#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008867.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_2008867
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1542
_journal_page_last  1545
_publ_section_title
;
 1,4,7,10-Tetraoxacyclododecane--acetone thiosemicarbazone (1/2)
;
loop_
_publ_author_name
  'Moers, Oliver'
  'Wijaya, Karna'
  'Jones, Peter G.'
  'Blaschette, Armand'
_chemical_formula_moiety  'C8 H16 O4 , 2C5 H9 N3 S'
_chemical_formula_sum  'C16 H34 N6 O4 S2'
_chemical_formula_weight  438.61
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.847(3)
_cell_length_b  8.594(3)
_cell_length_c  9.867(3)
_cell_angle_alpha  115.612(14)
_cell_angle_beta  98.079(15)
_cell_angle_gamma  104.033(16)
_cell_volume  558.8(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  143(2)
_exptl_crystal_density_diffrn  1.303
_diffrn_ambient_temperature  143(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
  S 0.23543(6) 0.24469(6) 0.16670(5) 0.03346(17) Uani d . 1 . . S
  N1 0.20135(19) 0.4759(2) -0.09760(16) 0.0277(3) Uani d . 1 . . N
  N2 0.2505(2) 0.4470(2) 0.02807(17) 0.0281(3) Uani d . 1 . . N
  H01 0.326(3) 0.532(3) 0.116(3) 0.042(6) Uiso d . 1 . . H
  N3 0.0438(2) 0.1552(2) -0.11624(18) 0.0342(4) Uani d . 1 . . N
  H02 0.008(3) 0.180(3) -0.190(3) 0.036(6) Uiso d . 1 . . H
  H03 -0.013(3) 0.055(3) -0.120(3) 0.041(6) Uiso d . 1 . . H
  C1 0.1703(2) 0.2828(2) 0.01575(19) 0.0262(4) Uani d . 1 . . C
  C2 0.2734(2) 0.6373(2) -0.0780(2) 0.0281(4) Uani d . 1 . . C
  C3 0.4037(3) 0.7996(3) 0.0692(2) 0.0382(5) Uani d . 1 . . C
  H3A 0.3507 0.8172 0.1568 0.046 Uiso calc R 1 . . H
  H3B 0.4262 0.9094 0.0569 0.046 Uiso calc R 1 . . H
  H3C 0.5194 0.7786 0.0903 0.046 Uiso calc R 1 . . H
  C4 0.2245(3) 0.6665(3) -0.2149(2) 0.0385(5) Uani d . 1 . . C
  H4A 0.1436 0.5502 -0.3053 0.046 Uiso calc R 1 . . H
  H4B 0.3361 0.7117 -0.2402 0.046 Uiso calc R 1 . . H
  H4C 0.1617 0.7569 -0.1890 0.046 Uiso calc R 1 . . H
  O11 0.42287(16) 0.72709(16) 0.36590(13) 0.0290(3) Uani d . 1 . . O
  C12 0.2569(2) 0.7088(2) 0.4109(2) 0.0316(4) Uani d . 1 . . C
  H12A 0.2468 0.6302 0.4610 0.038 Uiso calc R 1 . . H
  H12B 0.1512 0.6483 0.3165 0.038 Uiso calc R 1 . . H
  C13 0.2514(2) 0.8923(3) 0.5226(2) 0.0330(4) Uani d . 1 . . C
  H13A 0.1545 0.8768 0.5748 0.040 Uiso calc R 1 . . H
  H13B 0.3703 0.9668 0.6040 0.040 Uiso calc R 1 . . H
  O14 0.21409(17) 0.98093(17) 0.43454(14) 0.0356(3) Uani d . 1 . . O
  C15 0.2510(3) 1.1730(3) 0.5254(2) 0.0375(4) Uani d . 1 . . C
  H15A 0.2444 1.2023 0.6328 0.045 Uiso calc R 1 . . H
  H15B 0.1560 1.2073 0.4790 0.045 Uiso calc R 1 . . H
  C16 0.4360(3) 1.2837(3) 0.5334(2) 0.0359(4) Uani d . 1 . . C
  H16A 0.4529 1.2371 0.4271 0.043 Uiso calc R 1 . . H
  H16B 0.4441 1.4134 0.5732 0.043 Uiso calc R 1 . . 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
  S 0.0356(3) 0.0261(3) 0.0298(3) -0.00027(19) -0.00532(19) 0.0159(2)
  N1 0.0278(8) 0.0292(8) 0.0231(7) 0.0047(6) 0.0031(6) 0.0141(6)
  N2 0.0308(8) 0.0230(8) 0.0219(7) 0.0004(6) -0.0015(6) 0.0107(6)
  N3 0.0367(9) 0.0255(8) 0.0275(8) -0.0034(7) -0.0050(7) 0.0135(7)
  C1 0.0254(8) 0.0235(9) 0.0256(8) 0.0055(7) 0.0036(7) 0.0109(7)
  C2 0.0283(9) 0.0283(9) 0.0273(9) 0.0063(7) 0.0074(7) 0.0149(7)
  C3 0.0473(12) 0.0258(10) 0.0317(10) -0.0002(8) 0.0067(8) 0.0136(8)
  C4 0.0391(11) 0.0415(11) 0.0365(10) 0.0054(9) 0.0052(8) 0.0263(9)
  O11 0.0254(6) 0.0316(7) 0.0246(6) 0.0025(5) -0.0001(5) 0.0148(5)
  C12 0.0273(9) 0.0317(10) 0.0275(9) -0.0015(7) 0.0006(7) 0.0155(8)
  C13 0.0284(9) 0.0375(10) 0.0239(9) 0.0015(8) 0.0018(7) 0.0137(8)
  O14 0.0356(7) 0.0300(7) 0.0267(6) 0.0033(6) -0.0039(5) 0.0094(5)
  C15 0.0298(10) 0.0334(10) 0.0372(10) 0.0107(8) 0.0016(8) 0.0093(8)
  C16 0.0341(10) 0.0330(10) 0.0352(10) 0.0064(8) -0.0031(8) 0.0183(8)
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
  S C1 . 1.6958(18) y
  N1 C2 . 1.280(2) y
  N1 N2 . 1.388(2) y
  N2 C1 . 1.342(2) y
  N3 C1 . 1.326(2) y
  C2 C4 . 1.493(2) y
  C2 C3 . 1.497(3) y
  O11 C16 2_676 1.429(2) ?
  O11 C12 . 1.429(2) ?
  C12 C13 . 1.499(3) ?
  C13 O14 . 1.425(2) ?
  O14 C15 . 1.424(2) ?
  C15 C16 . 1.501(3) ?
  C16 O11 2_676 1.429(2) ?
_cod_database_code 2008867