#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000292.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_2000292
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  1548
_journal_page_last  1550
loop_
_publ_author_name
 'Hjorth, M.'
 'Thorup, N.'
 'Joogensen, M.'
 'Bechgaard, K.'
_chemical_formula_sum  'C21 H39 N1 S3'
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P-1'
_symmetry_space_group_name_Hall  ?
_cell_length_a  5.7017(6)
_cell_length_b  9.4040(10)
_cell_length_c  22.104(4)
_cell_angle_alpha  91.450(10)
_cell_angle_beta  93.170(10)
_cell_angle_gamma  104.170(10)
_cell_volume  1146.5(3)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.1636(3)
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  220
_exptl_absorpt_coefficient_mu  .315
_diffrn_radiation_type  mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 C(1) .527(2)   -.1225(11) .3736(5) .039(7)
 C(2) .331(2)   -.1686(11) .4080(5) .040(7)
 C(3) .4350(19) .1152(11) .4191(5) .035(6)
 C(4) .643(2)   -.2152(11) .3365(5) .048(7)
 C(5) .807(2)   -.1365(11) .2901(5) .052(8)
 C(6) .917(2)   -.2383(12) .2530(5) .063(8)
 C(7) .091(2)   -.1579(12) .2086(5) .058(8)
 C(8) .194(2)   -.2573(12) .1689(5) .061(8)
 C(9) .373(2)   -.1750(12) .1251(5) .053(7)
 C(10) .475(2)   -.2764(12) .0851(5) .059(8)
 C(11) .659(2)   -.1950(12) .0423(5) .056(8)
 C(12) .756(2)   -.2968(12) .0014(5) .062(8)
 C(13) .945(2)   -.2139(12) -.0402(5) .057(8)
 C(14) .044(2)   -.3167(12) -.0799(6) .061(8)
 C(15) .229(2)   -.2363(12) -.1221(5) .062(8)
 C(16) .329(2)   -.3395(12) -.1613(5) .066(8)
 C(17) .522(3)   -.2629(13) -.2030(5) .073(9)
 C(18) .619(3)   -.3654(14) -.2427(6) .078(10)
 C(19) .821(3)   -.2926(16) -.2827(7) .085(11)
 C(20) .620(2)   .3773(12) .4141(6) .058(8)
 C(21) .261(2)   .2870(13) .4741(6) .057(8)
 S(1) .2304(6) -.0310(3) .44490(10)
    .041(2)
 S(2) .6402(7) .0700(3) .3735(2) .048(2)
 S(3) .1781(7) -.3468(3) .4191(2) .055(2)
 N .4369(18) .2517(9) .4333(4) .045(6)
 H(41) .7498 -.2666 .3667 .084(7)
 H(42) .5010 -.2987 .3126 .084(7)
 H(51) .7025 -.0838 .2598 .084(7)
 H(52) .9522 -.0543 .3135 .084(7)
 H(61) .0141 -.2950 .2835 .084(7)
 H(62) .7723 -.3172 .2278 .084(7)
 H(71) .2402 -.0830 .2341 .084(7)
 H(72) .9960 -.0966 .1798 .084(7)
 H(81) .2864 -.3201 .1976 .084(7)
 H(82) .0454 -.3309 .1426 .084(7)
 H(91) .5221 -.1017 .1513 .084(7)
 H(92) .2810 -.1119 .0964 .084(7)
 H(101) .5622 -.3416 .1139 .084(7)
 H(102) .3259 -.3476 .0581 .084(7)
 H(111) .8103 -.1258 .0693 .084(7)
 H(112) .5732 -.1277 .0142 .084(7)
 H(121) .8388 -.3659 .0294 .084(7)
 H(122) .6060 -.3643 -.0265 .084(7)
 H(131) .0940 -.1448 -.0124 .084(7)
 H(132) .8618 -.1464 -.0689 .084(7)
 H(141) .1289 -.3831 -.0511 .084(7)
 H(142) .8943 -.3868 -.1071 .084(7)
 H(151) .3782 -.1654 -.0950 .084(7)
 H(152) .1440 -.1708 -.1513 .084(7)
 H(161) .4088 -.4072 -.1318 .084(7)
 H(162) .1800 -.4081 -.1891 .084(7)
 H(171) .6719 -.1957 -.1751 .084(7)
 H(172) .4428 -.1939 -.2320 .084(7)
 H(181) .6877 -.4383 -.2136 .084(7)
 H(182) .4691 -.4285 -.2720 .084(7)
 H(191) .8716 -.3741 -.3111 .17(4)
 H(192) .9730 -.2404 -.2517 .17(4)
 H(193) .7711 -.2111 -.3108 .17(4)
 H(201) .5623 .4783 .4145 .14(3)
 H(202) .6784 .3565 .3698 .14(3)
 H(203) .7697 .3866 .4476 .14(3)
 H(211) .2592 .4002 .4675 .08(2)
 H(212) .3174 .2746 .5207 .08(2)
 H(213) .0811 .2177 .4636 .08(2)