# Electronic Supplementary Material (ESI) for ChemComm.
# 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_ssz_ab_dise
_audit_creation_date             2014-07-03
_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 Se4'
_chemical_formula_sum            'C16 H10 Se4'
_chemical_formula_weight         518.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H10 Se4'
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   9.5965(5)
_cell_length_b                   13.4527(7)
_cell_length_c                   5.8626(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.639(5)
_cell_angle_gamma                90.00
_cell_volume                     756.54(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1609
_cell_measurement_temperature    109.16(10)
_cell_measurement_theta_max      65.9160
_cell_measurement_theta_min      3.3070
_exptl_absorpt_coefficient_mu    11.485
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.2343
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.1205
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2420
_diffrn_reflns_theta_full        66.19
_diffrn_reflns_theta_max         66.19
_diffrn_reflns_theta_min         5.66
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.16(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9928
_diffrn_measured_fraction_theta_max 0.9928
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       67.3430  -45.0000  -60.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega   74.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   83.00  143.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega   74.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega   31.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
  6 omega   31.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -43.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega   28.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       67.3430   45.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   91.00  147.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       67.3430   45.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega  116.00  147.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       67.3430  111.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega  123.00  162.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 12 omega  101.00  165.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
 13 omega   96.00  164.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000 -150.0000 68

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  148.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
 15 omega   58.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6859  178.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 16 omega   28.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6859   38.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 17 omega   29.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
 18 omega   25.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
 19 omega  -23.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6859   38.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 20 omega   71.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6859  178.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   32.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       67.3430   77.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
 22 omega  102.00  136.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 23 omega  148.00  173.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega  107.00  136.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 25 omega   96.00  143.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       67.3430  178.0000  150.0000 47
;
_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      -0.1031628000
_diffrn_orient_matrix_UB_12      0.0771644000
_diffrn_orient_matrix_UB_13      -0.1011580000
_diffrn_orient_matrix_UB_21      -0.1080664000
_diffrn_orient_matrix_UB_22      -0.0828259000
_diffrn_orient_matrix_UB_23      -0.0444156000
_diffrn_orient_matrix_UB_31      -0.0589056000
_diffrn_orient_matrix_UB_32      0.0172577000
_diffrn_orient_matrix_UB_33      0.2385697000
_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                1229
_reflns_number_total             1316
_reflns_odcompleteness_completeness 97.95
_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    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      0.885
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1101
_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
Se2 Se 0.53895(5) 0.65650(4) 0.65734(8) 0.0512(2) Uani 1 1 d . . .
Se1 Se 0.72411(5) 0.63248(3) 0.41061(9) 0.0522(2) Uani 1 1 d . . .
C5 C 0.8922(4) 0.4326(3) 0.2336(7) 0.0479(9) Uani 1 1 d . . .
H5 H 0.9298 0.4585 0.3690 0.057 Uiso 1 1 calc R . .
C7 C 0.6605(4) 0.5014(3) 0.3343(6) 0.0393(8) Uani 1 1 d . . .
C8 C 0.5404(4) 0.4717(3) 0.4221(6) 0.0391(7) Uani 1 1 d . . .
C4 C 0.9762(5) 0.3815(3) 0.0864(8) 0.0554(11) Uani 1 1 d . . .
H4 H 1.0705 0.3737 0.1226 0.066 Uiso 1 1 calc R . .
C6 C 0.7500(3) 0.4454(3) 0.1785(6) 0.0390(7) Uani 1 1 d . . .
C3 C 0.9216(5) 0.3422(3) -0.1126(8) 0.0557(11) Uani 1 1 d . . .
H3 H 0.9789 0.3075 -0.2101 0.067 Uiso 1 1 calc R . .
C1 C 0.6973(4) 0.4054(4) -0.0245(7) 0.0498(10) Uani 1 1 d . . .
H1 H 0.6035 0.4134 -0.0641 0.060 Uiso 1 1 calc R . .
C2 C 0.7831(5) 0.3539(4) -0.1683(8) 0.0570(11) Uani 1 1 d . . .
H2 H 0.7466 0.3271 -0.3035 0.068 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se2 0.0614(4) 0.0356(3) 0.0574(4) -0.01208(18) 0.0139(2) -0.00584(17)
Se1 0.0549(3) 0.0392(3) 0.0632(4) -0.00701(19) 0.0129(2) -0.00789(17)
C5 0.0477(18) 0.047(2) 0.049(2) -0.0021(18) 0.0014(15) -0.0031(17)
C7 0.0476(17) 0.0328(19) 0.0375(17) 0.0012(15) 0.0024(14) 0.0005(14)
C8 0.0483(17) 0.0301(18) 0.0389(17) -0.0023(14) -0.0006(14) -0.0014(15)
C4 0.051(2) 0.047(2) 0.069(3) 0.005(2) 0.0152(19) 0.0027(19)
C6 0.0478(17) 0.0308(18) 0.0388(17) 0.0027(15) 0.0060(13) 0.0006(14)
C3 0.065(2) 0.042(2) 0.062(3) -0.001(2) 0.029(2) -0.0015(19)
C1 0.0520(19) 0.058(3) 0.0398(19) -0.0042(18) 0.0023(16) 0.0034(19)
C2 0.071(3) 0.057(3) 0.043(2) -0.0064(19) 0.0104(19) -0.007(2)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se2 Se1 2.3454(6) . ?
Se2 C8 1.937(4) 3_666 ?
Se1 C7 1.915(4) . ?
C5 C4 1.381(6) . ?
C5 C6 1.404(5) . ?
C7 C8 1.337(5) . ?
C7 C6 1.477(5) . ?
C8 Se2 1.937(4) 3_666 ?
C8 C8 1.434(7) 3_666 ?
C4 C3 1.371(7) . ?
C6 C1 1.388(5) . ?
C3 C2 1.369(7) . ?
C1 C2 1.381(7) . ?

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 Se2 Se1 91.64(11) 3_666 . ?
C7 Se1 Se2 91.66(11) . . ?
C4 C5 C6 119.9(4) . . ?
C8 C7 Se1 117.3(3) . . ?
C8 C7 C6 127.5(4) . . ?
C6 C7 Se1 115.3(2) . . ?
C7 C8 Se2 120.7(3) . 3_666 ?
C7 C8 C8 125.1(4) . 3_666 ?
C8 C8 Se2 114.2(3) 3_666 3_666 ?
C3 C4 C5 120.5(4) . . ?
C5 C6 C7 119.9(3) . . ?
C1 C6 C5 118.5(4) . . ?
C1 C6 C7 121.6(3) . . ?
C2 C3 C4 120.2(4) . . ?
C2 C1 C6 120.6(4) . . ?
C3 C2 C1 120.2(5) . . ?

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
0 1 4 0.0623 -0.0000 1.0000 4.0000 -0.3275 -0.2605 0.9715
-2 -1 -4 0.1480 -2.0000 -1.0000 -4.0000 0.5338 0.4766 -0.8537
6 0 0 0.0713 6.0000 -0.0000 0.0000 -0.6190 -0.6484 -0.3534
-6 0 0 0.1087 -6.0000 0.0000 -0.0000 0.6190 0.6484 0.3534
1 -5 -3 0.1389 1.0000 -5.0000 -3.0000 -0.1855 0.4393 -0.8609
-2 4 3 0.1011 -2.0000 4.0000 3.0000 0.2115 -0.2484 0.9026
2 8 0 0.0295 2.0000 8.0000 0.0000 0.4110 -0.8787 0.0203
-2 -8 1 0.0538 -2.0000 -8.0000 1.0000 -0.5121 0.8343 0.2183
4 -1 -3 0.1410 4.0000 -1.0000 -3.0000 -0.1863 -0.2162 -0.9686

_database_code_depnum_ccdc_archive 'CCDC 1011954'
#######################################################################
#
#                 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_ssz_ab_thdise

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H6 S2 Se4'
_chemical_formula_sum            'C12 H6 S2 Se4'
_chemical_formula_weight         530.15

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   24.5589(15)
_cell_length_b                   11.0932(5)
_cell_length_c                   5.5670(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.535(4)
_cell_angle_gamma                90.00
_cell_volume                     1515.16(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1040
_cell_measurement_theta_min      2.0110
_cell_measurement_theta_max      26.1260

_exptl_crystal_description       flake
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    9.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_T_max  0.452
_exptl_absorpt_process_details   'SADABS, Bruker-2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1339
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1339
_reflns_number_gt                1082
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0791P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1339
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
Se1 Se 0.26469(3) 0.39369(6) 0.20838(12) 0.0334(3) Uani 1 1 d . . .
Se2 Se 0.34639(3) 0.38838(6) 0.43688(13) 0.0370(3) Uani 1 1 d . . .
S1 S 0.34897(9) 0.11387(16) 1.0290(3) 0.0456(5) Uani 1 1 d . . .
C1 C 0.2678(3) 0.2246(6) 0.5901(10) 0.0300(14) Uani 1 1 d . . .
C2 C 0.3210(3) 0.2565(5) 0.6290(11) 0.0295(14) Uani 1 1 d . . .
C3 C 0.3618(3) 0.2099(6) 0.7955(12) 0.0361(16) Uani 1 1 d . . .
C6 C 0.4140(4) 0.1076(6) 1.1265(14) 0.051(2) Uani 1 1 d . . .
H6 H 0.4266 0.0631 1.2592 0.061 Uiso 1 1 calc R . .
C4 C 0.4186(3) 0.2361(7) 0.7969(14) 0.056(2) Uani 1 1 d . . .
H4 H 0.4352 0.2860 0.6874 0.067 Uiso 1 1 calc R . .
C5 C 0.4463(3) 0.1748(8) 0.9899(15) 0.064(2) Uani 1 1 d . . .
H5 H 0.4837 0.1806 1.0198 0.077 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se1 0.0371(5) 0.0360(5) 0.0273(4) 0.0058(2) 0.0046(3) -0.0030(3)
Se2 0.0350(5) 0.0390(5) 0.0374(5) 0.0046(3) 0.0053(3) -0.0040(3)
S1 0.0452(12) 0.0531(12) 0.0385(11) 0.0102(8) -0.0001(9) -0.0002(8)
C1 0.038(4) 0.034(3) 0.019(3) 0.003(2) 0.008(3) -0.001(3)
C2 0.031(4) 0.033(3) 0.025(3) -0.001(3) 0.006(3) -0.003(3)
C3 0.045(4) 0.033(3) 0.030(3) 0.001(3) 0.000(3) 0.008(3)
C6 0.051(5) 0.062(5) 0.039(4) 0.005(3) -0.010(4) -0.004(4)
C4 0.032(4) 0.083(6) 0.052(5) 0.032(4) -0.012(3) -0.017(4)
C5 0.033(4) 0.095(7) 0.062(5) 0.023(5) -0.013(4) -0.013(5)

_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
Se1 C1 1.923(6) 7_556 ?
Se1 Se2 2.3283(11) . ?
Se2 C2 1.932(6) . ?
S1 C6 1.666(8) . ?
S1 C3 1.720(7) . ?
C1 C2 1.361(10) . ?
C1 C1 1.417(12) 7_556 ?
C1 Se1 1.923(6) 7_556 ?
C2 C3 1.431(9) . ?
C3 C4 1.427(10) . ?
C6 C5 1.347(11) . ?
C4 C5 1.418(10) . ?

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 Se1 Se2 91.9(2) 7_556 . ?
C2 Se2 Se1 91.7(2) . . ?
C6 S1 C3 93.9(4) . . ?
C2 C1 C1 124.5(8) . 7_556 ?
C2 C1 Se1 120.3(5) . 7_556 ?
C1 C1 Se1 115.2(7) 7_556 7_556 ?
C1 C2 C3 130.4(7) . . ?
C1 C2 Se2 116.1(5) . . ?
C3 C2 Se2 113.5(5) . . ?
C4 C3 C2 126.0(6) . . ?
C4 C3 S1 109.5(5) . . ?
C2 C3 S1 124.5(6) . . ?
C5 C6 S1 111.8(6) . . ?
C5 C4 C3 110.0(7) . . ?
C6 C5 C4 114.8(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.787
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.236
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_database_code_depnum_ccdc_archive 'CCDC 1011956'
#######################################################################
#
#                 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_ssz_ab_ohexdise
_audit_creation_date             2014-06-16
_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         'C28 H34 O2 Se4'
_chemical_formula_sum            'C28 H34 O2 Se4'
_chemical_formula_weight         718.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H34Se4O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.1478(13)
_cell_length_b                   5.4977(4)
_cell_length_c                   14.5628(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.282(7)
_cell_angle_gamma                90.00
_cell_volume                     1451.79(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1795
_cell_measurement_temperature    140.82(10)
_cell_measurement_theta_max      27.8290
_cell_measurement_theta_min      2.2480
_exptl_absorpt_coefficient_mu    5.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11248
_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            red
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5218
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.25
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.82(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   19.00   95.00   1.0000   33.8400
omega____ theta____ kappa____ phi______ frames
    -       27.5074   38.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   31.00   1.0000   33.8400
omega____ theta____ kappa____ phi______ frames
    -       27.5074   57.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega   83.00  120.00   1.0000   33.8400
omega____ theta____ kappa____ phi______ frames
    -       27.5074  178.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega    3.00  107.00   1.0000   33.8400
omega____ theta____ kappa____ phi______ frames
    -       27.5074   38.0000  150.0000 104
;
_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      -0.0304171000
_diffrn_orient_matrix_UB_12      0.0012514000
_diffrn_orient_matrix_UB_13      -0.0323254000
_diffrn_orient_matrix_UB_21      0.0246592000
_diffrn_orient_matrix_UB_22      0.0038062000
_diffrn_orient_matrix_UB_23      -0.0363998000
_diffrn_orient_matrix_UB_31      0.0004364000
_diffrn_orient_matrix_UB_32      -0.1289528000
_diffrn_orient_matrix_UB_33      -0.0013960000
_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                1882
_reflns_number_total             3152
_reflns_odcompleteness_completeness 99.82
_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         0.647
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      0.975
_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)+(0.0357P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1051
_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
Se0A Se 0.88364(3) 0.14021(9) 0.61478(3) 0.0644(2) Uani 1 1 d . . .
Se1A Se 0.98222(3) -0.12416(9) 0.64969(3) 0.05962(19) Uani 1 1 d . . .
O0AA O 0.72453(17) 0.7075(6) 0.2496(2) 0.0674(9) Uani 1 1 d . . .
C1AA C 1.0223(2) -0.0763(7) 0.5305(3) 0.0441(10) Uani 1 1 d . . .
C2AA C 0.7738(3) 0.5987(8) 0.3088(3) 0.0490(11) Uani 1 1 d . . .
C3AA C 0.8661(2) 0.3349(7) 0.4318(3) 0.0448(11) Uani 1 1 d . . .
C4AA C 0.9155(3) 0.1850(7) 0.4919(3) 0.0470(11) Uani 1 1 d . . .
C5AA C 0.7493(3) 0.8979(8) 0.1912(3) 0.0645(14) Uani 1 1 d . . .
H5AA H 0.7914 0.8437 0.1576 0.077 Uiso 1 1 calc R . .
H5AB H 0.7639 1.0391 0.2276 0.077 Uiso 1 1 calc R . .
C6AA C 0.8472(3) 0.6691(7) 0.3240(3) 0.0513(12) Uani 1 1 d . . .
H6AA H 0.8658 0.8032 0.2936 0.062 Uiso 1 1 calc R . .
C7AA C 0.7466(3) 0.4006(8) 0.3575(3) 0.0580(12) Uani 1 1 d . . .
H7AA H 0.6974 0.3560 0.3491 0.070 Uiso 1 1 calc R . .
C8AA C 0.6020(3) 0.8057(9) -0.0063(4) 0.0767(16) Uani 1 1 d . . .
H8AA H 0.5585 0.8176 0.0300 0.092 Uiso 1 1 calc R . .
H8AB H 0.6085 0.9611 -0.0365 0.092 Uiso 1 1 calc R . .
C9AA C 0.8923(2) 0.5363(7) 0.3852(3) 0.0493(11) Uani 1 1 d . . .
H9AA H 0.9412 0.5834 0.3951 0.059 Uiso 1 1 calc R . .
C0BA C 0.6859(3) 0.9610(8) 0.1255(3) 0.0701(15) Uani 1 1 d . . .
H0BA H 0.6979 1.1074 0.0921 0.084 Uiso 1 1 calc R . .
H0BB H 0.6425 0.9946 0.1603 0.084 Uiso 1 1 calc R . .
C1BA C 0.7917(3) 0.2716(8) 0.4176(3) 0.0557(12) Uani 1 1 d . . .
H1BA H 0.7727 0.1405 0.4493 0.067 Uiso 1 1 calc R . .
C2BA C 0.6684(3) 0.7580(9) 0.0574(4) 0.0737(16) Uani 1 1 d . . .
H2BA H 0.7110 0.7318 0.0206 0.088 Uiso 1 1 calc R . .
H2BB H 0.6599 0.6094 0.0914 0.088 Uiso 1 1 calc R . .
C3BA C 0.5892(3) 0.6122(10) -0.0786(4) 0.098(2) Uani 1 1 d . . .
H3BA H 0.6339 0.5933 -0.1124 0.118 Uiso 1 1 calc R . .
H3BB H 0.5798 0.4587 -0.0484 0.118 Uiso 1 1 calc R . .
C C 0.5267(4) 0.6656(14) -0.1450(5) 0.145(3) Uani 1 1 d . . .
HA H 0.5227 0.5381 -0.1900 0.217 Uiso 1 1 calc R . .
HB H 0.5354 0.8176 -0.1752 0.217 Uiso 1 1 calc R . .
HC H 0.4817 0.6756 -0.1127 0.217 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se0A 0.0695(4) 0.0746(4) 0.0508(3) 0.0096(3) 0.0228(3) 0.0158(3)
Se1A 0.0657(4) 0.0704(4) 0.0439(3) 0.0135(2) 0.0159(2) 0.0078(3)
O0AA 0.055(2) 0.082(2) 0.065(2) 0.0249(19) 0.0078(18) 0.0050(18)
C1AA 0.049(3) 0.048(3) 0.036(2) 0.0001(19) 0.0140(19) -0.006(2)
C2AA 0.053(3) 0.052(3) 0.043(3) 0.001(2) 0.009(2) 0.001(2)
C3AA 0.054(3) 0.039(2) 0.042(3) -0.002(2) 0.011(2) 0.002(2)
C4AA 0.058(3) 0.045(2) 0.038(2) 0.002(2) 0.013(2) -0.008(2)
C5AA 0.076(4) 0.053(3) 0.065(3) 0.010(3) 0.011(3) 0.007(3)
C6AA 0.062(3) 0.041(3) 0.052(3) 0.003(2) 0.015(2) -0.007(2)
C7AA 0.044(3) 0.074(3) 0.057(3) 0.006(3) 0.008(2) -0.012(3)
C8AA 0.082(4) 0.078(4) 0.070(4) 0.008(3) 0.003(3) 0.015(3)
C9AA 0.054(3) 0.040(2) 0.055(3) 0.001(2) 0.011(2) -0.003(2)
C0BA 0.082(4) 0.064(3) 0.064(3) 0.009(3) 0.002(3) 0.023(3)
C1BA 0.053(3) 0.054(3) 0.060(3) 0.009(2) 0.012(3) -0.009(3)
C2BA 0.084(4) 0.067(3) 0.070(4) 0.010(3) 0.001(3) 0.019(3)
C3BA 0.099(5) 0.115(5) 0.079(4) -0.005(4) -0.001(4) 0.009(4)
C 0.150(8) 0.181(7) 0.100(6) -0.011(5) -0.033(6) 0.006(6)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se0A Se1A 2.3450(7) . ?
Se0A C4AA 1.919(4) . ?
Se1A C1AA 1.926(4) . ?
O0AA C2AA 1.356(5) . ?
O0AA C5AA 1.432(5) . ?
C1AA C1AA 1.447(8) 3_756 ?
C1AA C4AA 1.329(6) 3_756 ?
C2AA C6AA 1.397(6) . ?
C2AA C7AA 1.400(5) . ?
C3AA C4AA 1.479(6) . ?
C3AA C9AA 1.393(5) . ?
C3AA C1BA 1.400(6) . ?
C4AA C1AA 1.329(6) 3_756 ?
C5AA C0BA 1.508(6) . ?
C6AA C9AA 1.392(6) . ?
C7AA C1BA 1.372(6) . ?
C8AA C2BA 1.515(6) . ?
C8AA C3BA 1.508(7) . ?
C0BA C2BA 1.518(6) . ?
C3BA C 1.491(7) . ?

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
C4AA Se0A Se1A 91.50(14) . . ?
C1AA Se1A Se0A 91.85(12) . . ?
C2AA O0AA C5AA 119.0(4) . . ?
C1AA C1AA Se1A 114.2(4) 3_756 . ?
C4AA C1AA Se1A 121.0(3) 3_756 . ?
C4AA C1AA C1AA 124.7(5) 3_756 3_756 ?
O0AA C2AA C6AA 125.4(4) . . ?
O0AA C2AA C7AA 115.4(4) . . ?
C6AA C2AA C7AA 119.2(4) . . ?
C9AA C3AA C4AA 121.4(4) . . ?
C9AA C3AA C1BA 118.1(4) . . ?
C1BA C3AA C4AA 120.5(4) . . ?
C1AA C4AA Se0A 117.5(3) 3_756 . ?
C1AA C4AA C3AA 127.3(4) 3_756 . ?
C3AA C4AA Se0A 115.2(3) . . ?
O0AA C5AA C0BA 107.1(4) . . ?
C9AA C6AA C2AA 119.3(4) . . ?
C1BA C7AA C2AA 120.8(4) . . ?
C3BA C8AA C2BA 113.7(5) . . ?
C6AA C9AA C3AA 121.7(4) . . ?
C5AA C0BA C2BA 112.3(4) . . ?
C7AA C1BA C3AA 120.8(4) . . ?
C8AA C2BA C0BA 114.4(4) . . ?
C C3BA C8AA 113.9(5) . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_chemical_properties_physical    Heat-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1011963'
