#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007138.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_2007138
loop_
_publ_author_name
'Barrot, Mireia'
'Fabrias, Gemma'
'Camps, Francisco'
'Molins, Elies'
'Roig, Anna'
'Maniukiewicz, Waldemar'
_publ_section_title
;
1,5,8,12-Tetrathiaspiro[6.6]tridecane
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              533
_journal_page_last               534
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C9 H16 S4'
_chemical_formula_sum            'C9 H16 S4'
_chemical_formula_weight         252.47
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.240(10)
_cell_angle_beta                 79.200(10)
_cell_angle_gamma                85.350(10)
_cell_formula_units_Z            4
_cell_length_a                   10.4460(10)
_cell_length_b                   11.0450(10)
_cell_length_c                   11.3160(10)
_cell_measurement_temperature    294(2)
_cell_volume                     1155.02(18)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.452
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2007138
loop_
_symmetry_equiv_pos_as_xyz
'x,  y,  z'
'-x, -y, -z'
loop_
_atom_site_label
_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
S1 -.03753(4) .22740(4) -.37587(3) .03940(10) Uani 1.000
S5 -.22845(5) .00885(4) -.07067(4) .04980(10) Uani 1.000
S8 -.25574(3) .34483(3) -.23475(4) .03670(10) Uani 1.000
S12 -.01648(4) .42563(4) -.12045(4) .04380(10) Uani 1.000
C2 -.16787(17) .13320(16) -.38255(16) .0445(4) Uani 1.000
C3 -.15875(19) -.01908(16) -.31043(17) .0499(5) Uani 1.000
C4 -.1383(2) -.07427(15) -.16687(17) .0536(5) Uani 1.000
C6 -.11227(15) .13434(14) -.09753(13) .0387(4) Uani 1.000
C7 -.09769(11) .26140(12) -.22902(12) .0297(3) Uani 1.000
C9 -.21911(15) .52011(14) -.34287(15) .0423(4) Uani 1.000
C10 -.19619(15) .60391(14) -.27190(18) .0458(4) Uani 1.000
C11 -.06319(16) .59184(16) -.23211(19) .0486(5) Uani 1.000
C13 .01428(12) .34675(15) -.23295(15) .0382(4) Uani 1.000
S1' -.57085(3) -.29919(3) -.40011(3) .03470(10) Uani 1.000
S5' -.56380(3) -.54467(3) -.09804(3) .03530(10) Uani 1.000
S8' -.77926(3) -.17224(3) -.26346(3) .03520(10) Uani 1.000
S12' -.54142(4) -.12579(3) -.12889(4) .04100(10) Uani 1.000
C2' -.67354(14) -.42961(14) -.38741(14) .0387(4) Uani 1.000
C3' -.61943(16) -.57158(15) -.32124(15) .0426(4) Uani 1.000
C4' -.63653(16) -.63367(13) -.17066(15) .0411(4) Uani 1.000
C6' -.67341(12) -.40412(11) -.12419(12) .0296(3) Uani 1.000
C7' -.63105(11) -.27427(11) -.24967(11) .0268(3) Uani 1.000
C9' -.72192(16) -.00337(13) -.37439(14) .0427(4) Uani 1.000
C10' -.68861(18) .07826(14) -.30447(17) .0480(5) Uani 1.000
C11' -.56156(17) .04507(14) -.25095(17) .0475(4) Uani 1.000
C13' -.51218(12) -.20977(12) -.23618(13) .0331(3) Uani 1.000
H2A -.24970 .16130 -.34530 .0530 Uiso 1.000
H2B -.17070 .15730 -.47530 .0530 Uiso 1.000
H3A -.23830 -.05750 -.31210 .0600 Uiso 1.000
H3B -.08730 -.04920 -.35950 .0600 Uiso 1.000
H4A -.04620 -.06870 -.16650 .0640 Uiso 1.000
H4B -.16200 -.16870 -.12270 .0640 Uiso 1.000
H6A -.13540 .16200 -.02580 .0460 Uiso 1.000
H6B -.02750 .09160 -.08950 .0460 Uiso 1.000
H9A -.14200 .52520 -.40780 .0510 Uiso 1.000
H9B -.29080 .55930 -.39110 .0510 Uiso 1.000
H10A -.21030 .69760 -.32930 .0550 Uiso 1.000
H10B -.26160 .57930 -.19210 .0550 Uiso 1.000
H11A -.06080 .65180 -.19040 .0580 Uiso 1.000
H11B .00180 .62330 -.31250 .0580 Uiso 1.000
H13A .03590 .41650 -.32290 .0460 Uiso 1.000
H13B .09030 .28960 -.21370 .0460 Uiso 1.000
H2C -.75820 -.42490 -.33690 .0460 Uiso 1.000
H2D -.68610 -.41250 -.47610 .0460 Uiso 1.000
H3C -.66120 -.62970 -.34690 .0510 Uiso 1.000
H3D -.52710 -.56980 -.35630 .0510 Uiso 1.000
H4C -.60030 -.72370 -.14070 .0490 Uiso 1.000
H4D -.72920 -.64240 -.13570 .0490 Uiso 1.000
H6C -.75790 -.43060 -.12890 .0360 Uiso 1.000
H6D -.68410 -.38460 -.04720 .0360 Uiso 1.000
H9C -.64490 -.00870 -.43490 .0510 Uiso 1.000
H9D -.78840 .04420 -.42730 .0510 Uiso 1.000
H10C -.68670 .17250 -.36660 .0580 Uiso 1.000
H10D -.75880 .06670 -.23090 .0580 Uiso 1.000
H11C -.55200 .10540 -.21140 .0570 Uiso 1.000
H11D -.49090 .06440 -.32570 .0570 Uiso 1.000
H13C -.47380 -.14540 -.32430 .0400 Uiso 1.000
H13D -.44800 -.27960 -.20410 .0400 Uiso 1.000
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
S1 .0415(2) .0428(2) .0343(2) -.00380(10) -.00070(10) -.01850(10)
S5 .0670(3) .0344(2) .0416(2) -.0093(2) .0079(2) -.01550(10)
S8 .02460(10) .0314(2) .0501(2) .00060(10) -.00630(10) -.01380(10)
S12 .0407(2) .0516(2) .0501(2) .0016(2) -.0128(2) -.0302(2)
C2 .0539(8) .0442(7) .0421(7) -.0005(6) -.0193(6) -.0202(6)
C3 .0621(10) .0438(8) .0525(9) -.0016(7) -.0112(7) -.0278(7)
C4 .0793(12) .0325(7) .0469(8) .0074(7) -.0077(8) -.0175(6)
C6 .0481(7) .0343(6) .0324(6) .0059(5) -.0118(5) -.0122(5)
C7 .0266(5) .0303(5) .0323(5) .0021(4) -.0066(4) -.0133(4)
C9 .0406(7) .0327(6) .0460(7) .0032(5) -.0133(6) -.0080(5)
C10 .0436(7) .0310(6) .0589(9) .0030(5) -.0051(6) -.0175(6)
C11 .0454(8) .0416(7) .0643(10) -.0064(6) -.0031(7) -.0291(7)
C13 .0257(5) .0457(7) .0511(8) .0000(5) -.0055(5) -.0285(6)
S1' .0395(2) .0341(2) .02750(10) .00000(10) -.00060(10) -.01240(10)
S5' .0444(2) .02690(10) .0369(2) .00570(10) -.01700(10) -.01280(10)
S8' .03020(10) .0326(2) .0429(2) .00570(10) -.00820(10) -.01630(10)
S12' .0525(2) .0347(2) .0397(2) -.00450(10) -.01230(10) -.01690(10)
C2' .0438(7) .0424(7) .0378(6) .0037(5) -.0145(5) -.0221(6)
C3' .0519(8) .0395(7) .0480(8) .0040(6) -.0144(6) -.0277(6)
C4' .0513(8) .0283(6) .0472(7) -.0018(5) -.0126(6) -.0174(5)
C6' .0329(5) .0259(5) .0280(5) -.0004(4) -.0029(4) -.0106(4)
C7' .0274(5) .0244(5) .0278(5) .0015(4) -.0045(4) -.0108(4)
C9' .0538(8) .0302(6) .0370(7) .0097(6) -.0104(6) -.0083(5)
C10' .0630(10) .0265(6) .0505(8) .0052(6) -.0061(7) -.0151(6)
C11' .0604(9) .0283(6) .0526(8) -.0072(6) -.0049(7) -.0168(6)
C13' .0309(5) .0292(5) .0401(6) -.0006(4) -.0075(5) -.0149(5)
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
S1 C2 . . 1.8107(19) yes
S1 C7 . . 1.8467(14) yes
S5 C4 . . 1.8053(19) yes
S5 C6 . . 1.8041(17) yes
S8 C7 . . 1.8223(13) yes
S8 C9 . . 1.8103(17) yes
S12 C11 . . 1.810(2) no
S12 C13 . . 1.8023(18) no
C2 C3 . . 1.521(3) no
C3 C4 . . 1.518(2) no
C6 C7 . . 1.5301(19) no
C7 C13 . . 1.543(2) no
C9 C10 . . 1.521(2) no
C10 C11 . . 1.518(2) no
S1' C2' . . 1.8053(17) yes
S1' C7' . . 1.8296(12) yes
S5' C4' . . 1.8100(17) yes
S5' C6' . . 1.8022(14) yes
S8' C7' . . 1.8292(13) yes
S8' C9' . . 1.8104(16) yes
S12' C11' . . 1.8145(18) no
S12' C13' . . 1.7949(15) no
C2' C3' . . 1.528(2) no
C3' C4' . . 1.515(2) no
C6' C7' . . 1.5383(17) no
C7' C13' . . 1.5433(18) no
C9' C10' . . 1.528(2) no
C10' C11' . . 1.514(3) no