#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008325.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_2008325
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  664
_journal_page_last  668
_publ_section_title
;
Polysulfonylamines. CX.
Hydroxylammonium di(methanesulfonyl)amidate
1,4,7,10,13,16-hexaoxacyclooctadecane (1/1/1)
and 2-aminopyridinium di(methanesulfonyl)amidate
1,4,7,10,13,16-hexaoxacyclooctadecane (1/1/1)
;
loop_
_publ_author_name
  'Henschel, Dagmar'
  'Wijaya, Karna'
  'Jones*, Peter G.'
  'Blaschette*, Armand'
_chemical_formula_moiety  'H4 N O +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_sum  'C14 H34 N2 O11 S2'
_chemical_formula_weight  470.55
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  18.5888(12)
_cell_length_b  8.1378(10)
_cell_length_c  28.964(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4381.4(7)
_cell_formula_units_Z  8
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.427
_diffrn_ambient_temperature  173(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
  N1 0.41549(9) 0.2210(2) 0.39244(6) 0.0235(4) Uani d . 1 . . N
  S1 0.37943(3) 0.33544(7) 0.431674(18) 0.02637(14) Uani d . 1 . . S
  S2 0.36759(3) 0.09707(7) 0.362571(18) 0.02393(14) Uani d . 1 . . S
  O1 0.43803(9) 0.4008(2) 0.45833(5) 0.0439(5) Uani d . 1 . . O
  O2 0.32282(9) 0.2518(2) 0.45625(5) 0.0397(4) Uani d . 1 . . O
  O3 0.41451(9) 0.03889(19) 0.32653(5) 0.0372(4) Uani d . 1 . . O
  O4 0.29962(8) 0.16666(19) 0.34827(5) 0.0323(4) Uani d . 1 . . O
  C1 0.34060(13) 0.5010(3) 0.40171(8) 0.0336(6) Uani d . 1 . . C
  H1A 0.3154 0.5726 0.4236 0.040 Uiso calc R 1 . . H
  H1B 0.3064 0.4590 0.3788 0.040 Uiso calc R 1 . . H
  H1C 0.3784 0.5636 0.3860 0.040 Uiso calc R 1 . . H
  C2 0.34900(13) -0.0718(3) 0.39859(8) 0.0328(6) Uani d . 1 . . C
  H2A 0.3226 -0.0343 0.4259 0.039 Uiso calc R 1 . . H
  H2B 0.3943 -0.1232 0.4082 0.039 Uiso calc R 1 . . H
  H2C 0.3198 -0.1521 0.3817 0.039 Uiso calc R 1 . . H
  C11 0.66727(12) 0.3546(3) 0.25479(7) 0.0271(5) Uani d . 1 . . C
  H11A 0.6966 0.4324 0.2364 0.033 Uiso calc R 1 . . H
  H11B 0.6191 0.4035 0.2595 0.033 Uiso calc R 1 . . H
  C12 0.66059(12) 0.1944(3) 0.22966(7) 0.0262(5) Uani d . 1 . . C
  H12A 0.6407 0.2133 0.1984 0.031 Uiso calc R 1 . . H
  H12B 0.7086 0.1429 0.2264 0.031 Uiso calc R 1 . . H
  C13 0.61178(12) -0.0740(3) 0.23657(7) 0.0288(5) Uani d . 1 . . C
  H13A 0.6595 -0.1270 0.2399 0.035 Uiso calc R 1 . . H
  H13B 0.5996 -0.0699 0.2033 0.035 Uiso calc R 1 . . H
  C14 0.55645(12) -0.1707(3) 0.26196(7) 0.0287(5) Uani d . 1 . . C
  H14A 0.5094 -0.1140 0.2602 0.034 Uiso calc R 1 . . H
  H14B 0.5512 -0.2806 0.2477 0.034 Uiso calc R 1 . . H
  C15 0.52838(12) -0.2862(3) 0.33427(7) 0.0273(5) Uani d . 1 . . C
  H15A 0.5261 -0.3976 0.3207 0.033 Uiso calc R 1 . . H
  H15B 0.4797 -0.2371 0.3328 0.033 Uiso calc R 1 . . H
  C16 0.55241(12) -0.2968(3) 0.38336(7) 0.0278(5) Uani d . 1 . . C
  H16A 0.5205 -0.3721 0.4007 0.033 Uiso calc R 1 . . H
  H16B 0.6021 -0.3405 0.3848 0.033 Uiso calc R 1 . . H
  C17 0.57331(12) -0.1393(3) 0.45028(7) 0.0270(5) Uani d . 1 . . C
  H17A 0.6220 -0.1880 0.4522 0.032 Uiso calc R 1 . . H
  H17B 0.5401 -0.2076 0.4689 0.032 Uiso calc R 1 . . H
  C18 0.57457(12) 0.0320(3) 0.46870(7) 0.0283(5) Uani d . 1 . . C
  H18A 0.5280 0.0866 0.4623 0.034 Uiso calc R 1 . . H
  H18B 0.5820 0.0298 0.5025 0.034 Uiso calc R 1 . . H
  C19 0.63828(13) 0.2822(3) 0.46550(8) 0.0359(6) Uani d . 1 . . C
  H19A 0.6457 0.2774 0.4993 0.043 Uiso calc R 1 . . H
  H19B 0.5941 0.3463 0.4593 0.043 Uiso calc R 1 . . H
  C20 0.70149(13) 0.3616(3) 0.44271(7) 0.0362(6) Uani d . 1 . . C
  H20A 0.7096 0.4723 0.4559 0.043 Uiso calc R 1 . . H
  H20B 0.7453 0.2948 0.4478 0.043 Uiso calc R 1 . . H
  C21 0.74499(12) 0.4394(3) 0.36867(7) 0.0294(5) Uani d . 1 . . C
  H21A 0.7851 0.3594 0.3676 0.035 Uiso calc R 1 . . H
  H21B 0.7627 0.5415 0.3833 0.035 Uiso calc R 1 . . H
  C22 0.71916(12) 0.4753(3) 0.32064(7) 0.0290(5) Uani d . 1 . . C
  H22A 0.6766 0.5484 0.3219 0.035 Uiso calc R 1 . . H
  H22B 0.7575 0.5321 0.3030 0.035 Uiso calc R 1 . . H
  O11 0.61405(8) 0.08859(18) 0.25509(5) 0.0246(3) Uani d . 1 . . O
  O12 0.57779(7) -0.18747(18) 0.30899(5) 0.0262(4) Uani d . 1 . . O
  O13 0.54997(8) -0.13639(17) 0.40333(4) 0.0253(4) Uani d . 1 . . O
  O14 0.63142(8) 0.12080(18) 0.44719(5) 0.0283(4) Uani d . 1 . . O
  O15 0.68682(8) 0.37373(19) 0.39471(5) 0.0298(4) Uani d . 1 . . O
  O16 0.70062(7) 0.32560(17) 0.29815(5) 0.0248(3) Uani d . 1 . . O
  N2 0.58188(11) 0.1609(2) 0.35006(7) 0.0246(4) Uani d D 1 . . N
  H02 0.5944(15) 0.128(4) 0.3211(7) 0.077(10) Uiso d D 1 . . H
  H03 0.5628(15) 0.066(3) 0.3620(9) 0.074(10) Uiso d D 1 . . H
  H04 0.6212(14) 0.183(4) 0.3685(10) 0.099(12) Uiso d D 1 . . H
  O5 0.53586(9) 0.2981(2) 0.34653(6) 0.0355(4) Uani d . 1 . . O
  H01 0.4970(16) 0.272(4) 0.3653(10) 0.072(10) Uiso d . 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
  N1 0.0217(9) 0.0226(10) 0.0261(10) 0.0000(8) -0.0017(8) -0.0021(8)
  S1 0.0344(3) 0.0233(3) 0.0214(3) 0.0022(3) -0.0017(3) -0.0015(2)
  S2 0.0282(3) 0.0204(3) 0.0232(3) -0.0009(2) -0.0029(2) -0.0008(2)
  O1 0.0554(11) 0.0415(10) 0.0347(9) -0.0020(9) -0.0181(9) -0.0108(8)
  O2 0.0522(11) 0.0361(10) 0.0307(9) -0.0001(9) 0.0158(8) 0.0035(8)
  O3 0.0504(11) 0.0326(9) 0.0287(9) 0.0024(8) 0.0067(8) -0.0069(7)
  O4 0.0282(8) 0.0312(9) 0.0376(9) -0.0032(8) -0.0131(7) 0.0050(8)
  C1 0.0386(14) 0.0243(13) 0.0380(14) 0.0063(11) 0.0002(12) 0.0015(11)
  C2 0.0400(14) 0.0206(12) 0.0379(13) -0.0026(11) -0.0042(11) 0.0049(11)
  C11 0.0229(12) 0.0301(13) 0.0283(12) -0.0010(10) -0.0017(10) 0.0091(10)
  C12 0.0247(12) 0.0336(14) 0.0204(11) -0.0025(10) 0.0001(10) 0.0080(10)
  C13 0.0333(13) 0.0308(13) 0.0222(11) 0.0010(11) -0.0001(10) -0.0046(10)
  C14 0.0312(13) 0.0301(13) 0.0247(11) -0.0039(11) -0.0055(10) -0.0045(10)
  C15 0.0281(12) 0.0215(12) 0.0322(12) -0.0048(10) 0.0030(10) -0.0005(10)
  C16 0.0284(12) 0.0220(12) 0.0331(12) -0.0019(10) 0.0023(11) 0.0041(10)
  C17 0.0266(12) 0.0337(14) 0.0208(11) -0.0001(11) 0.0036(10) 0.0064(10)
  C18 0.0267(13) 0.0385(14) 0.0196(11) -0.0022(11) 0.0050(10) 0.0025(10)
  C19 0.0463(15) 0.0359(14) 0.0253(12) -0.0074(12) 0.0039(12) -0.0073(11)
  C20 0.0442(15) 0.0375(15) 0.0271(12) -0.0100(12) -0.0061(11) -0.0027(11)
  C21 0.0231(11) 0.0296(14) 0.0354(12) -0.0102(10) 0.0008(11) -0.0062(11)
  C22 0.0304(13) 0.0222(12) 0.0343(13) -0.0053(10) 0.0070(11) 0.0022(11)
  O11 0.0268(8) 0.0251(8) 0.0218(7) -0.0030(7) 0.0044(6) -0.0008(7)
  O12 0.0256(8) 0.0290(9) 0.0241(8) -0.0060(7) -0.0019(7) 0.0011(7)
  O13 0.0285(8) 0.0248(9) 0.0226(8) 0.0011(7) -0.0003(7) 0.0033(7)
  O14 0.0289(9) 0.0316(9) 0.0245(8) -0.0059(7) 0.0077(7) -0.0017(7)
  O15 0.0256(8) 0.0382(10) 0.0256(8) -0.0099(7) -0.0011(7) 0.0012(7)
  O16 0.0266(8) 0.0223(8) 0.0256(8) -0.0005(7) -0.0028(7) 0.0026(7)
  N2 0.0285(11) 0.0202(10) 0.0252(10) 0.0029(10) 0.0018(9) 0.0014(9)
  O5 0.0240(9) 0.0289(10) 0.0535(11) 0.0047(8) 0.0062(8) 0.0077(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
  N1 S2 . 1.5995(18) ?
  N1 S1 . 1.6149(18) ?
  S1 O1 . 1.4374(16) ?
  S1 O2 . 1.4413(16) ?
  S1 C1 . 1.757(2) ?
  S2 O3 . 1.4405(16) ?
  S2 O4 . 1.4452(16) ?
  S2 C2 . 1.760(2) ?
  C11 O16 . 1.420(2) ?
  C11 C12 . 1.498(3) ?
  C12 O11 . 1.426(2) ?
  C13 O11 . 1.428(3) ?
  C13 C14 . 1.489(3) ?
  C14 O12 . 1.425(2) ?
  C15 O12 . 1.423(2) ?
  C15 C16 . 1.493(3) ?
  C16 O13 . 1.428(2) ?
  C17 O13 . 1.428(2) ?
  C17 C18 . 1.493(3) ?
  C18 O14 . 1.424(2) ?
  C19 O14 . 1.422(3) ?
  C19 C20 . 1.495(3) ?
  C20 O15 . 1.420(2) ?
  C21 O15 . 1.422(2) ?
  C21 C22 . 1.500(3) ?
  C22 O16 . 1.424(2) ?
  N2 O5 . 1.410(2) ?