# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_ssz_sd_f2phs6
_database_code_depnum_ccdc_archive 'CCDC 1049965'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-09-24 downloaded from the CCDC.
;
_audit_creation_date             2014-07-24
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H4 F S3'
_chemical_formula_sum            'C8 H4 F S3'
_chemical_formula_weight         215.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H10F2S6
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'

_cell_length_a                   7.7840(4)
_cell_length_b                   22.5821(14)
_cell_length_c                   9.6099(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1689.21(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2161
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.5180
_cell_measurement_theta_min      2.2900
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4397
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         1.80
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   64.00  113.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       27.3512  178.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00  103.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       27.3512   38.0000  -30.0000 120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0219582000
_diffrn_orient_matrix_UB_12      0.0280300000
_diffrn_orient_matrix_UB_13      -0.0281633000
_diffrn_orient_matrix_UB_21      -0.0155122000
_diffrn_orient_matrix_UB_22      -0.0133559000
_diffrn_orient_matrix_UB_23      -0.0655984000
_diffrn_orient_matrix_UB_31      -0.0871208000
_diffrn_orient_matrix_UB_32      -0.0046225000
_diffrn_orient_matrix_UB_33      0.0187390000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1654
_reflns_number_total             1895
_reflns_odcompleteness_completeness 100
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0329P)²+1.1667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0827
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S9 S 0.33031(7) 0.67481(2) 0.54567(5) 0.01580(15) Uani 1 1 d . . .
S10 S 0.35901(7) 0.67677(2) 0.33229(5) 0.01717(15) Uani 1 1 d . . .
S12 S -0.17063(10) 0.7500 0.59752(8) 0.01606(18) Uani 1 2 d S . .
S11 S 0.51069(10) 0.7500 0.29215(8) 0.01773(19) Uani 1 2 d S . .
C8 C 0.1433(3) 0.71794(9) 0.5686(2) 0.0142(4) Uani 1 1 d . . .
F13 F -0.26976(18) 0.46260(6) 0.59540(16) 0.0332(4) Uani 1 1 d . . .
C7 C -0.0190(3) 0.69451(9) 0.5821(2) 0.0147(4) Uani 1 1 d . . .
C2 C -0.2279(3) 0.61747(10) 0.5090(2) 0.0182(5) Uani 1 1 d . . .
H2 H -0.2845 0.6463 0.4571 0.022 Uiso 1 1 calc R . .
C1 C -0.0793(3) 0.63262(9) 0.5833(2) 0.0148(4) Uani 1 1 d . . .
C4 C -0.2059(3) 0.51876(10) 0.5897(2) 0.0226(5) Uani 1 1 d . . .
C3 C -0.2919(3) 0.56012(11) 0.5116(2) 0.0229(5) Uani 1 1 d . . .
H3 H -0.3902 0.5500 0.4619 0.028 Uiso 1 1 calc R . .
C6 C 0.0034(3) 0.58875(10) 0.6603(2) 0.0177(5) Uani 1 1 d . . .
H6 H 0.1022 0.5982 0.7100 0.021 Uiso 1 1 calc R . .
C5 C -0.0591(3) 0.53137(10) 0.6640(2) 0.0211(5) Uani 1 1 d . . .
H5 H -0.0035 0.5021 0.7152 0.025 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
S9 S10 2.0631(7) . ?
S9 C8 1.766(2) . ?
S10 S11 2.0682(7) . ?
S12 C7 1.728(2) . ?
S12 C7 1.728(2) 8_575 ?
S11 S10 2.0682(7) 8_575 ?
C8 C8 1.448(4) 8_575 ?
C8 C7 1.376(3) . ?
F13 C4 1.363(2) . ?
C7 C1 1.474(3) . ?
C2 C1 1.402(3) . ?
C2 C3 1.388(3) . ?
C1 C6 1.394(3) . ?
C4 C3 1.373(3) . ?
C4 C5 1.377(3) . ?
C6 C5 1.385(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
C8 S9 S10 101.62(7) . . ?
S9 S10 S11 105.33(3) . . ?
C7 S12 C7 92.99(15) 8_575 . ?
S10 S11 S10 106.18(5) 8_575 . ?
C8 C8 S9 123.49(7) 8_575 . ?
C7 C8 S9 123.83(16) . . ?
C7 C8 C8 112.63(12) . 8_575 ?
C8 C7 S12 110.87(16) . . ?
C8 C7 C1 131.1(2) . . ?
C1 C7 S12 117.99(16) . . ?
C3 C2 C1 121.0(2) . . ?
C2 C1 C7 119.34(19) . . ?
C6 C1 C7 122.04(19) . . ?
C6 C1 C2 118.6(2) . . ?
F13 C4 C3 118.5(2) . . ?
F13 C4 C5 118.3(2) . . ?
C3 C4 C5 123.2(2) . . ?
C4 C3 C2 118.0(2) . . ?
C5 C6 C1 121.1(2) . . ?
C4 C5 C6 118.2(2) . . ?

####################################################################### 
# 
# 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_c4s4o2
_database_code_depnum_ccdc_archive 'CCDC 1050201'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-09-24 downloaded from the CCDC.
;
_audit_creation_date             2015-02-13
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H10 S6'
_chemical_formula_sum            'C16 H10 S6'
_chemical_formula_weight         394.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H10 S6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.2039(11)
_cell_length_b                   6.2548(3)
_cell_length_c                   22.5250(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.733(4)
_cell_angle_gamma                90.00
_cell_volume                     3312.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3126
_cell_measurement_temperature    102.26(10)
_cell_measurement_theta_max      26.3740
_cell_measurement_theta_min      2.8250
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.546
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.232
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5198
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.22
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102.26(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9876
_diffrn_measured_fraction_theta_max 0.9879
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00  100.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000  120.0000 115

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   98.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   38.0000  -90.0000 111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0296208000
_diffrn_orient_matrix_UB_12      -0.0008618000
_diffrn_orient_matrix_UB_13      0.0135531000
_diffrn_orient_matrix_UB_21      -0.0056625000
_diffrn_orient_matrix_UB_22      -0.0190046000
_diffrn_orient_matrix_UB_23      0.0289873000
_diffrn_orient_matrix_UB_31      0.0008371000
_diffrn_orient_matrix_UB_32      -0.1119198000
_diffrn_orient_matrix_UB_33      -0.0050123000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2997
_reflns_number_total             3341
_reflns_odcompleteness_completeness 99.9
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0661P)²+3.0407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1040
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.57744(2) 0.59706(10) 0.23997(2) 0.03998(16) Uani 1 1 d . . .
S2 S 0.73075(2) 0.24649(9) 0.30330(2) 0.03715(15) Uani 1 1 d . . .
S3 S 0.71389(3) -0.04571(10) 0.33583(3) 0.04536(17) Uani 1 1 d . . .
S4 S 0.73087(3) -0.00540(11) 0.42878(3) 0.05223(19) Uani 1 1 d . . .
S5 S 0.66345(3) 0.16855(10) 0.44259(3) 0.04652(17) Uani 1 1 d . . .
S6 S 0.67995(2) 0.47345(9) 0.41821(2) 0.03907(16) Uani 1 1 d . . .
C1 C 0.54581(11) 0.6760(5) 0.40039(11) 0.0557(7) Uani 1 1 d . . .
H1 H 0.5563 0.5416 0.4169 0.067 Uiso 1 1 calc R . .
C2 C 0.51201(13) 0.8098(7) 0.42696(14) 0.0763(10) Uani 1 1 d . . .
H2 H 0.5002 0.7650 0.4614 0.092 Uiso 1 1 calc R . .
C3 C 0.49623(13) 1.0085(7) 0.40194(17) 0.0816(12) Uani 1 1 d . . .
H3 H 0.4736 1.0969 0.4194 0.098 Uiso 1 1 calc R . .
C4 C 0.51358(12) 1.0756(6) 0.35197(16) 0.0723(9) Uani 1 1 d . . .
H4 H 0.5027 1.2098 0.3355 0.087 Uiso 1 1 calc R . .
C5 C 0.54705(10) 0.9467(4) 0.32559(12) 0.0518(6) Uani 1 1 d . . .
H5 H 0.5589 0.9946 0.2915 0.062 Uiso 1 1 calc R . .
C6 C 0.56351(9) 0.7441(4) 0.34964(10) 0.0404(5) Uani 1 1 d . . .
C7 C 0.59744(9) 0.6062(3) 0.31859(9) 0.0350(4) Uani 1 1 d . . .
C8 C 0.64484(9) 0.4832(3) 0.34012(9) 0.0324(4) Uani 1 1 d . . .
C9 C 0.66528(8) 0.3827(3) 0.29191(9) 0.0311(4) Uani 1 1 d . . .
C10 C 0.63232(9) 0.4270(3) 0.23493(9) 0.0336(4) Uani 1 1 d . . .
C11 C 0.63620(9) 0.3592(3) 0.17318(9) 0.0338(4) Uani 1 1 d . . .
C12 C 0.65246(9) 0.1544(4) 0.16095(10) 0.0385(5) Uani 1 1 d . . .
H12 H 0.6609 0.0540 0.1923 0.046 Uiso 1 1 calc R . .
C13 C 0.65620(10) 0.0979(4) 0.10262(10) 0.0444(5) Uani 1 1 d . . .
H13 H 0.6684 -0.0383 0.0951 0.053 Uiso 1 1 calc R . .
C14 C 0.64178(11) 0.2436(4) 0.05567(10) 0.0478(6) Uani 1 1 d . . .
H14 H 0.6438 0.2053 0.0163 0.057 Uiso 1 1 calc R . .
C15 C 0.62438(12) 0.4460(4) 0.06691(11) 0.0509(6) Uani 1 1 d . . .
H15 H 0.6144 0.5438 0.0350 0.061 Uiso 1 1 calc R . .
C16 C 0.62169(11) 0.5046(4) 0.12522(10) 0.0431(5) Uani 1 1 d . . .
H16 H 0.6101 0.6419 0.1325 0.052 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.722(2) . ?
S1 C10 1.727(2) . ?
S2 S3 2.0460(8) . ?
S2 C9 1.763(2) . ?
S3 S4 2.0511(9) . ?
S4 S5 2.0455(9) . ?
S5 S6 2.0499(8) . ?
S6 C8 1.764(2) . ?
C1 C2 1.400(4) . ?
C1 C6 1.380(4) . ?
C2 C3 1.380(6) . ?
C3 C4 1.358(5) . ?
C4 C5 1.374(4) . ?
C5 C6 1.399(4) . ?
C6 C7 1.477(3) . ?
C7 C8 1.371(3) . ?
C8 C9 1.440(3) . ?
C9 C10 1.369(3) . ?
C10 C11 1.478(3) . ?
C11 C12 1.387(3) . ?
C11 C16 1.392(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.377(4) . ?
C14 C15 1.377(4) . ?
C15 C16 1.380(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
C7 S1 C10 93.17(10) . . ?
C9 S2 S3 103.58(7) . . ?
S2 S3 S4 104.31(4) . . ?
S5 S4 S3 104.29(4) . . ?
S4 S5 S6 103.94(4) . . ?
C8 S6 S5 102.77(7) . . ?
C6 C1 C2 119.8(3) . . ?
C3 C2 C1 119.8(3) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C5 120.5(3) . . ?
C4 C5 C6 120.5(3) . . ?
C1 C6 C5 119.0(2) . . ?
C1 C6 C7 121.9(2) . . ?
C5 C6 C7 119.0(2) . . ?
C6 C7 S1 117.01(16) . . ?
C8 C7 S1 110.63(15) . . ?
C8 C7 C6 132.32(19) . . ?
C7 C8 S6 122.47(16) . . ?
C7 C8 C9 112.76(18) . . ?
C9 C8 S6 124.50(15) . . ?
C8 C9 S2 123.98(15) . . ?
C10 C9 S2 122.52(15) . . ?
C10 C9 C8 112.98(18) . . ?
C9 C10 S1 110.44(15) . . ?
C9 C10 C11 132.15(19) . . ?
C11 C10 S1 117.41(15) . . ?
C12 C11 C10 122.42(19) . . ?
C12 C11 C16 118.72(19) . . ?
C16 C11 C10 118.84(19) . . ?
C13 C12 C11 120.7(2) . . ?
C14 C13 C12 119.9(2) . . ?
C13 C14 C15 120.0(2) . . ?
C14 C15 C16 120.3(2) . . ?
C15 C16 C11 120.3(2) . . ?

####################################################################### 
# 
# 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_selenoc4s6
_database_code_depnum_ccdc_archive 'CCDC 1050202'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-09-24 downloaded from the CCDC.
;
_audit_creation_date             2015-02-13
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H6 S6 Se2'
_chemical_formula_sum            'C12 H6 S6 Se2'
_chemical_formula_weight         500.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H6 S6 Se2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   16.5074(3)
_cell_length_b                   8.21747(13)
_cell_length_c                   23.5969(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3200.90(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16105
_cell_measurement_temperature    295.16(10)
_cell_measurement_theta_max      66.2240
_cell_measurement_theta_min      3.7270
_exptl_absorpt_coefficient_mu    12.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.231
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25722
_diffrn_reflns_theta_full        66.37
_diffrn_reflns_theta_max         66.37
_diffrn_reflns_theta_min         3.75
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.16(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9359   57.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  101.00  127.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680  111.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  102.00  143.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680  111.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega  136.00  178.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega  134.00  170.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega  132.00  157.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   21.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  116.00  142.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   32.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  100.00  149.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680  111.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  9 omega   90.00  116.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   74.00  143.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680   61.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
 11 omega   73.00   99.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   32.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   68.00  114.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega   56.00  101.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 14 omega   70.00  142.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
 15 omega  100.00  132.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   91.00  142.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 17 omega  152.00  177.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -11.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega  118.00  163.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 19 omega  140.00  171.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 20 omega  123.00  149.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   87.00  113.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   47.00  146.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680   45.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
 23 omega   71.00  105.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -54.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 24 omega   91.00  119.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 25 omega   92.00  156.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
 26 omega   95.00  120.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -125.0000   24.0180 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   86.00  115.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680 -111.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 28 omega   69.00   94.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -43.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   57.00   82.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   71.00   97.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   79.00  105.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -74.0000 -106.3981 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   74.00  100.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   72.00  103.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
 34 omega   70.00   96.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   57.00   90.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -136.7451 33

#__ type_ start__ end____ width___ exp.time_
 36 omega   56.00  103.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -99.8572 47

#__ type_ start__ end____ width___ exp.time_
 37 omega   53.00   79.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -43.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   42.00   68.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -74.0000 -106.3981 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   47.00  110.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -120.0000 63

#__ type_ start__ end____ width___ exp.time_
 40 omega   33.00   90.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680  -30.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
 41 omega   44.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9359  -99.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 42 omega   35.00  102.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680 -111.0000   90.0000 67

#__ type_ start__ end____ width___ exp.time_
 43 omega   42.00  109.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   90.0000 67

#__ type_ start__ end____ width___ exp.time_
 44 omega   39.00   91.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 45 omega   55.00   80.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680   45.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 46 omega   33.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9359   57.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 47 omega   48.00  143.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680   61.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 48 omega   45.00   95.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   11.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 49 omega   37.00   63.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680   61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 50 omega   27.00  171.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -14.0000 -106.6930 144

#__ type_ start__ end____ width___ exp.time_
 51 omega   34.00  100.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
 52 omega   29.00   61.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 53 omega   33.00   74.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 54 omega   34.00   77.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -43.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
 55 omega   32.00   58.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -43.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 56 omega   24.00  128.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -11.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
 57 omega   29.00   90.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000  -30.0000 61

#__ type_ start__ end____ width___ exp.time_
 58 omega   33.00  107.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -54.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 59 omega   30.00   79.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -35.0000 -171.9333 49

#__ type_ start__ end____ width___ exp.time_
 60 omega   27.00   63.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
 61 omega   -9.00  109.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680  -77.0000  -90.0000 118

#__ type_ start__ end____ width___ exp.time_
 62 omega   24.00   50.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 63 omega   33.00   58.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680 -111.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 64 omega   20.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9359   57.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 65 omega  -11.00   21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9359   57.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 66 omega   -7.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9359   57.0000 -120.0000 99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0465747000
_diffrn_orient_matrix_UB_12      -0.1284729000
_diffrn_orient_matrix_UB_13      -0.0346056000
_diffrn_orient_matrix_UB_21      0.0790043000
_diffrn_orient_matrix_UB_22      -0.0970739000
_diffrn_orient_matrix_UB_23      -0.0082964000
_diffrn_orient_matrix_UB_31      -0.0174516000
_diffrn_orient_matrix_UB_32      -0.0959481000
_diffrn_orient_matrix_UB_33      0.0547227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2623
_reflns_number_total             2789
_reflns_odcompleteness_completeness 98.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0913P)²+1.7367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1356
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Se2 Se 0.88885(3) 0.10103(5) 0.57915(2) 0.0525(2) Uani 1 1 d . . .
Se1 Se 1.11067(3) 0.42345(7) 0.285339(19) 0.0562(2) Uani 1 1 d . . .
S6 S 0.85976(5) 0.10144(11) 0.44464(4) 0.0473(3) Uani 1 1 d . . .
S3 S 0.85998(6) 0.41350(13) 0.32018(5) 0.0557(3) Uani 1 1 d . . .
S1 S 1.08440(5) 0.34286(10) 0.47416(3) 0.0381(2) Uani 1 1 d . . .
S4 S 0.75699(6) 0.29975(15) 0.34914(5) 0.0561(3) Uani 1 1 d . . .
S2 S 0.94841(5) 0.23569(13) 0.32498(4) 0.0478(3) Uani 1 1 d . . .
S5 S 0.77354(6) 0.28140(14) 0.43522(5) 0.0559(3) Uani 1 1 d . . .
C9 C 1.1187(2) 0.4236(4) 0.36495(15) 0.0377(7) Uani 1 1 d . . .
C5 C 0.99519(19) 0.2436(4) 0.49210(14) 0.0350(7) Uani 1 1 d . . .
C12 C 1.2041(3) 0.5476(6) 0.28446(19) 0.0608(11) Uani 1 1 d . . .
H12 H 1.2293 0.5839 0.2516 0.073 Uiso 1 1 calc R . .
C8 C 1.06156(19) 0.3448(4) 0.40230(14) 0.0347(6) Uani 1 1 d . . .
C6 C 0.95143(19) 0.2104(4) 0.44371(15) 0.0368(7) Uani 1 1 d . . .
C4 C 0.9806(2) 0.2111(4) 0.55158(15) 0.0393(7) Uani 1 1 d . . .
C10 C 1.1852(2) 0.5101(5) 0.38076(17) 0.0484(8) Uani 1 1 d . . .
H10 H 1.1995 0.5228 0.4186 0.058 Uiso 1 1 calc R . .
C11 C 1.2311(3) 0.5790(6) 0.3368(2) 0.0584(10) Uani 1 1 d . . .
H11 H 1.2769 0.6419 0.3436 0.070 Uiso 1 1 calc R . .
C3 C 1.0284(3) 0.2577(5) 0.59509(17) 0.0505(9) Uani 1 1 d . . .
H3 H 1.0764 0.3146 0.5893 0.061 Uiso 1 1 calc R . .
C1 C 0.9304(3) 0.1332(6) 0.65110(18) 0.0618(12) Uani 1 1 d . . .
H1 H 0.9055 0.0974 0.6842 0.074 Uiso 1 1 calc R . .
C7 C 0.9889(2) 0.2679(4) 0.39302(14) 0.0367(7) Uani 1 1 d . . .
C2 C 1.0014(3) 0.2149(6) 0.64976(18) 0.0612(11) Uani 1 1 d . . .
H2 H 1.0302 0.2410 0.6824 0.073 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
Se2 C4 1.880(4) . ?
Se2 C1 1.850(5) . ?
Se1 C9 1.883(4) . ?
Se1 C12 1.849(5) . ?
S6 S5 2.0645(14) . ?
S6 C6 1.758(3) . ?
S3 S4 2.0569(16) . ?
S3 S2 2.0685(14) . ?
S1 C5 1.736(3) . ?
S1 C8 1.737(3) . ?
S4 S5 2.0551(16) . ?
S2 C7 1.759(3) . ?
C9 C8 1.445(5) . ?
C9 C10 1.359(5) . ?
C5 C6 1.378(5) . ?
C5 C4 1.449(5) . ?
C12 C11 1.339(7) . ?
C8 C7 1.373(5) . ?
C6 C7 1.427(5) . ?
C4 C3 1.351(6) . ?
C10 C11 1.404(6) . ?
C3 C2 1.410(6) . ?
C1 C2 1.351(8) . ?

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
C1 Se2 C4 87.1(2) . . ?
C12 Se1 C9 87.24(18) . . ?
C6 S6 S5 103.14(11) . . ?
S4 S3 S2 104.13(6) . . ?
C5 S1 C8 93.34(16) . . ?
S5 S4 S3 104.58(6) . . ?
C7 S2 S3 102.24(11) . . ?
S4 S5 S6 104.51(6) . . ?
C8 C9 Se1 124.2(3) . . ?
C10 C9 Se1 109.3(3) . . ?
C10 C9 C8 126.5(3) . . ?
C6 C5 S1 109.6(3) . . ?
C6 C5 C4 132.7(3) . . ?
C4 C5 S1 117.7(3) . . ?
C11 C12 Se1 112.0(3) . . ?
C9 C8 S1 117.2(3) . . ?
C7 C8 S1 109.9(3) . . ?
C7 C8 C9 132.8(3) . . ?
C5 C6 S6 122.8(3) . . ?
C5 C6 C7 113.7(3) . . ?
C7 C6 S6 123.5(3) . . ?
C5 C4 Se2 123.9(3) . . ?
C3 C4 Se2 110.1(3) . . ?
C3 C4 C5 125.9(3) . . ?
C9 C10 C11 116.4(4) . . ?
C12 C11 C10 115.1(4) . . ?
C4 C3 C2 116.1(4) . . ?
C2 C1 Se2 111.8(3) . . ?
C8 C7 S2 123.1(3) . . ?
C8 C7 C6 113.4(3) . . ?
C6 C7 S2 123.4(3) . . ?
C1 C2 C3 114.8(4) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SSZ_AB_07.06.2014
_database_code_depnum_ccdc_archive 'CCDC 1050203'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-09-24 downloaded from the CCDC.
;
_audit_creation_date             2015-02-13
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_formula_moiety         'C12 H6 S8'
_chemical_formula_sum            'C12 H6 S8'
_chemical_formula_weight         406.71
_chemical_oxdiff_formula         C12H6S6
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
C 0.00330 0.00160 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
S 0.12460 0.12340 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_cell_length_a                   8.3161(3)
_cell_length_b                   20.2270(7)
_cell_length_c                   9.2199(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.391(4)
_cell_angle_gamma                90
_cell_volume                     1549.53(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2618
_cell_measurement_temperature    293.74(10)
_cell_measurement_theta_max      26.3390
_cell_measurement_theta_min      2.4250
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.7433
_exptl_crystal_F_000             828.1095
_exptl_crystal_size_max          0.5225
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.1289
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4953
_diffrn_reflns_theta_full        26.358907
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.21
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.74(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9869
_diffrn_measured_fraction_theta_max 0.9881
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00  102.00   1.0000    9.5700
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000 -150.0000 110

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   56.00   1.0000    9.5700
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -57.0000    0.0000 105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0207883000
_diffrn_orient_matrix_UB_12      -0.0338890000
_diffrn_orient_matrix_UB_13      0.0060619000
_diffrn_orient_matrix_UB_21      -0.0827962000
_diffrn_orient_matrix_UB_22      0.0085824000
_diffrn_orient_matrix_UB_23      -0.0021726000
_diffrn_orient_matrix_UB_31      -0.0028930000
_diffrn_orient_matrix_UB_32      -0.0028995000
_diffrn_orient_matrix_UB_33      -0.0766530000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                2714
_reflns_number_total             3143
_reflns_odcompleteness_completeness 98.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.105081
_refine_diff_density_rms         0.112476
_refine_ls_d_res_high            0.800385
_refine_ls_d_res_low             8.383402
_refine_ls_goodness_of_fit_ref   1.036094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.058638
_refine_ls_R_factor_gt           0.051285
_refine_ls_restrained_S_all      1.036094
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+3.0915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.143797
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S1 S 0.33623(13) 0.38078(5) 0.25438(13) 0.0432(3) Uani 1.000000 .
S2 S 0.20869(10) 0.58419(5) 0.12976(11) 0.0329(2) Uani 1.000000 .
S3 S 0.48906(18) 0.75295(7) -0.00063(19) 0.0699(4) Uani 1.000000 .
S4 S 0.63888(11) 0.47363(5) 0.21950(12) 0.0366(3) Uani 1.000000 .
S5 S 0.70815(12) 0.49708(5) 0.43066(12) 0.0408(3) Uani 1.000000 .
S6 S 0.89364(11) 0.56282(5) 0.40902(12) 0.0388(3) Uani 1.000000 .
S7 S 0.77970(12) 0.64894(5) 0.34520(13) 0.0405(3) Uani 1.000000 .
S8 S 0.70969(11) 0.63373(5) 0.13061(12) 0.0376(3) Uani 1.000000 .
C1 C 0.1580(6) 0.3383(2) 0.2456(5) 0.0475(11) Uani 1.000000 .
C2 C 0.0320(5) 0.3766(2) 0.2007(5) 0.0438(10) Uani 1.000000 .
C3 C 0.0773(5) 0.4421(2) 0.1739(4) 0.0348(8) Uani 1.000000 .
C4 C 0.2411(4) 0.45296(18) 0.1988(4) 0.0308(8) Uani 1.000000 .
C5 C 0.3244(4) 0.51530(18) 0.1766(4) 0.0290(8) Uani 1.000000 .
C6 C 0.4859(4) 0.53154(18) 0.1792(4) 0.0289(7) Uani 1.000000 .
C7 C 0.5148(4) 0.59965(18) 0.1421(4) 0.0291(8) Uani 1.000000 .
C8 C 0.3754(4) 0.63443(17) 0.1123(4) 0.0294(8) Uani 1.000000 .
C9 C 0.3458(5) 0.70353(19) 0.0710(5) 0.0409(7) Uani 1.000000 .
C10 C 0.1875(5) 0.73928(19) 0.0940(5) 0.0409(7) Uani 1.000000 .
C11 C 0.2152(6) 0.8048(3) 0.0288(6) 0.0611(14) Uani 1.000000 .
C12 C 0.3606(6) 0.8166(2) -0.0200(5) 0.0494(11) Uani 1.000000 .
H1 H 0.1487(6) 0.2937(2) 0.2690(5) 0.0570(13) Uiso 1.000000 R
H2 H -0.0731(5) 0.3612(2) 0.1889(5) 0.0525(12) Uiso 1.000000 R
H3 H 0.0053(5) 0.4748(2) 0.1427(4) 0.0418(10) Uiso 1.000000 R
H10 H 0.0963(5) 0.72373(19) 0.1380(5) 0.0490(8) Uiso 1.000000 R
H11 H 0.1342(6) 0.8365(3) 0.0221(6) 0.0733(17) Uiso 1.000000 R
H12 H 0.3887(6) 0.8568(2) -0.0612(5) 0.0593(13) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.713(5) .
S1 C4 1.728(4) .
S2 C5 1.738(4) .
S2 C8 1.732(4) .
S3 C9 1.709(4) .
S3 C12 1.678(5) .
S4 S5 2.0623(15) .
S4 C6 1.758(4) .
S5 S6 2.0526(15) .
S6 S7 2.0571(15) .
S7 S8 2.0620(16) .
S8 C7 1.768(4) .
C1 C2 1.354(7) .
C1 H1 0.9300 .
C2 C3 1.402(6) .
C2 H2 0.9300 .
C3 C4 1.389(5) .
C3 H3 0.9300 .
C4 C5 1.457(5) .
C5 C6 1.382(5) .
C6 C7 1.442(5) .
C7 C8 1.374(5) .
C8 C9 1.467(5) .
C9 C10 1.525(6) .
C10 C11 1.477(6) .
C10 H10 0.9300 .
C11 C12 1.329(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C4 S1 C1 91.5(2) . .
C8 S2 C5 93.25(17) . .
C12 S3 C9 92.3(2) . .
C6 S4 S5 102.58(13) . .
S6 S5 S4 103.81(6) . .
S7 S6 S5 103.73(6) . .
S8 S7 S6 104.86(6) . .
C7 S8 S7 102.91(13) . .
C2 C1 S1 112.6(3) . .
H1 C1 S1 123.71(17) . .
H1 C1 C2 123.7(3) . .
C3 C2 C1 112.6(4) . .
H2 C2 C1 123.7(3) . .
H2 C2 C3 123.7(3) . .
C4 C3 C2 112.9(4) . .
H3 C3 C2 123.5(3) . .
H3 C3 C4 123.5(2) . .
C3 C4 S1 110.4(3) . .
C5 C4 S1 123.9(3) . .
C5 C4 C3 125.6(4) . .
C4 C5 S2 117.9(3) . .
C6 C5 S2 109.9(3) . .
C6 C5 C4 132.1(3) . .
C5 C6 S4 122.7(3) . .
C7 C6 S4 124.1(3) . .
C7 C6 C5 113.2(3) . .
C6 C7 S8 123.3(3) . .
C8 C7 S8 123.8(3) . .
C8 C7 C6 112.9(3) . .
C7 C8 S2 110.7(3) . .
C9 C8 S2 117.2(3) . .
C9 C8 C7 132.1(3) . .
C8 C9 S3 123.1(3) . .
C10 C9 S3 113.3(3) . .
C10 C9 C8 123.5(3) . .
C11 C10 C9 102.6(3) . .
H10 C10 C9 128.7(2) . .
H10 C10 C11 128.7(3) . .
C12 C11 C10 117.3(4) . .
H11 C11 C10 121.3(3) . .
H11 C11 C12 121.3(3) . .
C11 C12 S3 114.2(4) . .
H12 C12 S3 122.91(17) . .
H12 C12 C11 122.9(3) . .

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12 0 -1 0.0820 12.0005 -0.0302 -1.0152 -0.2546 -0.9916 0.0432
-2 28 -1 0.0787 -1.9974 27.9878 -1.0117 -0.9131 0.4078 0.0022
-4 -27 1 0.0639 -4.0031 -26.9749 1.0183 1.0035 0.0977 0.0117
4 27 -2 0.0772 4.0024 26.9715 -2.0194 -1.0095 -0.0955 0.0650
4 27 0 0.0608 4.0037 26.9784 -0.0171 -0.9976 -0.0999 -0.0885
11 -9 0 0.0934 10.9999 -9.0202 -0.0087 0.0770 -0.9881 -0.0050
-11 12 0 0.1000 -10.9995 12.0188 0.0074 -0.1786 1.0139 -0.0036
0 2 13 0.3573 0.0083 2.0439 13.0144 0.0095 -0.0114 -1.0035
10 14 0 0.0838 10.0026 13.9711 -0.0181 -0.6815 -0.7082 -0.0681
-10 -14 0 0.0807 -10.0026 -13.9711 0.0181 0.6815 0.7082 0.0681
11 8 -1 0.0869 11.0014 7.9683 -1.0177 -0.5049 -0.8403 0.0231
0 2 13 0.3704 0.0083 2.0439 13.0144 0.0095 -0.0114 -1.0035
8 -4 -9 0.0753 7.9947 -4.0469 -9.0181 -0.0837 -0.6771 0.6799
-2 0 13 0.3563 -1.9921 0.0492 13.0177 0.1187 0.1371 -0.9922
-2 28 -1 0.0706 -1.9974 27.9878 -1.0117 -0.9131 0.4078 0.0022
-11 -8 0 0.0837 -11.0020 -7.9717 0.0166 0.4990 0.8425 0.0537
0 2 13 0.3756 0.0083 2.0439 13.0144 0.0095 -0.0114 -1.0035
11 9 0 0.0870 11.0021 8.9713 -0.0170 -0.5328 -0.8339 -0.0565
-4 2 12 0.2923 -3.9927 2.0493 12.0179 0.0864 0.3221 -0.9156
-8 21 -1 0.1033 -7.9988 21.0044 -1.0015 -0.5516 0.8447 0.0390
1 2 13 0.3800 1.0084 2.0416 13.0132 -0.0113 -0.0942 -1.0063
-2 2 13 0.4098 -1.9919 2.0483 13.0168 0.0509 0.1542 -0.9980
1 -2 -13 0.3725 0.9918 -2.0461 -13.0156 -0.0302 -0.0714 1.0007
-12 0 0 0.0755 -11.9941 0.0067 0.0043 0.2491 0.9931 0.0343
0 -2 -13 0.3575 0.0017 -1.9984 -12.9956 -0.0111 0.0109 1.0019
-11 -8 2 0.0805 -10.9949 -7.9892 2.0035 0.5115 0.8374 -0.0986
-8 -21 0 0.0757 -7.9961 -20.9832 0.0034 0.8773 0.4820 0.0837
1 0 -13 0.3602 1.0012 -0.0001 -12.9960 -0.0996 -0.0547 0.9933
4 27 0 0.0677 3.9981 26.9819 -0.0021 -0.9975 -0.0995 -0.0896
0 0 13 0.3656 -0.0017 -0.0005 12.9957 0.0788 -0.0281 -0.9961
-1 28 0 0.0378 -0.9995 27.9841 -0.0003 -0.9276 0.3229 -0.0782
1 28 0 0.0510 0.9996 27.9830 -0.0010 -0.9691 0.1574 -0.0839
-1 2 13 0.3570 -1.0012 1.9989 12.9960 0.0319 0.0718 -0.9991

