#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202503.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_2202503
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1567
_journal_page_last  o1569
_publ_section_title
;
6,22-dioxaparazylenyl 2,10,18,26-tetrathia-33,35 diaza pentacyclo
[27.3.1.1^4,8^.1^12,16^.1^20,24^]hexatriconta-4,6,8(36),12,14,16(35),20,22,
24(34),28,30,32-dodecaene
;
loop_
_publ_author_name
  'Sundari Bhaskaran'
  'S. Selvanayagam'
  'V. Rajakannan'
  'D. Velmurugan'
  'S. Narasingarao'
  'M. Dhanasekaran'
  'P. Rajakumar'
  'Moon-Jib-Kim'
_chemical_formula_moiety  'C38 H36 N2 O2 S4'
_chemical_formula_sum  'C38 H36 N2 O2 S4'
_chemical_formula_weight  680.93
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.2571(10)
_cell_length_b  12.3622(7)
_cell_length_c  14.2374(10)
_cell_angle_alpha  94.326(5)
_cell_angle_beta  108.527(6)
_cell_angle_gamma  96.725(6)
_cell_volume  1687.8(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.340
_diffrn_ambient_temperature  293(2)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S1 0.89295(8) 0.61289(6) 0.57529(6) 0.0524(2) Uani d . 1 . . S
  S2 0.81574(9) 1.08627(7) 0.42413(7) 0.0716(3) Uani d . 1 . . S
  S3 0.23490(10) 1.05935(7) 0.30174(6) 0.0633(3) Uani d . 1 . . S
  S4 0.22972(8) 0.52566(6) 0.19901(6) 0.0494(2) Uani d . 1 . . S
  N1 0.5429(2) 0.59062(17) 0.37910(16) 0.0401(5) Uani d . 1 . . N
  C2 0.6105(3) 0.6070(2) 0.4770(2) 0.0426(7) Uani d . 1 . . C
  C3 0.5839(3) 0.6858(3) 0.5396(2) 0.0556(8) Uani d . 1 . . C
  H3 0.6309 0.6935 0.6080 0.067 Uiso calc R 1 . . H
  C4 0.4878(3) 0.7523(3) 0.5002(3) 0.0612(9) Uani d . 1 . . C
  H4 0.4677 0.8054 0.5413 0.073 Uiso calc R 1 . . H
  C5 0.4212(3) 0.7392(2) 0.3983(2) 0.0523(8) Uani d . 1 . . C
  H5 0.3581 0.7852 0.3694 0.063 Uiso calc R 1 . . H
  C6 0.4495(3) 0.6572(2) 0.3400(2) 0.0396(6) Uani d . 1 . . C
  C7 0.7200(3) 0.5366(2) 0.5175(2) 0.0545(8) Uani d . 1 . . C
  H7A 0.7210 0.4843 0.4635 0.065 Uiso calc R 1 . . H
  H7B 0.6954 0.4955 0.5663 0.065 Uiso calc R 1 . . H
  C8 0.9420(3) 0.6409(3) 0.4681(2) 0.0551(8) Uani d . 1 . . C
  H8A 1.0364 0.6796 0.4913 0.066 Uiso calc R 1 . . H
  H8B 0.9424 0.5714 0.4317 0.066 Uiso calc R 1 . . H
  C9 0.8510(3) 0.7074(2) 0.3962(2) 0.0441(7) Uani d . 1 . . C
  C10 0.8155(3) 0.8039(2) 0.4303(2) 0.0430(7) Uani d . 1 . . C
  H10 0.8494 0.8290 0.4981 0.052 Uiso calc R 1 . . H
  C11 0.7304(3) 0.8633(2) 0.3649(2) 0.0445(7) Uani d . 1 . . C
  C12 0.6828(3) 0.8269(3) 0.2628(2) 0.0496(7) Uani d . 1 . . C
  H12 0.6253 0.8662 0.2181 0.060 Uiso calc R 1 . . H
  C13 0.7213(3) 0.7329(3) 0.2287(2) 0.0521(8) Uani d . 1 . . C
  C14 0.8023(3) 0.6718(3) 0.2954(2) 0.0510(7) Uani d . 1 . . C
  H14 0.8241 0.6063 0.2720 0.061 Uiso calc R 1 . . H
  C15 0.6889(3) 0.9648(2) 0.4051(2) 0.0541(8) Uani d . 1 . . C
  H15A 0.6752 0.9529 0.4681 0.065 Uiso calc R 1 . . H
  H15B 0.6008 0.9771 0.3590 0.065 Uiso calc R 1 . . H
  C16 0.7757(3) 1.1239(3) 0.2991(3) 0.0587(9) Uani d . 1 . . C
  H16A 0.8532 1.1745 0.2955 0.070 Uiso calc R 1 . . H
  H16B 0.7643 1.0587 0.2531 0.070 Uiso calc R 1 . . H
  C17 0.6468(3) 1.1760(2) 0.2673(2) 0.0424(7) Uani d . 1 . . C
  C18 0.6523(3) 1.2880(2) 0.2726(2) 0.0517(8) Uani d . 1 . . C
  H18 0.7375 1.3337 0.2943 0.062 Uiso calc R 1 . . H
  C19 0.5303(4) 1.3315(2) 0.2453(2) 0.0574(8) Uani d . 1 . . C
  H19 0.5314 1.4070 0.2473 0.069 Uiso calc R 1 . . H
  C20 0.4071(3) 1.2615(2) 0.2150(2) 0.0524(8) Uani d . 1 . . C
  H20 0.3231 1.2889 0.1960 0.063 Uiso calc R 1 . . H
  C21 0.4084(3) 1.1498(2) 0.21287(19) 0.0417(7) Uani d . 1 . . C
  N22 0.5267(2) 1.10677(18) 0.23692(17) 0.0435(6) Uani d . 1 . . N
  C23 0.2768(3) 1.0703(3) 0.1888(2) 0.0505(7) Uani d . 1 . . C
  H23A 0.2893 0.9991 0.1624 0.061 Uiso calc R 1 . . H
  H23B 0.2018 1.0961 0.1390 0.061 Uiso calc R 1 . . H
  C24 0.0554(3) 0.9941(3) 0.2527(3) 0.0598(9) Uani d . 1 . . C
  H24A 0.0200 0.9845 0.3075 0.072 Uiso calc R 1 . . H
  H24B 0.0004 1.0417 0.2103 0.072 Uiso calc R 1 . . H
  C25 0.0390(3) 0.8849(2) 0.1937(2) 0.0462(7) Uani d . 1 . . C
  C26 0.0019(3) 0.8773(2) 0.0914(2) 0.0502(8) Uani d . 1 . . C
  H26 -0.0235 0.9380 0.0590 0.060 Uiso calc R 1 . . H
  C27 0.0020(3) 0.7806(2) 0.0362(2) 0.0472(7) Uani d . 1 . . C
  C28 0.0337(3) 0.6886(2) 0.0827(2) 0.0462(7) Uani d . 1 . . C
  H28 0.0313 0.6229 0.0453 0.055 Uiso calc R 1 . . H
  C29 0.0691(3) 0.6946(2) 0.1856(2) 0.0413(7) Uani d . 1 . . C
  C30 0.0726(3) 0.7926(2) 0.2410(2) 0.0435(7) Uani d . 1 . . C
  H30 0.0975 0.7967 0.3101 0.052 Uiso calc R 1 . . H
  C31 0.1078(3) 0.5950(2) 0.2382(2) 0.0486(7) Uani d . 1 . . C
  H31A 0.0238 0.5435 0.2267 0.058 Uiso calc R 1 . . H
  H31B 0.1472 0.6179 0.3095 0.058 Uiso calc R 1 . . H
  C32 0.3765(3) 0.6343(2) 0.2305(2) 0.0463(7) Uani d . 1 . . C
  H32A 0.4415 0.6137 0.1980 0.056 Uiso calc R 1 . . H
  H32B 0.3443 0.7006 0.2054 0.056 Uiso calc R 1 . . H
  O33 0.6836(2) 0.6900(2) 0.13039(17) 0.0800(8) Uani d . 1 . . O
  C34 0.6355(3) 0.7603(4) 0.0554(3) 0.0841(13) Uani d . 1 . . C
  H34A 0.6703 0.7432 0.0010 0.101 Uiso calc R 1 . . H
  H34B 0.6731 0.8358 0.0834 0.101 Uiso calc R 1 . . H
  C35 0.4792(3) 0.7492(3) 0.0149(2) 0.0628(9) Uani d . 1 . . C
  C36 0.4121(4) 0.8385(3) 0.0059(2) 0.0684(10) Uani d . 1 . . C
  H36 0.4634 0.9081 0.0285 0.082 Uiso calc R 1 . . H
  C37 0.2690(3) 0.8276(3) -0.0363(2) 0.0633(9) Uani d . 1 . . C
  H37 0.2255 0.8899 -0.0426 0.076 Uiso calc R 1 . . H
  C38 0.1899(3) 0.7251(3) -0.0691(2) 0.0518(8) Uani d . 1 . . C
  C39 0.2581(4) 0.6353(3) -0.0584(2) 0.0630(9) Uani d . 1 . . C
  H39 0.2072 0.5653 -0.0785 0.076 Uiso calc R 1 . . H
  C40 0.4003(4) 0.6473(3) -0.0187(3) 0.0690(10) Uani d . 1 . . C
  H40 0.4443 0.5853 -0.0142 0.083 Uiso calc R 1 . . H
  C41 0.0344(3) 0.7126(3) -0.1143(2) 0.0610(9) Uani d . 1 . . C
  H41A 0.0107 0.7260 -0.1836 0.073 Uiso calc R 1 . . H
  H41B -0.0046 0.6376 -0.1130 0.073 Uiso calc R 1 . . H
  O42 -0.0275(2) 0.78483(18) -0.06458(15) 0.0605(6) Uani d . 1 . . O
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 0.0489(5) 0.0507(4) 0.0492(5) 0.0125(3) 0.0011(3) 0.0135(3)
  S2 0.0557(5) 0.0474(5) 0.0844(7) 0.0073(4) -0.0148(4) 0.0083(4)
  S3 0.0701(6) 0.0603(5) 0.0530(5) -0.0075(4) 0.0199(4) -0.0041(4)
  S4 0.0437(4) 0.0380(4) 0.0578(5) 0.0046(3) 0.0054(3) 0.0033(3)
  N1 0.0370(13) 0.0354(12) 0.0446(14) 0.0007(10) 0.0103(11) 0.0050(10)
  C2 0.0394(15) 0.0405(15) 0.0438(17) -0.0033(12) 0.0106(13) 0.0087(13)
  C3 0.0507(19) 0.067(2) 0.0442(18) 0.0026(16) 0.0131(15) -0.0015(15)
  C4 0.0508(19) 0.062(2) 0.065(2) 0.0052(16) 0.0195(17) -0.0193(17)
  C5 0.0353(16) 0.0462(17) 0.071(2) 0.0088(13) 0.0117(15) -0.0002(15)
  C6 0.0356(15) 0.0352(15) 0.0457(16) -0.0002(12) 0.0116(12) 0.0067(12)
  C7 0.0575(19) 0.0458(17) 0.0536(18) 0.0063(15) 0.0076(15) 0.0158(14)
  C8 0.0475(18) 0.0558(19) 0.066(2) 0.0192(15) 0.0181(15) 0.0159(16)
  C9 0.0346(15) 0.0464(17) 0.0546(18) 0.0073(13) 0.0176(13) 0.0127(14)
  C10 0.0361(15) 0.0442(16) 0.0453(16) 0.0049(12) 0.0072(13) 0.0135(13)
  C11 0.0355(15) 0.0428(16) 0.0516(18) 0.0046(12) 0.0082(13) 0.0141(13)
  C12 0.0335(15) 0.064(2) 0.0476(18) 0.0034(14) 0.0066(13) 0.0191(15)
  C13 0.0309(15) 0.077(2) 0.0447(18) 0.0008(15) 0.0108(13) 0.0061(16)
  C14 0.0381(16) 0.0596(19) 0.059(2) 0.0090(14) 0.0211(14) 0.0021(15)
  C15 0.0494(18) 0.0485(17) 0.060(2) 0.0138(14) 0.0072(15) 0.0164(15)
  C16 0.0398(17) 0.0468(18) 0.089(2) 0.0055(14) 0.0204(16) 0.0110(17)
  C17 0.0424(16) 0.0408(16) 0.0470(16) 0.0090(13) 0.0166(13) 0.0105(13)
  C18 0.061(2) 0.0396(16) 0.0551(19) 0.0030(14) 0.0202(15) 0.0085(14)
  C19 0.082(2) 0.0380(16) 0.059(2) 0.0205(17) 0.0278(18) 0.0145(15)
  C20 0.059(2) 0.0545(19) 0.0488(18) 0.0255(16) 0.0167(15) 0.0152(14)
  C21 0.0445(16) 0.0475(16) 0.0320(14) 0.0144(13) 0.0083(12) 0.0068(12)
  N22 0.0409(13) 0.0420(13) 0.0476(14) 0.0110(11) 0.0120(11) 0.0081(11)
  C23 0.0425(17) 0.0604(19) 0.0445(17) 0.0149(14) 0.0070(13) 0.0030(14)
  C24 0.060(2) 0.0534(19) 0.077(2) 0.0161(16) 0.0352(18) 0.0056(17)
  C25 0.0304(15) 0.0481(17) 0.060(2) 0.0080(12) 0.0142(13) 0.0063(14)
  C26 0.0374(16) 0.0459(17) 0.067(2) 0.0122(13) 0.0120(14) 0.0166(15)
  C27 0.0310(14) 0.0561(18) 0.0474(17) 0.0053(13) 0.0023(12) 0.0118(14)
  C28 0.0381(15) 0.0470(17) 0.0483(18) 0.0070(13) 0.0067(13) 0.0050(14)
  C29 0.0289(14) 0.0416(15) 0.0525(18) 0.0014(11) 0.0122(12) 0.0107(13)
  C30 0.0337(15) 0.0494(17) 0.0483(17) 0.0050(12) 0.0140(13) 0.0104(14)
  C31 0.0453(17) 0.0436(16) 0.0533(18) 0.0007(13) 0.0122(14) 0.0118(14)
  C32 0.0394(16) 0.0487(17) 0.0481(17) 0.0045(13) 0.0101(13) 0.0120(13)
  O33 0.0589(15) 0.126(2) 0.0482(14) 0.0219(15) 0.0081(11) -0.0015(14)
  C34 0.049(2) 0.156(4) 0.044(2) 0.004(2) 0.0133(16) 0.020(2)
  C35 0.0477(19) 0.101(3) 0.0369(17) 0.000(2) 0.0135(14) 0.0116(18)
  C36 0.059(2) 0.076(2) 0.057(2) -0.0181(19) 0.0090(17) 0.0108(18)
  C37 0.058(2) 0.064(2) 0.059(2) -0.0014(17) 0.0086(17) 0.0100(17)
  C38 0.0479(18) 0.065(2) 0.0356(16) -0.0002(15) 0.0067(13) 0.0060(14)
  C39 0.060(2) 0.065(2) 0.056(2) 0.0037(17) 0.0121(17) -0.0003(17)
  C40 0.062(2) 0.084(3) 0.063(2) 0.021(2) 0.0202(18) 0.0075(19)
  C41 0.0518(19) 0.074(2) 0.0437(18) -0.0005(17) 0.0014(15) 0.0033(16)
  O42 0.0573(14) 0.0734(15) 0.0452(13) 0.0201(11) 0.0039(10) 0.0149(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C8 . 1.797(3) y
  S1 C7 . 1.810(3) y
  S2 C16 . 1.806(3) y
  S2 C15 . 1.811(3) y
  S3 C23 . 1.801(3) y
  S3 C24 . 1.811(3) y
  S4 C31 . 1.798(3) y
  S4 C32 . 1.810(3) y
  N1 C2 . 1.332(3) y
  N1 C6 . 1.349(3) y
  C2 C3 . 1.380(4) ?
  C2 C7 . 1.497(4) ?
  C3 C4 . 1.368(4) ?
  C3 H3 . 0.93 ?
  C4 C5 . 1.381(4) ?
  C4 H4 . 0.93 ?
  C5 C6 . 1.377(4) ?
  C5 H5 . 0.93 ?
  C6 C32 . 1.489(4) ?
  C7 H7A . 0.97 ?
  C7 H7B . 0.97 ?
  C8 C9 . 1.515(4) ?
  C8 H8A . 0.97 ?
  C8 H8B . 0.97 ?
  C9 C14 . 1.379(4) ?
  C9 C10 . 1.385(4) ?
  C10 C11 . 1.380(4) ?
  C10 H10 . 0.93 ?
  C11 C12 . 1.397(4) ?
  C11 C15 . 1.502(4) ?
  C12 C13 . 1.373(4) ?
  C12 H12 . 0.93 ?
  C13 O33 . 1.373(4) y
  C13 C14 . 1.385(4) ?
  C14 H14 . 0.93 ?
  C15 H15A . 0.97 ?
  C15 H15B . 0.97 ?
  C16 C17 . 1.493(4) ?
  C16 H16A . 0.97 ?
  C16 H16B . 0.97 ?
  C17 N22 . 1.340(3) y
  C17 C18 . 1.374(4) ?
  C18 C19 . 1.374(4) ?
  C18 H18 . 0.93 ?
  C19 C20 . 1.369(4) ?
  C19 H19 . 0.93 ?
  C20 C21 . 1.380(4) ?
  C20 H20 . 0.93 ?
  C21 N22 . 1.337(3) y
  C21 C23 . 1.499(4) ?
  C23 H23A . 0.97 ?
  C23 H23B . 0.97 ?
  C24 C25 . 1.498(4) ?
  C24 H24A . 0.97 ?
  C24 H24B . 0.97 ?
  C25 C26 . 1.376(4) ?
  C25 C30 . 1.392(4) ?
  C26 C27 . 1.380(4) ?
  C26 H26 . 0.93 ?
  C27 O42 . 1.376(3) y
  C27 C28 . 1.379(4) ?
  C28 C29 . 1.387(4) ?
  C28 H28 . 0.93 ?
  C29 C30 . 1.385(4) ?
  C29 C31 . 1.517(4) ?
  C30 H30 . 0.93 ?
  C31 H31A . 0.97 ?
  C31 H31B . 0.97 ?
  C32 H32A . 0.97 ?
  C32 H32B . 0.97 ?
  O33 C34 . 1.430(4) y
  C34 C35 . 1.507(5) ?
  C34 H34A . 0.97 ?
  C34 H34B . 0.97 ?
  C35 C36 . 1.361(5) ?
  C35 C40 . 1.376(5) ?
  C36 C37 . 1.384(5) ?
  C36 H36 . 0.93 ?
  C37 C38 . 1.382(4) ?
  C37 H37 . 0.93 ?
  C38 C39 . 1.373(5) ?
  C38 C41 . 1.502(4) ?
  C39 C40 . 1.372(5) ?
  C39 H39 . 0.93 ?
  C40 H40 . 0.93 ?
  C41 O42 . 1.423(4) y
  C41 H41A . 0.97 ?
  C41 H41B . 0.97 ?