data_2012125
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  926
_journal_page_last  928
_publ_section_title
;
5,6-Diphenyl[1,3]dithiolo[4,5-b]dithiine-2-thione
;
loop_
_publ_author_name
  'Kaynak, F. Bet\"ul'
  '\"Ozbey, S\"uheyla'
  '\"Ozt\"urk, Turan'
  'Erta\,s, Erdal'
_chemical_formula_moiety  'C17 H10 S5 '
_chemical_formula_sum  'C17 H10 S5 '
_chemical_formula_weight  374.55
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x+1/2,y+1/2,-z+1/2'
  '-x,-y,-z'
  'x-1/2,-y-1/2,z-1/2'
_cell_length_a  12.343(2)
_cell_length_b  5.2730(10)
_cell_length_c  26.029(7)
_cell_angle_alpha  90.0
_cell_angle_beta  101.54(2)
_cell_angle_gamma  90.0
_cell_volume  1659.8(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.499
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
  S1  .43280(11)  -.4350(3)  .05940(5)  .0802(5) Ueq . . S
  S2  .61201(8)  -.0864(3)  .04250(4)  .0600(4) Ueq . . S
  S3  .58966(9)  -.2000(3)  .14854(4)  .0630(4) Ueq . . S
  S4  .79573(9)  .2950(3)  .07882(5)  .0636(4) Ueq . . S
  S5  .77336(9)  .1645(3)  .19547(4)  .0647(4) Ueq . . S
  C1  .5382(3)  -.2495(10)  .08195(17)  .0584(12) Ueq . . C
  C2  .6966(3)  .0834(10)  .09214(16)  .0538(11) Ueq . . C
  C3  .6857(3)  .0294(10)  .14119(17)  .0553(11) Ueq . . C
  C4  .9024(3)  .1401(9)  .17555(15)  .0487(10) Ueq . . C
  C5  .9136(3)  .1884(9)  .12645(15)  .0486(10) Ueq . . C
  C6 1.0150(3)  .1574(9)  .10448(14)  .0475(10) Ueq . . C
  C7 1.0860(4)  -.0418(10)  .11800(17)  .0611(12) Ueq . . C
  C8 1.1812(4)  -.0653(12)  .0973(2)  .0706(14) Ueq . . C
  C9 1.2037(4)  .1098(13)  .0621(2)  .0749(16) Ueq . . C
  C10 1.1350(4)  .3135(13)  .0487(2)  .0767(16) Ueq . . C
  C11 1.0415(4)  .3368(11)  .06967(18)  .0637(13) Ueq . . C
  C12  .9951(3)  .0756(9)  .22075(15)  .0467(9) Ueq . . C
  C13 1.0860(4)  .2310(9)  .23258(17)  .0530(11) Ueq . . C
  C14 1.1696(4)  .1774(10)  .27600(17)  .0606(12) Ueq . . C
  C15 1.1602(4)  -.0326(10)  .30618(16)  .0592(12) Ueq . . C
  C16 1.0703(4)  -.1879(10)  .29423(18)  .0639(12) Ueq . . C
  C17  .9858(4)  -.1352(9)  .25161(16)  .0542(11) Ueq . . C
  H7 1.0705  -.1634  .1414  .079(17) Uiso . . H
  H8 1.2294  -.1999  .1073  .11(2) Uiso . . H
  H9 1.2657  .0906  .0473  .12(2) Uiso . . H
  H10 1.1514  .4354  .0256  .072(15) Uiso . . H
  H11  .9950  .4752  .0604  .11(2) Uiso . . H
  H13 1.0920  .3716  .2117  .072(16) Uiso . . H
  H14 1.2310  .2828  .2844  .068(14) Uiso . . H
  H15 1.2158  -.0690  .3350  .053(12) Uiso . . H
  H16 1.0654  -.3301  .3148  .081(17) Uiso . . H
  H17  .9240  -.2397  .2438  .051(12) Uiso . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
  S1  .0606(7)  .1022(12)  .0803(9)  -.0208(8)  .0202(6)  -.0261(8) S
  S2  .0391(5)  .0896(10)  .0490(6)  .0020(6)  .0033(4)  -.0049(5) S
  S3  .0479(6)  .0892(10)  .0542(6)  -.0004(6)  .0158(4)  -.0060(6) S
  S4  .0443(5)  .0792(9)  .0621(7)  .0223(6)  -.0020(4)  -.0021(6) S
  S5  .0460(5)  .0985(11)  .0500(6)  -.0153(6)  .0106(4)  -.0007(6) S
  C1  .043(2)  .076(3)  .058(2)  -.007(2)  .0138(18)  .000(2) C
  C2  .0338(18)  .075(3)  .050(2)  .003(2)  .0032(15)  -.001(2) C
  C3  .0389(19)  .071(3)  .056(2)  -.003(2)  .0108(16)  .001(2) C
  C4  .042(2)  .057(3)  .047(2)  -.0043(19)  .0076(15)  -.0032(19) C
  C5  .0424(19)  .055(3)  .047(2)  -.004(2)  .0072(16)  -.0078(19) C
  C6  .044(2)  .057(3)  .0383(19)  -.0001(18)  -.0001(15)  -.0078(19) C
  C7  .070(3)  .068(3)  .051(2)  .007(2)  .025(2)  .007(3) C
  C8  .068(3)  .083(4)  .064(3)  .005(3)  .021(2)  .017(3) C
  C9  .057(3)  .111(5)  .061(3)  .002(3)  .022(2)  -.008(3) C
  C10  .063(3)  .107(5)  .062(3)  .019(3)  .017(2)  -.020(3) C
  C11  .052(2)  .078(4)  .058(3)  .022(2)  .0042(19)  -.004(3) C
  C12  .046(2)  .055(3)  .0406(19)  -.0065(18)  .0103(15)  .0012(19) C
  C13  .054(2)  .053(3)  .049(2)  -.003(2)  .0013(17)  -.007(2) C
  C14  .054(2)  .067(3)  .055(2)  -.004(2)  -.0027(19)  -.015(2) C
  C15  .061(3)  .070(3)  .041(2)  .000(2)  -.0067(18)  .005(2) C
  C16  .078(3)  .062(3)  .052(2)  .007(2)  .015(2)  .000(3) C
  C17  .054(2)  .057(3)  .052(2)  .000(2)  .0122(18)  -.010(2) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 S1 . . 1.639(5) yes
  C1 S2 . . 1.732(5) yes
  C1 S3 . . 1.742(5) yes
  C2 C3 . . 1.341(6) yes
  C2 S2 . . 1.739(4) yes
  C2 S4 . . 1.741(5) yes
  C3 S3 . . 1.731(5) yes
  C3 S5 . . 1.750(5) yes
  C4 C5 . . 1.337(6) yes
  C4 C12 . . 1.507(5) no
  C4 S5 . . 1.776(4) yes
  C5 C6 . . 1.485(6) no
  C5 S4 . . 1.802(4) yes
  C6 C7 . . 1.369(6) no
  C6 C11 . . 1.393(6) no
  C7 C8 . . 1.393(6) no
  C7 H7 . .  .9300 no
  C8 C9 . . 1.367(8) no
  C8 H8 . .  .9300 no
  C9 C10 . . 1.369(8) no
  C9 H9 . .  .9300 no
  C10 C11 . . 1.378(7) no
  C10 H10 . .  .9300 no
  C11 H11 . .  .9300 no
  C12 C13 . . 1.375(6) no
  C12 C17 . . 1.389(6) no
  C13 C14 . . 1.398(6) no
  C13 H13 . .  .9300 no
  C14 C15 . . 1.376(7) no
  C14 H14 . .  .9300 no
  C15 C16 . . 1.365(7) no
  C15 H15 . .  .9300 no
  C16 C17 . . 1.390(6) no
  C16 H16 . .  .9300 no
  C17 H17 . .  .9300 no