ?
C16 C15 Cl15 119.0(9) . . ?
C11 C16 C15 118.8(10) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N22 C20 N21 125.1(10) . . ?
N22 C20 C21 119.6(9) . . ?
N21 C20 C21 115.3(10) . . ?
N21 S21 S22 94.8(4) . . ?
C22 C21 C26 122.4(9) . . ?
C22 C21 C20 122.4(9) . . ?
C26 C21 C20 115.2(9) . . ?
C20 N21 S21 112.9(8) . . ?
C20 N22 S22 113.4(7) . . ?
N22 S22 S21 93.8(3) . . ?
C21 C22 C23 117.7(10) . . ?
C21 C22 Cl22 128.2(9) . . ?
C23 C22 Cl22 114.1(9) . . ?
C24 C23 C22 121.1(9) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 116.9(9) . . ?
C23 C24 H24 121.5 . . ?
C25 C24 H24 121.5 . . ?
C24 C25 C26 121.8(10) . . ?
C24 C25 Cl25 119.1(8) . . ?
C26 C25 Cl25 119.0(8) . . ?
C21 C26 C25 119.8(10) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N31 C30 N32 120.8(10) . . ?
N31 C30 C31 117.8(10) . . ?
N32 C30 C31 121.1(10) . . ?
N31 S31 S32 94.1(4) . . ?
C30 C31 C36 118.7(9) . . ?
C30 C31 C32 128.1(9) . . ?
C36 C31 C32 113.2(9) . . ?
C30 N31 S31 115.7(8) . . ?
N32 S32 S31 94.4(3) . . ?
C33 C32 C31 125.0(9) . . ?
C33 C32 Cl32 117.3(8) . . ?
C31 C32 Cl32 117.4(8) . . ?
C30 N32 S32 115.0(7) . . ?
C32 C33 C34 118.7(10) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C35 C34 C33 120.0(10) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 121.8(10) . . ?
C36 C35 Cl35 118.8(9) . . ?
C34 C35 Cl35 119.3(9) . . ?
C35 C36 C31 121.2(10) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
N41 C40 N42 123.2(9) . . ?
N41 C40 C41 116.7(9) . . ?
N42 C40 C41 119.8(9) . . ?
N41 S41 S42 93.9(4) . . ?
C40 N41 S41 114.2(8) . . ?
C40 C41 C46 118.3(9) . . ?
C40 C41 C42 129.1(9) . . ?
C46 C41 C42 112.6(9) . . ?
N42 S42 S41 95.5(4) . . ?
C40 N42 S42 113.1(7) . . ?
C43 C42 C41 124.4(10) . . ?
C43 C42 Cl42 118.3(9) . . ?
C41 C42 Cl42 117.0(8) . . ?
C42 C43 C44 120.4(11) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 119.6(10) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 121.5(10) . . ?
C46 C45 Cl45 118.4(9) . . ?
C44 C45 Cl45 120.1(9) . . ?
C45 C46 C41 121.5(10) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?

_diffrn_measured_fraction_theta_max 0.877
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.877
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.094
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_34_dichloro

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H3 Cl2 N2 S2'
_chemical_formula_sum            'C7 H3 Cl2 N2 S2'
_chemical_formula_weight         250.13

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   7.2196(4)
_cell_length_b                   11.8203(6)
_cell_length_c                   20.893(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.366(2)
_cell_angle_gamma                90.00
_cell_volume                     1768.25(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    11567
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

# Experimental Details

_exptl_special_details           
; 
The data were moderately twinned, and the application TwinRotMat of the PLATON
 (Spek 2005) suite of programs was used to determine the appropriate twin law
 and to generate an HKLF5 file for further refinement.  The R values, K value,
 esds and background noise were all significantly improved, indicating the
 correct twin assignment.  A test for higher symmetry using ADDSYM (Spek
 2005) detected a potential lattice centering or halving.  The suggested
 alternate cell (a 3.6099  b 11.8203 c 20.893 90 97.366 90) was used, and
 the stucture solution obtained in this cell, while satisfactory, leads to
 complete disorder of the dimeric molecule (2 x 50% occupancy molecules), and
 so the larger cell was retained.  
;


_diffrn_ambient_temperature      180(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'thin slice ω and φ scans'
_diffrn_reflns_number            11989
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3545
_reflns_number_gt                2908
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'




_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)+(0.0490P)²+4.8861P] 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         3545
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.15426(17) 0.39351(10) 0.46763(6) 0.0351(3) Uani 1 1 d . . .
S2 S 0.12749(19) 0.22199(10) 0.44352(6) 0.0384(3) Uani 1 1 d . . .
N1 N 0.1516(5) 0.4355(3) 0.39275(18) 0.0332(9) Uani 1 1 d . . .
N2 N 0.1182(6) 0.2435(3) 0.36581(18) 0.0343(9) Uani 1 1 d . . .
C1 C 0.1325(6) 0.3516(4) 0.3498(2) 0.0284(9) Uani 1 1 d . . .
C2 C 0.1296(5) 0.3799(4) 0.2803(2) 0.0263(9) Uani 1 1 d . . .
C3 C 0.0732(5) 0.2973(4) 0.2343(2) 0.0269(9) Uani 1 1 d . . .
H3A H 0.0337 0.2251 0.2473 0.032 Uiso 1 1 calc R . .
C4 C 0.0754(6) 0.3214(4) 0.1692(2) 0.0275(9) Uani 1 1 d . . .
C5 C 0.1331(6) 0.4269(4) 0.1505(2) 0.0281(9) Uani 1 1 d . . .
C6 C 0.1867(6) 0.5097(4) 0.1965(2) 0.0302(10) Uani 1 1 d . . .
H6A H 0.2244 0.5823 0.1835 0.036 Uiso 1 1 calc R . .
C7 C 0.1851(6) 0.4859(4) 0.2615(2) 0.0289(9) Uani 1 1 d . . .
H7A H 0.2220 0.5421 0.2930 0.035 Uiso 1 1 calc R . .
Cl1 Cl 0.00211(16) 0.21702(9) 0.11321(6) 0.0358(3) Uani 1 1 d . . .
Cl2 Cl 0.14061(16) 0.45836(10) 0.06992(6) 0.0373(3) Uani 1 1 d . . .
S3 S 0.60302(17) 0.37340(10) 0.48289(5) 0.0338(3) Uani 1 1 d . . .
S4 S 0.56495(18) 0.20380(10) 0.45593(5) 0.0351(3) Uani 1 1 d . . .
N3 N 0.6192(5) 0.4179(3) 0.40957(18) 0.0336(9) Uani 1 1 d . . .
N4 N 0.5749(5) 0.2278(3) 0.37904(17) 0.0322(8) Uani 1 1 d . . .
C8 C 0.6036(6) 0.3362(4) 0.3651(2) 0.0269(9) Uani 1 1 d . . .
C9 C 0.6179(6) 0.3665(4) 0.2972(2) 0.0267(9) Uani 1 1 d . . .
C10 C 0.5651(6) 0.2871(4) 0.2488(2) 0.0265(9) Uani 1 1 d . . .
H10A H 0.5226 0.2144 0.2597 0.032 Uiso 1 1 calc R . .
C11 C 0.5748(5) 0.3144(4) 0.1849(2) 0.0253(9) Uani 1 1 d . . .
C12 C 0.6392(6) 0.4210(4) 0.1688(2) 0.0264(9) Uani 1 1 d . . .
C13 C 0.6934(6) 0.4999(4) 0.2168(2) 0.0283(9) Uani 1 1 d . . .
H13A H 0.7371 0.5723 0.2058 0.034 Uiso 1 1 calc R . .
C14 C 0.6832(6) 0.4723(4) 0.2811(2) 0.0288(9) Uani 1 1 d . . .
H14A H 0.7210 0.5259 0.3141 0.035 Uiso 1 1 calc R . .
Cl3 Cl 0.50341(15) 0.21456(9) 0.12624(5) 0.0329(3) Uani 1 1 d . . .
Cl4 Cl 0.65446(16) 0.45592(10) 0.08935(5) 0.0338(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.639(4) . ?
S1 S2 2.0920(17) . ?
S2 N2 1.636(4) . ?
N1 C1 1.334(6) . ?
N2 C1 1.328(6) . ?
C1 C2 1.487(6) . ?
C2 C7 1.388(6) . ?
C2 C3 1.394(6) . ?
C3 C4 1.393(6) . ?
C4 C5 1.387(6) . ?
C4 Cl1 1.735(4) . ?
C5 C6 1.391(6) . ?
C5 Cl2 1.732(4) . ?
C6 C7 1.388(6) . ?
C3 H3A 0.950 . ?
C6 H6A 0.950 . ?
C7 H7A 0.950 . ?
S3 N3 1.638(4) . ?
S3 S4 2.0910(17) . ?
S4 N4 1.642(4) . ?
N3 C8 1.334(6) . ?
N4 C8 1.335(6) . ?
C8 C9 1.480(6) . ?
C9 C14 1.393(6) . ?
C9 C10 1.397(6) . ?
C10 C11 1.384(6) . ?
C11 C12 1.398(6) . ?
C11 Cl3 1.731(4) . ?
C12 C13 1.389(6) . ?
C12 Cl4 1.727(4) . ?
C13 C14 1.394(6) . ?
C10 H10A 0.950 . ?
C13 H13A 0.950 . ?
C14 H14A 0.950 . ?
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
N1 S1 S2 94.27(15) . . ?
N2 S2 S1 94.55(15) . . ?
C1 N1 S1 113.9(3) . . ?
C1 N2 S2 113.9(3) . . ?
N2 C1 N1 123.4(4) . . ?
N2 C1 C2 118.1(4) . . ?
N1 C1 C2 118.5(4) . . ?
C7 C2 C3 120.4(4) . . ?
C7 C2 C1 120.8(4) . . ?
C3 C2 C1 118.8(4) . . ?
C4 C3 C2 119.5(4) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 Cl1 121.8(3) . . ?
C3 C4 Cl1 118.2(3) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 Cl2 121.0(3) . . ?
C6 C5 Cl2 118.7(3) . . ?
C7 C6 C5 119.8(4) . . ?
C2 C7 C6 120.0(4) . . ?
C2 C3 H3A 120 . . ?
C4 C3 H3A 120 . . ?
C5 C6 H6A 120 . . ?
C7 C6 H6A 120 . . ?
C2 C7 H7A 120 . . ?
C6 C7 H7A 120 . . ?
N3 S3 S4 94.51(15) . . ?
N4 S4 S3 94.41(14) . . ?
C8 N3 S3 114.1(3) . . ?
C8 N4 S4 114.0(3) . . ?
N3 C8 N4 123.0(4) . . ?
N3 C8 C9 118.8(4) . . ?
N4 C8 C9 118.2(4) . . ?
C14 C9 C10 119.8(4) . . ?
C14 C9 C8 121.1(4) . . ?
C10 C9 C8 119.1(4) . . ?
C11 C10 C9 120.0(4) . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 Cl3 118.4(3) . . ?
C12 C11 Cl3 121.5(3) . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 Cl4 119.1(3) . . ?
C11 C12 Cl4 120.7(3) . . ?
C12 C13 C14 119.6(4) . . ?
C9 C14 C13 120.3(4) . . ?
C9 C10 H10A 120 . . ?
C11 C10 H10A 120 . . ?
C12 C13 H13A 120 . . ?
C14 C13 H13A 120 . . ?
C9 C14 H14A 120 . . ?
C13 C14 H14A 120 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 986036'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_35_dichloro

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H3 Cl2 N2 S2'
_chemical_formula_sum            'C7 H3 Cl2 N2 S2'
_chemical_formula_weight         250.13

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'
Cl Cl 0.1484 0.1585 '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                   7.2604(15)
_cell_length_b                   20.872(4)
_cell_length_c                   36.565(7)
_cell_angle_alpha                98.49(3)
_cell_angle_beta                 95.63(3)
_cell_angle_gamma                95.10(3)
_cell_volume                     5423.5(19)
_cell_formula_units_Z            24
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    45256
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7290
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
Bruker APEX-II, Bruker AXS, wisconsin, USA 
;

_diffrn_ambient_temperature      173(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'thin slice omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48372
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19023
_reflns_number_gt                14365
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinski & Minor 1997)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
 An initial C-centred monoclinic cell with a short b-axis was initially
 identified. Structure solution afforded 3 molecules per asymmetric unit which
 adopt a regular pi-stacked structure. Refinement revealed large anisotropic
 displacement parameters for S and N atoms reflecting the presence of a 
 super-cell. An alternative triclinic cell was found with Z = 12 which comprised
 6 dimers. With a poor data:parameter ratio only the S and Cl atoms were
 refined anisotropically. Restraints were applied to each ring (FLAT) and to
 crystallographically independent molecules (SAME). The final res file is 
 included in this cif file. 
;

_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)+(0.0001P)²+116.5436P] 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         19023
_refine_ls_number_parameters     865
_refine_ls_number_restraints     1457
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.1437
_refine_ls_wR_factor_ref         0.2565
_refine_ls_wR_factor_gt          0.2447
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_restrained_S_all      1.279
_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
C10 C 0.7963(14) 0.0546(5) 0.1465(3) 0.020(3) Uiso 1 1 d D . .
N11 N 0.7605(13) 0.0781(4) 0.1144(2) 0.023(2) Uiso 1 1 d D . .
N12 N 0.7787(13) -0.0095(4) 0.1473(2) 0.022(2) Uiso 1 1 d D . .
S11 S 0.6983(5) 0.02272(16) 0.07781(9) 0.0308(8) Uani 1 1 d D . .
S12 S 0.7098(5) -0.05593(16) 0.10770(9) 0.0282(8) Uani 1 1 d D . .
C11 C 0.8515(14) 0.1008(5) 0.1814(3) 0.015(2) Uiso 1 1 d D . .
C12 C 0.8287(14) 0.1666(5) 0.1832(3) 0.019(3) Uiso 1 1 d D . .
H12 H 0.7799 0.1830 0.1618 0.023 Uiso 1 1 calc R . .
C13 C 0.8781(14) 0.2079(5) 0.2167(3) 0.016(2) Uiso 1 1 d D . .
C14 C 0.9496(16) 0.1851(5) 0.2486(3) 0.022(3) Uiso 1 1 d D . .
H14 H 0.9812 0.2137 0.2716 0.026 Uiso 1 1 calc R . .
C15 C 0.9729(15) 0.1196(5) 0.2457(3) 0.015(2) Uiso 1 1 d D . .
C16 C 0.9253(15) 0.0766(5) 0.2131(3) 0.018(3) Uiso 1 1 d D . .
H16 H 0.9418 0.0317 0.2119 0.022 Uiso 1 1 calc R . .
Cl13 Cl 0.8465(4) 0.29009(15) 0.21957(9) 0.0240(7) Uani 1 1 d . . .
Cl15 Cl 1.0576(4) 0.09002(16) 0.28513(8) 0.0254(7) Uani 1 1 d . . .
C20 C 0.3230(17) 0.0562(5) 0.1488(3) 0.021(3) Uiso 1 1 d D . .
N21 N 0.3154(15) -0.0075(4) 0.1508(2) 0.025(2) Uiso 1 1 d D . .
N22 N 0.2896(14) 0.0789(4) 0.1168(2) 0.023(2) Uiso 1 1 d D . .
S21 S 0.2672(5) -0.05507(16) 0.11083(10) 0.0315(8) Uani 1 1 d D . .
S22 S 0.2452(5) 0.02228(17) 0.08043(9) 0.0305(8) Uani 1 1 d D . .
C21 C 0.3672(15) 0.1017(5) 0.1842(3) 0.015(2) Uiso 1 1 d D . .
C22 C 0.3370(14) 0.1670(4) 0.1855(3) 0.010(2) Uiso 1 1 d D . .
H22 H 0.2868 0.1825 0.1639 0.012 Uiso 1 1 calc R . .
C23 C 0.3814(16) 0.2084(5) 0.2187(3) 0.019(3) Uiso 1 1 d D . .
C24 C 0.4500(15) 0.1872(5) 0.2509(3) 0.017(3) Uiso 1 1 d D . .
H24 H 0.4783 0.2165 0.2737 0.021 Uiso 1 1 calc R . .
C25 C 0.4760(17) 0.1222(5) 0.2490(3) 0.020(3) Uiso 1 1 d D . .
C26 C 0.4378(16) 0.0792(5) 0.2164(3) 0.019(3) Uiso 1 1 d D . .
H26 H 0.4588 0.0348 0.2157 0.022 Uiso 1 1 calc R . .
Cl23 Cl 0.3465(4) 0.29057(14) 0.22087(9) 0.0236(7) Uani 1 1 d . . .
Cl25 Cl 0.5624(4) 0.09262(16) 0.28865(9) 0.0256(7) Uani 1 1 d . . .
C30 C 0.0416(17) 0.8130(5) 0.0137(3) 0.021(3) Uiso 1 1 d D . .
N31 N 0.0697(15) 0.8774(4) 0.0251(2) 0.026(2) Uiso 1 1 d D . .
N32 N 0.0400(15) 0.7880(4) -0.0219(3) 0.028(3) Uiso 1 1 d D . .
S31 S 0.1001(6) 0.92130(16) -0.00773(10) 0.0351(9) Uani 1 1 d D . .
S32 S 0.0736(6) 0.84037(17) -0.05028(9) 0.0349(9) Uani 1 1 d D . .
C31 C 0.0123(17) 0.7694(5) 0.0420(3) 0.021(3) Uiso 1 1 d D . .
C32 C 0.0303(15) 0.7034(5) 0.0331(3) 0.016(2) Uiso 1 1 d D . .
H32 H 0.0564 0.6855 0.0089 0.019 Uiso 1 1 calc R . .
C33 C 0.0096(17) 0.6643(5) 0.0600(3) 0.021(3) Uiso 1 1 d D . .
C34 C -0.0367(17) 0.6886(5) 0.0949(3) 0.022(3) Uiso 1 1 d D . .
H34 H -0.0545 0.6610 0.1130 0.026 Uiso 1 1 calc R . .
C35 C -0.0562(16) 0.7542(5) 0.1025(3) 0.020(3) Uiso 1 1 d D . .
C36 C -0.0339(16) 0.7954(5) 0.0767(3) 0.021(3) Uiso 1 1 d D . .
H36 H -0.0496 0.8403 0.0825 0.025 Uiso 1 1 calc R . .
Cl33 Cl 0.0411(4) 0.58225(15) 0.05036(9) 0.0243(7) Uani 1 1 d . . .
Cl35 Cl -0.1108(5) 0.78735(18) 0.14629(9) 0.0307(8) Uani 1 1 d . . .
C40 C 0.6437(16) 0.9426(5) 0.3512(3) 0.016(2) Uiso 1 1 d D . .
N41 N 0.6353(15) 0.9197(4) 0.3834(2) 0.025(2) Uiso 1 1 d D . .
N42 N 0.6662(14) 1.0062(4) 0.3496(2) 0.024(2) Uiso 1 1 d D . .
S41 S 0.6533(5) 0.97655(16) 0.41975(9) 0.0284(8) Uani 1 1 d D . .
S42 S 0.6829(5) 1.05390(16) 0.38931(9) 0.0292(8) Uani 1 1 d D . .
C41 C 0.6294(15) 0.8968(5) 0.3160(3) 0.015(2) Uiso 1 1 d D . .
C42 C 0.5679(14) 0.8312(4) 0.3152(3) 0.012(2) Uiso 1 1 d D . .
H42 H 0.5325 0.8157 0.3369 0.014 Uiso 1 1 calc R . .
C43 C 0.5601(15) 0.7894(5) 0.2818(3) 0.015(2) Uiso 1 1 d D . .
C44 C 0.6080(16) 0.8111(5) 0.2497(3) 0.018(3) Uiso 1 1 d D . .
H44 H 0.6003 0.7819 0.2269 0.022 Uiso 1 1 calc R . .
C45 C 0.6671(15) 0.8761(5) 0.2515(3) 0.015(2) Uiso 1 1 d D . .
C46 C 0.6796(15) 0.9198(5) 0.2840(3) 0.015(2) Uiso 1 1 d D . .
H46 H 0.7213 0.9644 0.2846 0.018 Uiso 1 1 calc R . .
Cl43 Cl 0.4813(4) 0.70764(15) 0.27985(9) 0.0236(7) Uani 1 1 d . . .
Cl45 Cl 0.7245(4) 0.90513(16) 0.21104(8) 0.0255(7) Uani 1 1 d . . .
C50 C 0.7035(17) 0.5204(5) 0.1687(3) 0.021(3) Uiso 1 1 d D . .
N51 N 0.7202(15) 0.5786(4) 0.1575(3) 0.027(2) Uiso 1 1 d D . .
N52 N 0.6967(14) 0.5126(4) 0.2040(2) 0.024(2) Uiso 1 1 d D . .
S51 S 0.7468(6) 0.64014(16) 0.19148(10) 0.0354(9) Uani 1 1 d D . .
S52 S 0.7255(6) 0.58122(16) 0.23291(9) 0.0331(9) Uani 1 1 d D . .
C51 C 0.6879(16) 0.4615(5) 0.1391(3) 0.020(3) Uiso 1 1 d D . .
C52 C 0.6248(15) 0.3998(4) 0.1471(3) 0.014(2) Uiso 1 1 d D . .
H52 H 0.5924 0.3946 0.1711 0.017 Uiso 1 1 calc R . .
C53 C 0.6115(16) 0.3472(5) 0.1190(3) 0.016(2) Uiso 1 1 d D . .
C54 C 0.6607(16) 0.3526(5) 0.0840(3) 0.018(3) Uiso 1 1 d D . .
H54 H 0.6534 0.3155 0.0652 0.021 Uiso 1 1 calc R . .
C55 C 0.7212(16) 0.4140(5) 0.0773(3) 0.020(3) Uiso 1 1 d D . .
C56 C 0.7370(16) 0.4688(5) 0.1038(3) 0.020(3) Uiso 1 1 d D . .
H56 H 0.7799 0.5103 0.0983 0.024 Uiso 1 1 calc R . .
Cl53 Cl 0.5320(4) 0.27084(14) 0.12803(9) 0.0226(7) Uani 1 1 d . . .
Cl55 Cl 0.7803(4) 0.42215(15) 0.03293(8) 0.0220(6) Uani 1 1 d . . .
C60 C 0.0901(16) 0.1910(5) 0.4814(3) 0.016(2) Uiso 1 1 d D . .
N61 N 0.1294(15) 0.2158(4) 0.5174(2) 0.028(3) Uiso 1 1 d D . .
N62 N 0.0633(14) 0.1272(4) 0.4688(2) 0.020(2) Uiso 1 1 d D . .
S61 S 0.1418(6) 0.16138(16) 0.54483(9) 0.0312(8) Uani 1 1 d D . .
S62 S 0.0853(6) 0.08229(16) 0.50179(10) 0.0334(9) Uani 1 1 d D . .
C61 C 0.0702(15) 0.2372(5) 0.4539(3) 0.017(2) Uiso 1 1 d D . .
C62 C 0.1380(14) 0.3030(4) 0.4645(3) 0.009(2) Uiso 1 1 d D . .
H62 H 0.1938 0.3191 0.4891 0.011 Uiso 1 1 calc R . .
C63 C 0.1211(15) 0.3437(5) 0.4381(3) 0.015(2) Uiso 1 1 d D . .
C64 C 0.0290(14) 0.3230(5) 0.4026(3) 0.014(2) Uiso 1 1 d D . .
H64 H 0.0126 0.3526 0.3854 0.017 Uiso 1 1 calc R . .
C65 C -0.0376(16) 0.2583(5) 0.3933(3) 0.018(3) Uiso 1 1 d D . .
C66 C -0.0190(14) 0.2144(5) 0.4179(3) 0.013(2) Uiso 1 1 d D . .
H66 H -0.0655 0.1699 0.4107 0.015 Uiso 1 1 calc R . .
Cl63 Cl 0.2054(4) 0.42490(14) 0.45012(9) 0.0229(7) Uani 1 1 d . . .
Cl65 Cl -0.1505(4) 0.22847(17) 0.34877(9) 0.0290(8) Uani 1 1 d . . .
C70 C 0.1242(17) 0.9463(5) 0.3536(3) 0.020(3) Uiso 1 1 d D . .
N71 N 0.1081(14) 0.9230(4) 0.3856(2) 0.024(2) Uiso 1 1 d D . .
N72 N 0.1352(13) 1.0102(4) 0.3524(2) 0.018(2) Uiso 1 1 d D . .
S71 S 0.1090(5) 0.97796(16) 0.42219(8) 0.0281(8) Uani 1 1 d D . .
S72 S 0.1284(5) 1.05649(15) 0.39226(9) 0.0256(7) Uani 1 1 d D . .
C71 C 0.1215(15) 0.8998(5) 0.3191(3) 0.015(2) Uiso 1 1 d D . .
C72 C 0.1779(16) 0.9244(5) 0.2880(3) 0.021(3) Uiso 1 1 d D . .
H72 H 0.2221 0.9691 0.2898 0.025 Uiso 1 1 calc R . .
C73 C 0.1684(16) 0.8826(5) 0.2547(3) 0.020(3) Uiso 1 1 d D . .
C74 C 0.1097(16) 0.8169(5) 0.2518(3) 0.021(3) Uiso 1 1 d D . .
H74 H 0.1061 0.7884 0.2289 0.025 Uiso 1 1 calc R . .
C75 C 0.0567(16) 0.7940(5) 0.2832(3) 0.016(2) Uiso 1 1 d D . .
C76 C 0.0633(15) 0.8339(5) 0.3172(3) 0.015(2) Uiso 1 1 d D . .
H76 H 0.0292 0.8168 0.3386 0.018 Uiso 1 1 calc R . .
Cl73 Cl 0.2311(4) 0.91215(16) 0.21514(8) 0.0238(7) Uani 1 1 d . . .
Cl75 Cl -0.0173(4) 0.71120(14) 0.28028(9) 0.0218(6) Uani 1 1 d . . .
C80 C 0.5141(16) 0.8093(5) 0.0188(3) 0.019(3) Uiso 1 1 d D . .
N81 N 0.5323(15) 0.8732(4) 0.0317(3) 0.028(3) Uiso 1 1 d D . .
N82 N 0.5099(16) 0.7852(5) -0.0170(3) 0.030(3) Uiso 1 1 d D . .
S81 S 0.5427(6) 0.91825(16) -0.00095(10) 0.0346(9) Uani 1 1 d D . .
S82 S 0.5196(6) 0.83986(17) -0.04449(10) 0.0350(9) Uani 1 1 d D . .
C81 C 0.5017(16) 0.7633(5) 0.0458(3) 0.016(2) Uiso 1 1 d D . .
C82 C 0.4583(15) 0.7848(5) 0.0816(3) 0.013(2) Uiso 1 1 d D . .
H82 H 0.4399 0.8292 0.0888 0.015 Uiso 1 1 calc R . .
C83 C 0.4419(16) 0.7414(5) 0.1064(3) 0.016(2) Uiso 1 1 d D . .
C84 C 0.4663(15) 0.6764(5) 0.0970(3) 0.016(2) Uiso 1 1 d D . .
H84 H 0.4539 0.6469 0.1143 0.020 Uiso 1 1 calc R . .
C85 C 0.5097(16) 0.6561(5) 0.0615(3) 0.016(2) Uiso 1 1 d D . .
C86 C 0.5252(15) 0.6976(5) 0.0356(3) 0.016(2) Uiso 1 1 d D . .
H86 H 0.5515 0.6817 0.0111 0.020 Uiso 1 1 calc R . .
Cl83 Cl 0.3859(5) 0.76988(18) 0.15069(9) 0.0309(8) Uani 1 1 d . . .
Cl85 Cl 0.5461(4) 0.57496(15) 0.04896(9) 0.0250(7) Uani 1 1 d . . .
C90 C 0.7473(16) 0.4793(5) 0.3281(3) 0.017(3) Uiso 1 1 d D . .
N91 N 0.7376(14) 0.4204(4) 0.3383(2) 0.025(2) Uiso 1 1 d D . .
N92 N 0.7063(14) 0.4880(4) 0.2932(2) 0.024(2) Uiso 1 1 d D . .
S91 S 0.6749(6) 0.36096(15) 0.30379(9) 0.0308(8) Uani 1 1 d D . .
S92 S 0.6466(6) 0.42161(16) 0.26310(9) 0.0329(9) Uani 1 1 d D . .
C91 C 0.8036(16) 0.5374(5) 0.3570(3) 0.019(3) Uiso 1 1 d D . .
C92 C 0.7707(16) 0.5997(5) 0.3499(3) 0.017(3) Uiso 1 1 d D . .
H92 H 0.7176 0.6063 0.3261 0.021 Uiso 1 1 calc R . .
C93 C 0.8177(15) 0.6515(5) 0.3786(3) 0.017(2) Uiso 1 1 d D . .
C94 C 0.8986(14) 0.6441(5) 0.4132(3) 0.013(2) Uiso 1 1 d D . .
H94 H 0.9313 0.6806 0.4323 0.015 Uiso 1 1 calc R . .
C95 C 0.9308(16) 0.5822(4) 0.4193(3) 0.017(3) Uiso 1 1 d D . .
C96 C 0.8834(15) 0.5283(5) 0.3922(3) 0.018(3) Uiso 1 1 d D . .
H96 H 0.9042 0.4860 0.3972 0.021 Uiso 1 1 calc R . .
Cl93 Cl 0.7711(4) 0.72959(14) 0.37142(9) 0.0217(6) Uani 1 1 d . . .
Cl95 Cl 1.0294(4) 0.57286(14) 0.46364(8) 0.0190(6) Uani 1 1 d . . .
C100 C 0.2744(17) 0.4793(5) 0.3320(3) 0.023(3) Uiso 1 1 d D . .
N101 N 0.2354(15) 0.4872(4) 0.2965(2) 0.026(2) Uiso 1 1 d D . .
N102 N 0.2760(15) 0.4214(4) 0.3430(3) 0.027(2) Uiso 1 1 d D . .
S101 S 0.2014(6) 0.41853(15) 0.26756(9) 0.0320(9) Uani 1 1 d D . .
S102 S 0.2360(6) 0.35988(15) 0.30902(9) 0.0321(9) Uani 1 1 d D . .
C101 C 0.3176(16) 0.5388(5) 0.3611(3) 0.017(2) Uiso 1 1 d D . .
C102 C 0.2787(16) 0.6000(5) 0.3527(3) 0.018(3) Uiso 1 1 d D . .
H102 H 0.2246 0.6048 0.3287 0.022 Uiso 1 1 calc R . .
C103 C 0.3213(16) 0.6530(5) 0.3805(3) 0.018(3) Uiso 1 1 d D . .
C104 C 0.4004(15) 0.6484(5) 0.4157(3) 0.015(2) Uiso 1 1 d D . .
H104 H 0.4280 0.6857 0.4345 0.018 Uiso 1 1 calc R . .
C105 C 0.4378(16) 0.5874(5) 0.4226(3) 0.018(3) Uiso 1 1 d D . .
C106 C 0.3989(15) 0.5316(5) 0.3964(3) 0.016(2) Uiso 1 1 d D . .
H106 H 0.4261 0.4903 0.4022 0.020 Uiso 1 1 calc R . .
Cl03 Cl 0.2681(4) 0.72915(14) 0.37089(9) 0.0233(7) Uani 1 1 d . . .
Cl05 Cl 0.5365(4) 0.57906(15) 0.46688(8) 0.0219(6) Uani 1 1 d . . .
C110 C 0.1760(17) 0.5207(5) 0.1717(3) 0.019(3) Uiso 1 1 d D . .
N111 N 0.1887(15) 0.5804(4) 0.1621(2) 0.025(2) Uiso 1 1 d D . .
N112 N 0.1682(14) 0.5124(4) 0.2069(2) 0.023(2) Uiso 1 1 d D . .
S111 S 0.1911(6) 0.63956(16) 0.19674(9) 0.0326(8) Uani 1 1 d D . .
S112 S 0.1721(6) 0.57864(16) 0.23723(9) 0.0323(8) Uani 1 1 d D . .
C111 C 0.1769(16) 0.4629(5) 0.1431(3) 0.016(2) Uiso 1 1 d D . .
C112 C 0.1228(16) 0.4006(5) 0.1505(3) 0.019(3) Uiso 1 1 d D . .
H112 H 0.0929 0.3941 0.1745 0.023 Uiso 1 1 calc R . .
C113 C 0.1137(16) 0.3487(5) 0.1220(3) 0.016(2) Uiso 1 1 d D . .
C114 C 0.1602(15) 0.3551(5) 0.0868(3) 0.016(2) Uiso 1 1 d D . .
H114 H 0.1518 0.3186 0.0676 0.019 Uiso 1 1 calc R . .
C115 C 0.2194(16) 0.4171(4) 0.0811(3) 0.016(2) Uiso 1 1 d D . .
C116 C 0.2269(16) 0.4710(5) 0.1078(3) 0.019(3) Uiso 1 1 d D . .
H116 H 0.2652 0.5131 0.1025 0.022 Uiso 1 1 calc R . .
Cl3 Cl 0.2790(4) 0.42620(15) 0.03689(8) 0.0217(6) Uani 1 1 d . . .
Cl4 Cl 0.0351(4) 0.27052(14) 0.13014(9) 0.0220(7) Uani 1 1 d . . .
C120 C 0.6234(17) 0.1858(5) 0.4864(3) 0.021(3) Uiso 1 1 d D . .
N121 N 0.6070(14) 0.1219(4) 0.4742(2) 0.022(2) Uiso 1 1 d D . .
N122 N 0.6697(14) 0.2120(4) 0.5220(2) 0.024(2) Uiso 1 1 d D . .
S121 S 0.6479(6) 0.07775(16) 0.50727(9) 0.0318(8) Uani 1 1 d D . .
S122 S 0.7031(6) 0.15872(16) 0.54967(9) 0.0312(8) Uani 1 1 d D . .
C121 C 0.5859(16) 0.2300(5) 0.4583(3) 0.019(3) Uiso 1 1 d D . .
C122 C 0.4926(15) 0.2048(5) 0.4234(3) 0.018(3) Uiso 1 1 d D . .
H122 H 0.4483 0.1599 0.4175 0.022 Uiso 1 1 calc R . .
C123 C 0.4648(16) 0.2460(5) 0.3974(3) 0.021(3) Uiso 1 1 d D . .
C124 C 0.5261(16) 0.3111(5) 0.4053(3) 0.020(3) Uiso 1 1 d D . .
H124 H 0.5065 0.3388 0.3872 0.024 Uiso 1 1 calc R . .
C125 C 0.6174(15) 0.3356(5) 0.4404(3) 0.017(3) Uiso 1 1 d D . .
C126 C 0.6484(15) 0.2960(5) 0.4669(3) 0.017(3) Uiso 1 1 d D . .
H126 H 0.7117 0.3135 0.4908 0.021 Uiso 1 1 calc R . .
Cl2 Cl 0.7019(4) 0.41788(14) 0.45021(9) 0.0223(7) Uani 1 1 d . . .
Cl12 Cl 0.3475(5) 0.21301(18) 0.35410(9) 0.0304(8) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C10 N12 1.337(10) . ?
C10 N11 1.349(11) . ?
C10 C11 1.481(14) . ?
N11 S11 1.630(9) . ?
N12 S12 1.627(8) . ?
S11 S12 2.105(5) . ?
C11 C12 1.391(11) . ?
C11 C16 1.406(11) . ?
C12 C13 1.384(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(11) . ?
C13 Cl13 1.739(10) . ?
C14 C15 1.382(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(11) . ?
C15 Cl15 1.730(10) . ?
C16 H16 0.9500 . ?
C20 N22 1.334(11) . ?
C20 N21 1.337(11) . ?
C20 C21 1.476(14) . ?
N21 S21 1.628(9) . ?
N22 S22 1.630(9) . ?
S21 S22 2.099(5) . ?
C21 C22 1.393(10) . ?
C21 C26 1.399(11) . ?
C22 C23 1.375(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(11) . ?
C23 Cl23 1.748(10) . ?
C24 C25 1.379(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(11) . ?
C25 Cl25 1.742(11) . ?
C26 H26 0.9500 . ?
C30 N32 1.329(11) . ?
C30 N31 1.339(11) . ?
C30 C31 1.491(14) . ?
N31 S31 1.635(9) . ?
N32 S32 1.633(9) . ?
S31 S32 2.102(5) . ?
C31 C32 1.390(11) . ?
C31 C36 1.391(11) . ?
C32 C33 1.381(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(11) . ?
C33 Cl33 1.738(11) . ?
C34 C35 1.379(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(11) . ?
C35 Cl35 1.744(11) . ?
C36 H36 0.9500 . ?
C40 N42 1.333(10) . ?
C40 N41 1.339(10) . ?
C40 C41 1.474(14) . ?
N41 S41 1.633(9) . ?
N42 S42 1.622(9) . ?
S41 S42 2.099(5) . ?
C41 C42 1.397(10) . ?
C41 C46 1.397(11) . ?
C42 C43 1.386(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(11) . ?
C43 Cl43 1.739(10) . ?
C44 C45 1.376(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(11) . ?
C45 Cl45 1.753(10) . ?
C46 H46 0.9500 . ?
C50 N52 1.329(11) . ?
C50 N51 1.337(11) . ?
C50 C51 1.503(14) . ?
N51 S51 1.635(9) . ?
N52 S52 1.633(9) . ?
S51 S52 2.096(5) . ?
C51 C56 1.398(11) . ?
C51 C52 1.409(11) . ?
C52 C53 1.377(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(11) . ?
C53 Cl53 1.736(10) . ?
C54 C55 1.382(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.374(11) . ?
C55 Cl55 1.748(11) . ?
C56 H56 0.9500 . ?
C60 N62 1.333(10) . ?
C60 N61 1.335(11) . ?
C60 C61 1.499(14) . ?
N61 S61 1.625(9) . ?
N62 S62 1.639(8) . ?
S61 S62 2.087(5) . ?
C61 C62 1.401(10) . ?
C61 C66 1.402(11) . ?
C62 C63 1.381(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(11) . ?
C63 Cl63 1.728(10) . ?
C64 C65 1.376(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.381(11) . ?
C65 Cl65 1.749(10) . ?
C66 H66 0.9500 . ?
C70 N72 1.335(10) . ?
C70 N71 1.343(11) . ?
C70 C71 1.472(14) . ?
N71 S71 1.627(9) . ?
N72 S72 1.633(8) . ?
S71 S72 2.103(4) . ?
C71 C76 1.392(11) . ?
C71 C72 1.396(11) . ?
C72 C73 1.381(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(11) . ?
C73 Cl73 1.739(11) . ?
C74 C75 1.382(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.385(11) . ?
C75 Cl75 1.748(10) . ?
C76 H76 0.9500 . ?
C80 N82 1.326(11) . ?
C80 N81 1.338(11) . ?
C80 C81 1.479(14) . ?
N81 S81 1.629(9) . ?
N82 S82 1.630(9) . ?
S81 S82 2.090(5) . ?
C81 C82 1.394(11) . ?
C81 C86 1.398(11) . ?
C82 C83 1.379(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.381(11) . ?
C83 Cl83 1.741(10) . ?
C84 C85 1.383(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.380(11) . ?
C85 Cl85 1.738(10) . ?
C86 H86 0.9500 . ?
C90 N92 1.323(10) . ?
C90 N91 1.334(10) . ?
C90 C91 1.487(14) . ?
N91 S91 1.631(9) . ?
N92 S92 1.633(9) . ?
S91 S92 2.098(5) . ?
C91 C92 1.399(11) . ?
C91 C96 1.404(11) . ?
C92 C93 1.383(11) . ?
C92 H92 0.9500 . ?
C93 C94 1.377(11) . ?
C93 Cl93 1.746(10) . ?
C94 C95 1.380(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.378(11) . ?
C95 Cl95 1.752(10) . ?
C96 H96 0.9500 . ?
C100 N102 1.329(11) . ?
C100 N101 1.340(11) . ?
C100 C101 1.499(14) . ?
N101 S101 1.635(9) . ?
N102 S102 1.634(9) . ?
S101 S102 2.094(5) . ?
C101 C106 1.401(11) . ?
C101 C102 1.404(11) . ?
C102 C103 1.376(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.380(11) . ?
C103 Cl03 1.745(10) . ?
C104 C105 1.378(11) . ?
C104 H104 0.9500 . ?
C105 C106 1.383(11) . ?
C105 Cl05 1.743(10) . ?
C106 H106 0.9500 . ?
C110 N112 1.330(11) . ?
C110 N111 1.342(11) . ?
C110 C111 1.476(14) . ?
N111 S111 1.632(9) . ?
N112 S112 1.636(9) . ?
S111 S112 2.096(5) . ?
C111 C112 1.398(11) . ?
C111 C116 1.405(11) . ?
C112 C113 1.379(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.386(11) . ?
C113 Cl4 1.756(10) . ?
C114 C115 1.379(11) . ?
C114 H114 0.9500 . ?
C115 C116 1.371(11) . ?
C115 Cl3 1.746(10) . ?
C116 H116 0.9500 . ?
C120 N122 1.333(11) . ?
C120 N121 1.334(11) . ?
C120 C121 1.501(14) . ?
N121 S121 1.645(8) . ?
N122 S122 1.627(9) . ?
S121 S122 2.099(5) . ?
C121 C122 1.388(11) . ?
C121 C126 1.392(11) . ?
C122 C123 1.386(11) . ?
C122 H122 0.9500 . ?
C123 C124 1.371(11) . ?
C123 Cl12 1.736(11) . ?
C124 C125 1.387(11) . ?
C124 H124 0.9500 . ?
C125 C126 1.380(11) . ?
C125 Cl2 1.744(10) . ?
C126 H126 0.9500 . ?

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
N12 C10 N11 121.1(9) . . ?
N12 C10 C11 119.7(8) . . ?
N11 C10 C11 119.2(8) . . ?
C10 N11 S11 114.8(7) . . ?
C10 N12 S12 115.8(7) . . ?
N11 S11 S12 94.4(4) . . ?
N12 S12 S11 93.8(4) . . ?
C12 C11 C16 120.5(9) . . ?
C12 C11 C10 120.9(8) . . ?
C16 C11 C10 118.6(8) . . ?
C13 C12 C11 119.1(9) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.6(9) . . ?
C12 C13 Cl13 119.7(7) . . ?
C14 C13 Cl13 118.7(7) . . ?
C15 C14 C13 117.7(9) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C16 C15 C14 122.7(9) . . ?
C16 C15 Cl15 118.7(7) . . ?
C14 C15 Cl15 118.5(7) . . ?
C15 C16 C11 118.3(9) . . ?
C15 C16 H16 120.9 . . ?
C11 C16 H16 120.9 . . ?
N22 C20 N21 122.8(9) . . ?
N22 C20 C21 120.1(9) . . ?
N21 C20 C21 117.1(8) . . ?
C20 N21 S21 114.6(7) . . ?
C20 N22 S22 113.9(7) . . ?
N21 S21 S22 93.9(4) . . ?
N22 S22 S21 94.7(4) . . ?
C22 C21 C26 120.0(9) . . ?
C22 C21 C20 120.0(8) . . ?
C26 C21 C20 120.0(8) . . ?
C23 C22 C21 118.7(9) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 122.3(9) . . ?
C22 C23 Cl23 119.4(7) . . ?
C24 C23 Cl23 118.3(7) . . ?
C25 C24 C23 117.8(9) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C26 C25 C24 122.1(9) . . ?
C26 C25 Cl25 118.0(8) . . ?
C24 C25 Cl25 119.9(8) . . ?
C25 C26 C21 119.0(9) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
N32 C30 N31 121.1(9) . . ?
N32 C30 C31 120.4(9) . . ?
N31 C30 C31 118.5(9) . . ?
C30 N31 S31 115.1(7) . . ?
C30 N32 S32 116.0(8) . . ?
N31 S31 S32 94.2(4) . . ?
N32 S32 S31 93.6(4) . . ?
C32 C31 C36 121.0(9) . . ?
C32 C31 C30 119.4(9) . . ?
C36 C31 C30 119.6(9) . . ?
C33 C32 C31 118.5(9) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C34 121.8(9) . . ?
C32 C33 Cl33 119.6(8) . . ?
C34 C33 Cl33 118.6(8) . . ?
C35 C34 C33 117.9(9) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C36 C35 C34 122.4(10) . . ?
C36 C35 Cl35 118.0(8) . . ?
C34 C35 Cl35 119.6(8) . . ?
C35 C36 C31 118.2(9) . . ?
C35 C36 H36 120.9 . . ?
C31 C36 H36 120.9 . . ?
N42 C40 N41 122.2(9) . . ?
N42 C40 C41 118.0(8) . . ?
N41 C40 C41 119.8(8) . . ?
C40 N41 S41 113.8(7) . . ?
C40 N42 S42 115.5(7) . . ?
N41 S41 S42 94.8(4) . . ?
N42 S42 S41 93.7(4) . . ?
C42 C41 C46 120.9(9) . . ?
C42 C41 C40 119.8(8) . . ?
C46 C41 C40 119.2(8) . . ?
C43 C42 C41 118.2(9) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C44 C43 C42 121.8(9) . . ?
C44 C43 Cl43 119.1(7) . . ?
C42 C43 Cl43 119.0(7) . . ?
C45 C44 C43 118.3(9) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C46 C45 C44 122.4(9) . . ?
C46 C45 Cl45 118.4(7) . . ?
C44 C45 Cl45 119.1(7) . . ?
C45 C46 C41 118.3(9) . . ?
C45 C46 H46 120.8 . . ?
C41 C46 H46 120.8 . . ?
N52 C50 N51 123.7(9) . . ?
N52 C50 C51 119.4(9) . . ?
N51 C50 C51 116.8(9) . . ?
C50 N51 S51 113.8(7) . . ?
C50 N52 S52 113.3(7) . . ?
N51 S51 S52 94.0(4) . . ?
N52 S52 S51 94.9(4) . . ?
C56 C51 C52 120.8(9) . . ?
C56 C51 C50 119.1(9) . . ?
C52 C51 C50 120.0(9) . . ?
C53 C52 C51 118.0(9) . . ?
C53 C52 H52 121.0 . . ?
C51 C52 H52 121.0 . . ?
C52 C53 C54 122.7(9) . . ?
C52 C53 Cl53 118.8(7) . . ?
C54 C53 Cl53 118.5(7) . . ?
C53 C54 C55 117.4(9) . . ?
C53 C54 H54 121.3 . . ?
C55 C54 H54 121.3 . . ?
C56 C55 C54 123.3(9) . . ?
C56 C55 Cl55 118.5(8) . . ?
C54 C55 Cl55 118.2(7) . . ?
C55 C56 C51 117.7(9) . . ?
C55 C56 H56 121.1 . . ?
C51 C56 H56 121.1 . . ?
N62 C60 N61 123.3(9) . . ?
N62 C60 C61 118.4(8) . . ?
N61 C60 C61 118.2(8) . . ?
C60 N61 S61 114.1(7) . . ?
C60 N62 S62 113.4(7) . . ?
N61 S61 S62 94.5(4) . . ?
N62 S62 S61 94.7(3) . . ?
C62 C61 C66 120.6(9) . . ?
C62 C61 C60 119.7(8) . . ?
C66 C61 C60 119.6(8) . . ?
C63 C62 C61 117.9(9) . . ?
C63 C62 H62 121.0 . . ?
C61 C62 H62 121.0 . . ?
C62 C63 C64 122.7(9) . . ?
C62 C63 Cl63 119.1(7) . . ?
C64 C63 Cl63 118.1(7) . . ?
C65 C64 C63 117.6(9) . . ?
C65 C64 H64 121.2 . . ?
C63 C64 H64 121.2 . . ?
C64 C65 C66 122.5(9) . . ?
C64 C65 Cl65 120.1(7) . . ?
C66 C65 Cl65 117.4(7) . . ?
C65 C66 C61 118.4(9) . . ?
C65 C66 H66 120.8 . . ?
C61 C66 H66 120.8 . . ?
N72 C70 N71 121.5(9) . . ?
N72 C70 C71 119.8(8) . . ?
N71 C70 C71 118.6(8) . . ?
C70 N71 S71 115.2(7) . . ?
C70 N72 S72 115.1(7) . . ?
N71 S71 S72 94.1(4) . . ?
N72 S72 S71 94.1(3) . . ?
C76 C71 C72 121.0(9) . . ?
C76 C71 C70 121.6(8) . . ?
C72 C71 C70 117.4(8) . . ?
C73 C72 C71 118.9(9) . . ?
C73 C72 H72 120.6 . . ?
C71 C72 H72 120.6 . . ?
C72 C73 C74 121.6(9) . . ?
C72 C73 Cl73 120.0(8) . . ?
C74 C73 Cl73 118.3(8) . . ?
C75 C74 C73 118.0(9) . . ?
C75 C74 H74 121.0 . . ?
C73 C74 H74 121.0 . . ?
C74 C75 C76 122.6(9) . . ?
C74 C75 Cl75 118.9(7) . . ?
C76 C75 Cl75 118.4(7) . . ?
C75 C76 C71 117.9(9) . . ?
C75 C76 H76 121.1 . . ?
C71 C76 H76 121.1 . . ?
N82 C80 N81 123.2(9) . . ?
N82 C80 C81 118.5(9) . . ?
N81 C80 C81 118.3(9) . . ?
C80 N81 S81 113.3(7) . . ?
C80 N82 S82 114.5(8) . . ?
N81 S81 S82 95.0(4) . . ?
N82 S82 S81 93.9(4) . . ?
C82 C81 C86 119.1(9) . . ?
C82 C81 C80 120.0(8) . . ?
C86 C81 C80 120.8(8) . . ?
C83 C82 C81 119.8(9) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C82 C83 C84 122.1(9) . . ?
C82 C83 Cl83 118.5(7) . . ?
C84 C83 Cl83 119.4(7) . . ?
C83 C84 C85 117.2(9) . . ?
C83 C84 H84 121.4 . . ?
C85 C84 H84 121.4 . . ?
C86 C85 C84 122.7(9) . . ?
C86 C85 Cl85 118.8(7) . . ?
C84 C85 Cl85 118.5(7) . . ?
C85 C86 C81 119.1(9) . . ?
C85 C86 H86 120.5 . . ?
C81 C86 H86 120.5 . . ?
N92 C90 N91 122.5(9) . . ?
N92 C90 C91 118.7(8) . . ?
N91 C90 C91 118.8(8) . . ?
C90 N91 S91 113.8(7) . . ?
C90 N92 S92 115.6(7) . . ?
N91 S91 S92 95.0(4) . . ?
N92 S92 S91 93.2(4) . . ?
C92 C91 C96 120.6(9) . . ?
C92 C91 C90 120.7(9) . . ?
C96 C91 C90 118.6(8) . . ?
C93 C92 C91 117.9(9) . . ?
C93 C92 H92 121.0 . . ?
C91 C92 H92 121.0 . . ?
C94 C93 C92 122.7(9) . . ?
C94 C93 Cl93 117.9(7) . . ?
C92 C93 Cl93 119.4(7) . . ?
C93 C94 C95 118.0(9) . . ?
C93 C94 H94 121.0 . . ?
C95 C94 H94 121.0 . . ?
C96 C95 C94 122.2(9) . . ?
C96 C95 Cl95 119.9(7) . . ?
C94 C95 Cl95 117.8(7) . . ?
C95 C96 C91 118.5(9) . . ?
C95 C96 H96 120.8 . . ?
C91 C96 H96 120.8 . . ?
N102 C100 N101 123.5(10) . . ?
N102 C100 C101 118.0(9) . . ?
N101 C100 C101 118.4(9) . . ?
C100 N101 S101 113.3(7) . . ?
C100 N102 S102 114.1(8) . . ?
N101 S101 S102 94.8(4) . . ?
N102 S102 S101 94.2(4) . . ?
C106 C101 C102 121.3(9) . . ?
C106 C101 C100 118.3(8) . . ?
C102 C101 C100 120.3(8) . . ?
C103 C102 C101 117.9(9) . . ?
C103 C102 H102 121.1 . . ?
C101 C102 H102 121.1 . . ?
C102 C103 C104 123.0(9) . . ?
C102 C103 Cl03 118.5(7) . . ?
C104 C103 Cl03 118.5(7) . . ?
C105 C104 C103 117.1(9) . . ?
C105 C104 H104 121.4 . . ?
C103 C104 H104 121.4 . . ?
C104 C105 C106 123.7(9) . . ?
C104 C105 Cl05 118.8(7) . . ?
C106 C105 Cl05 117.5(7) . . ?
C105 C106 C101 117.0(9) . . ?
C105 C106 H106 121.5 . . ?
C101 C106 H106 121.5 . . ?
N112 C110 N111 121.2(9) . . ?
N112 C110 C111 118.9(9) . . ?
N111 C110 C111 119.8(8) . . ?
C110 N111 S111 114.3(7) . . ?
C110 N112 S112 116.3(7) . . ?
N111 S111 S112 95.1(4) . . ?
N112 S112 S111 93.1(4) . . ?
C112 C111 C116 119.9(9) . . ?
C112 C111 C110 120.6(8) . . ?
C116 C111 C110 119.5(8) . . ?
C113 C112 C111 118.3(9) . . ?
C113 C112 H112 120.8 . . ?
C111 C112 H112 120.8 . . ?
C112 C113 C114 123.2(9) . . ?
C112 C113 Cl4 119.0(7) . . ?
C114 C113 Cl4 117.8(7) . . ?
C115 C114 C113 116.6(9) . . ?
C115 C114 H114 121.7 . . ?
C113 C114 H114 121.7 . . ?
C116 C115 C114 123.2(9) . . ?
C116 C115 Cl3 119.4(7) . . ?
C114 C115 Cl3 117.3(7) . . ?
C115 C116 C111 118.7(9) . . ?
C115 C116 H116 120.7 . . ?
C111 C116 H116 120.7 . . ?
N122 C120 N121 123.5(9) . . ?
N122 C120 C121 118.9(9) . . ?
N121 C120 C121 117.6(9) . . ?
C120 N121 S121 113.7(7) . . ?
C120 N122 S122 113.9(7) . . ?
N121 S121 S122 94.0(3) . . ?
N122 S122 S121 94.8(4) . . ?
C122 C121 C126 120.1(9) . . ?
C122 C121 C120 120.1(9) . . ?
C126 C121 C120 119.8(9) . . ?
C123 C122 C121 119.2(9) . . ?
C123 C122 H122 120.4 . . ?
C121 C122 H122 120.4 . . ?
C124 C123 C122 121.6(9) . . ?
C124 C123 Cl12 120.3(8) . . ?
C122 C123 Cl12 118.1(8) . . ?
C123 C124 C125 118.5(9) . . ?
C123 C124 H124 120.8 . . ?
C125 C124 H124 120.8 . . ?
C126 C125 C124 121.5(9) . . ?
C126 C125 Cl2 119.6(7) . . ?
C124 C125 Cl2 118.8(7) . . ?
C125 C126 C121 119.1(9) . . ?
C125 C126 H126 120.5 . . ?
C121 C126 H126 120.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.151

#=== END
_database_code_depnum_ccdc_archive 'CCDC 986037'
