#------------------------------------------------------------------------------ #$Date: 2015-09-26 08:23:45 +0100 (Sat, 26 Sep 2015) $ #$Revision: 158419 $ #$URL: svn://www.crystallography.net/cod/cif/1/53/25/1532509.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1532509 loop_ _publ_author_name 'Debnath, Sashi' 'Bedi, Anjan' 'Zade, Sanjio S.' _publ_section_title ; Thienopentathiepine: sulfur containing fused heterocycle for conjugated systems and their electrochemical polymerization ; _journal_name_full 'Polym. Chem.' _journal_paper_doi 10.1039/C5PY01133G _journal_year 2015 _chemical_formula_moiety 'C12 H6 S6 Se2' _chemical_formula_sum 'C12 H6 S6 Se2' _chemical_formula_weight 500.45 _chemical_name_systematic ; ? ; _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2015-02-13 _audit_creation_method ; Olex2 1.2-ac2 (compiled 2012.03.27 svn.r2268, GUI svn.r4156) ; _audit_update_record ; 2015-02-17 deposited with the CCDC. 2015-09-24 downloaded from the CCDC. ; _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 16.5074(3) _cell_length_b 8.21747(13) _cell_length_c 23.5969(4) _cell_measurement_reflns_used 16105 _cell_measurement_temperature 295.16(10) _cell_measurement_theta_max 66.2240 _cell_measurement_theta_min 3.7270 _cell_volume 3200.90(9) _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 ; _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 ; 1 omega 5.00 94.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 26.9359 57.0000 -30.0000 89 2 omega 101.00 127.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 111.0000 -60.0000 26 3 omega 102.00 143.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 111.0000 -30.0000 41 4 omega 136.00 178.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 138.0000 -60.0000 42 5 omega 134.00 170.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 54.0000 -90.0000 36 6 omega 132.00 157.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 21.0000 0.0000 25 7 omega 116.00 142.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 32.0000 -30.0000 26 8 omega 100.00 149.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 111.0000 -90.0000 49 9 omega 90.00 116.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 138.0000 -60.0000 26 10 omega 74.00 143.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 61.0000 -90.0000 69 11 omega 73.00 99.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 32.0000 -30.0000 26 12 omega 68.00 114.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 54.0000 -90.0000 46 13 omega 56.00 101.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -21.0000 -180.0000 45 14 omega 70.00 142.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -65.0000 -120.0000 72 15 omega 100.00 132.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -89.0000 -30.0000 32 16 omega 91.00 142.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -77.0000 30.0000 51 17 omega 152.00 177.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -11.0000 90.0000 25 18 omega 118.00 163.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 104.0000 90.0000 45 19 omega 140.00 171.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 138.0000 120.0000 31 20 omega 123.00 149.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 138.0000 150.0000 26 21 omega 87.00 113.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 138.0000 150.0000 26 22 omega 47.00 146.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 45.0000 30.0000 99 23 omega 71.00 105.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -54.0000 30.0000 34 24 omega 91.00 119.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -77.0000 60.0000 28 25 omega 92.00 156.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -89.0000 90.0000 64 26 omega 95.00 120.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -125.0000 24.0180 25 27 omega 86.00 115.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 -111.0000 120.0000 29 28 omega 69.00 94.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -43.0000 60.0000 25 29 omega 57.00 82.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -89.0000 -30.0000 25 30 omega 71.00 97.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -65.0000 -30.0000 26 31 omega 79.00 105.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -74.0000 -106.3981 26 32 omega 74.00 100.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -89.0000 -150.0000 26 33 omega 72.00 103.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -104.0000 -150.0000 31 34 omega 70.00 96.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -77.0000 -150.0000 26 35 omega 57.00 90.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -38.0000 -136.7451 33 36 omega 56.00 103.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -95.0000 -99.8572 47 37 omega 53.00 79.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -43.0000 -90.0000 26 38 omega 42.00 68.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -74.0000 -106.3981 26 39 omega 47.00 110.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -104.0000 -120.0000 63 40 omega 33.00 90.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 -30.0000 -30.0000 57 41 omega 44.00 80.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 26.9359 -99.0000 0.0000 36 42 omega 35.00 102.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 -111.0000 90.0000 67 43 omega 42.00 109.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -104.0000 90.0000 67 44 omega 39.00 91.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -32.0000 120.0000 52 45 omega 55.00 80.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 45.0000 120.0000 25 46 omega 33.00 78.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 26.9359 57.0000 90.0000 45 47 omega 48.00 143.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 61.0000 -30.0000 95 48 omega 45.00 95.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 11.0000 -180.0000 50 49 omega 37.00 63.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 61.0000 -90.0000 26 50 omega 27.00 171.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -14.0000 -106.6930 144 51 omega 34.00 100.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -104.0000 30.0000 66 52 omega 29.00 61.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -89.0000 90.0000 32 53 omega 33.00 74.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -32.0000 60.0000 41 54 omega 34.00 77.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -43.0000 120.0000 43 55 omega 32.00 58.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -43.0000 60.0000 26 56 omega 24.00 128.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -11.0000 90.0000 104 57 omega 29.00 90.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -32.0000 -30.0000 61 58 omega 33.00 107.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -54.0000 -150.0000 74 59 omega 30.00 79.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -35.0000 -171.9333 49 60 omega 27.00 63.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -104.0000 -150.0000 36 61 omega -9.00 109.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 -77.0000 -90.0000 118 62 omega 24.00 50.00 1.0000 9.4700 omega____ theta____ kappa____ phi______ frames - 108.0000 -21.0000 30.0000 26 63 omega 33.00 58.00 1.0000 1.5300 omega____ theta____ kappa____ phi______ frames - 67.4680 -111.0000 120.0000 25 64 omega 20.00 72.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 26.9359 57.0000 150.0000 52 65 omega -11.00 21.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 26.9359 57.0000 90.0000 32 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 '\w 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_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_source 'sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _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_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 _refine_diff_density_max 1.071 _refine_diff_density_min -0.935 _refine_diff_density_rms 0.273 _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_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0577 _refine_ls_R_factor_gt 0.0487 _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/[\s^2^(Fo^2^)+(0.0913P)^2^+1.7367P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1279 _refine_ls_wR_factor_ref 0.1356 _reflns_number_gt 2623 _reflns_number_total 2789 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c5py01133g2.cif _cod_data_source_block selenoc4s6 _cod_original_cell_volume 3200.90(8) _cod_database_code 1532509 _chemical_oxdiff_formula 'C12 H6 S6 Se2' _reflns_odcompleteness_completeness 98.23 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 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' 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 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 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 0.0567(3) 0.0510(3) 0.0497(3) 0.00285(16) 0.01365(17) -0.00124(16) Se1 0.0618(3) 0.0729(4) 0.0340(3) 0.00250(17) 0.00356(16) 0.0036(2) S6 0.0396(5) 0.0466(5) 0.0556(6) 0.0013(4) -0.0060(4) -0.0077(3) S3 0.0490(6) 0.0614(6) 0.0566(6) 0.0081(4) -0.0144(4) 0.0027(4) S1 0.0359(4) 0.0457(5) 0.0328(4) 0.0000(3) -0.0057(3) -0.0033(3) S4 0.0382(5) 0.0677(6) 0.0625(6) -0.0052(5) -0.0116(4) 0.0061(4) S2 0.0404(5) 0.0677(6) 0.0353(5) -0.0124(4) -0.0075(3) 0.0027(4) S5 0.0389(5) 0.0704(7) 0.0585(6) -0.0083(5) 0.0023(4) 0.0085(4) C9 0.0382(16) 0.0409(16) 0.0339(18) 0.0011(13) 0.0002(12) 0.0073(13) C5 0.0351(14) 0.0351(15) 0.0349(17) -0.0009(12) -0.0008(12) 0.0009(12) C12 0.061(2) 0.065(3) 0.057(3) 0.012(2) 0.0234(19) 0.004(2) C8 0.0345(14) 0.0370(16) 0.0325(16) -0.0018(12) -0.0042(12) 0.0040(12) C6 0.0323(15) 0.0356(16) 0.0424(18) -0.0042(13) -0.0027(12) 0.0001(12) C4 0.0432(17) 0.0364(16) 0.0382(17) 0.0009(12) 0.0029(13) 0.0067(13) C10 0.0432(18) 0.053(2) 0.049(2) 0.0012(16) -0.0023(15) -0.0013(16) C11 0.047(2) 0.056(2) 0.071(3) 0.0087(19) 0.012(2) -0.0001(17) C3 0.054(2) 0.060(2) 0.0383(19) 0.0051(16) -0.0038(16) 0.0058(17) C1 0.080(3) 0.067(3) 0.039(2) 0.0087(18) 0.0126(19) 0.018(2) C7 0.0329(15) 0.0385(16) 0.0386(17) -0.0042(12) -0.0054(12) 0.0047(12) C2 0.077(3) 0.070(3) 0.036(2) 0.0011(18) -0.0087(18) 0.013(2) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle 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) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance 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)