#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008326.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_2008326
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_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)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Henschel, Dagmar'
  'Wijaya, Karna'
  'Jones*, Peter G.'
  'Blaschette*, Armand'
_chemical_formula_moiety  'C5 H7 N2 +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_sum  'C19 H37 N3 O10 S2'
_chemical_formula_weight  531.64
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.670(3)
_cell_length_b  15.623(5)
_cell_length_c  14.528(4)
_cell_angle_alpha  90.00
_cell_angle_beta  108.74(3)
_cell_angle_gamma  90.00
_cell_volume  2508.2(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  143(2)
_exptl_crystal_density_diffrn  1.408
_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
  N1 0.69194(14) 0.31096(10) 0.66590(12) 0.0266(4) Uani d . 1 . . N
  S1 0.64182(4) 0.26119(3) 0.56615(3) 0.02376(14) Uani d . 1 . . S
  S2 0.74989(5) 0.26009(3) 0.76560(4) 0.02756(15) Uani d . 1 . . S
  O1 0.61709(13) 0.32544(9) 0.48945(10) 0.0315(3) Uani d . 1 . . O
  O2 0.71662(14) 0.19121(10) 0.55493(10) 0.0395(4) Uani d . 1 . . O
  O3 0.76209(15) 0.32103(11) 0.84254(11) 0.0459(4) Uani d . 1 . . O
  O4 0.68634(14) 0.18215(11) 0.77089(11) 0.0428(4) Uani d . 1 . . O
  C1 0.5005(2) 0.21867(16) 0.56085(17) 0.0396(6) Uani d . 1 . . C
  H1A 0.4598 0.1964 0.4954 0.048 Uiso calc R 1 . . H
  H1B 0.4508 0.2637 0.5759 0.048 Uiso calc R 1 . . H
  H1C 0.5121 0.1722 0.6083 0.048 Uiso calc R 1 . . H
  C2 0.89708(19) 0.23185(14) 0.76989(16) 0.0332(5) Uani d . 1 . . C
  H2A 0.9420 0.2835 0.7642 0.040 Uiso calc R 1 . . H
  H2B 0.8932 0.1929 0.7161 0.040 Uiso calc R 1 . . H
  H2C 0.9383 0.2033 0.8318 0.040 Uiso calc R 1 . . H
  N2 0.73784(17) 0.29786(13) 0.34836(13) 0.0355(4) Uani d . 1 . . N
  H01 0.685(2) 0.3220(17) 0.3783(19) 0.054(8) Uiso d . 1 . . H
  N3 0.80333(19) 0.43363(13) 0.32386(15) 0.0378(5) Uani d D 1 . . N
  H02 0.847(2) 0.4639(15) 0.2992(18) 0.046(8) Uiso d D 1 . . H
  H03 0.744(2) 0.4574(17) 0.3351(19) 0.056(8) Uiso d D 1 . . H
  C3 0.81174(18) 0.34950(14) 0.31756(14) 0.0282(5) Uani d . 1 . . C
  C4 0.89869(19) 0.30910(14) 0.28441(15) 0.0321(5) Uani d . 1 . . C
  H4 0.9543 0.3427 0.2644 0.039 Uiso calc R 1 . . H
  C5 0.9037(2) 0.22214(15) 0.28082(16) 0.0398(6) Uani d . 1 . . C
  H5 0.9630 0.1957 0.2582 0.048 Uiso calc R 1 . . H
  C6 0.8229(2) 0.17091(16) 0.30999(17) 0.0445(6) Uani d . 1 . . C
  H6 0.8248 0.1103 0.3058 0.053 Uiso calc R 1 . . H
  C7 0.7421(2) 0.21089(16) 0.34430(17) 0.0425(6) Uani d . 1 . . C
  H7 0.6875 0.1778 0.3659 0.051 Uiso calc R 1 . . H
  C11 1.0228(2) 0.51622(15) 0.16777(17) 0.0397(6) Uani d . 1 . . C
  H11A 1.0039 0.5731 0.1365 0.048 Uiso calc R 1 . . H
  H11B 1.0784 0.4861 0.1395 0.048 Uiso calc R 1 . . H
  C12 1.08105(19) 0.52639(14) 0.27488(17) 0.0362(5) Uani d . 1 . . C
  H12A 1.0972 0.4696 0.3067 0.043 Uiso calc R 1 . . H
  H12B 1.1588 0.5573 0.2888 0.043 Uiso calc R 1 . . H
  O11 0.99990(13) 0.57377(10) 0.31047(10) 0.0339(4) Uani d . 1 . . O
  C13 1.05217(19) 0.59687(15) 0.41022(15) 0.0340(5) Uani d . 1 . . C
  H13A 1.1273 0.6301 0.4195 0.041 Uiso calc R 1 . . H
  H13B 1.0728 0.5447 0.4510 0.041 Uiso calc R 1 . . H
  C14 0.96245(19) 0.64969(14) 0.43941(16) 0.0329(5) Uani d . 1 . . C
  H14A 1.0034 0.6792 0.5016 0.040 Uiso calc R 1 . . H
  H14B 0.9270 0.6937 0.3893 0.040 Uiso calc R 1 . . H
  O12 0.87005(13) 0.59609(9) 0.44997(11) 0.0332(3) Uani d . 1 . . O
  C15 0.7861(2) 0.64059(14) 0.48430(16) 0.0354(5) Uani d . 1 . . C
  H15A 0.7539 0.6907 0.4423 0.042 Uiso calc R 1 . . H
  H15B 0.8267 0.6614 0.5512 0.042 Uiso calc R 1 . . H
  C16 0.6852(2) 0.58189(15) 0.48333(15) 0.0360(5) Uani d . 1 . . C
  H16A 0.7180 0.5281 0.5178 0.043 Uiso calc R 1 . . H
  H16B 0.6327 0.6091 0.5167 0.043 Uiso calc R 1 . . H
  O13 0.61723(13) 0.56411(10) 0.38488(10) 0.0361(4) Uani d . 1 . . O
  C17 0.51099(19) 0.51530(14) 0.37559(16) 0.0335(5) Uani d . 1 . . C
  H17A 0.4582 0.5462 0.4059 0.040 Uiso calc R 1 . . H
  H17B 0.5330 0.4594 0.4087 0.040 Uiso calc R 1 . . H
  C18 0.44616(19) 0.50194(14) 0.26983(17) 0.0360(5) Uani d . 1 . . C
  H18A 0.3692 0.4712 0.2609 0.043 Uiso calc R 1 . . H
  H18B 0.4272 0.5579 0.2364 0.043 Uiso calc R 1 . . H
  O14 0.52162(12) 0.45314(9) 0.22954(10) 0.0321(3) Uani d . 1 . . O
  C19 0.4712(2) 0.44749(15) 0.12660(16) 0.0388(5) Uani d . 1 . . C
  H19A 0.4579 0.5057 0.0982 0.047 Uiso calc R 1 . . H
  H19B 0.3920 0.4180 0.1090 0.047 Uiso calc R 1 . . H
  C20 0.5550(2) 0.39908(14) 0.08639(16) 0.0401(6) Uani d . 1 . . C
  H20A 0.5846 0.3471 0.1259 0.048 Uiso calc R 1 . . H
  H20B 0.5112 0.3809 0.0189 0.048 Uiso calc R 1 . . H
  O15 0.65431(13) 0.45180(9) 0.08754(10) 0.0329(3) Uani d . 1 . . O
  C21 0.7335(2) 0.41084(15) 0.04479(15) 0.0370(5) Uani d . 1 . . C
  H21A 0.6900 0.3984 -0.0245 0.044 Uiso calc R 1 . . H
  H21B 0.7623 0.3560 0.0784 0.044 Uiso calc R 1 . . H
  C22 0.8389(2) 0.46841(15) 0.05320(15) 0.0374(5) Uani d . 1 . . C
  H22A 0.8841 0.4477 0.0105 0.045 Uiso calc R 1 . . H
  H22B 0.8102 0.5273 0.0331 0.045 Uiso calc R 1 . . H
  O16 0.91493(13) 0.46815(10) 0.15152(10) 0.0349(4) 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
  N1 0.0273(9) 0.0234(8) 0.0262(9) 0.0021(7) 0.0046(7) -0.0009(7)
  S1 0.0242(3) 0.0243(3) 0.0219(3) 0.00142(19) 0.0062(2) 0.00200(19)
  S2 0.0280(3) 0.0331(3) 0.0211(3) 0.0018(2) 0.0071(2) 0.0001(2)
  O1 0.0331(8) 0.0339(8) 0.0264(7) 0.0015(6) 0.0082(6) 0.0087(6)
  O2 0.0468(9) 0.0409(9) 0.0284(8) 0.0176(8) 0.0084(7) -0.0022(7)
  O3 0.0510(10) 0.0564(11) 0.0269(8) 0.0135(8) 0.0079(7) -0.0124(7)
  O4 0.0437(9) 0.0496(10) 0.0338(9) -0.0114(8) 0.0106(7) 0.0134(7)
  C1 0.0334(12) 0.0471(14) 0.0323(12) -0.0146(11) 0.0021(10) 0.0065(10)
  C2 0.0285(11) 0.0372(12) 0.0296(11) 0.0073(9) 0.0036(9) 0.0011(9)
  N2 0.0331(10) 0.0444(11) 0.0331(10) -0.0032(9) 0.0162(9) -0.0021(9)
  N3 0.0383(11) 0.0364(11) 0.0434(12) 0.0050(9) 0.0195(10) 0.0017(9)
  C3 0.0261(10) 0.0371(12) 0.0202(10) 0.0002(9) 0.0055(8) -0.0001(9)
  C4 0.0326(11) 0.0389(12) 0.0282(11) 0.0014(10) 0.0146(9) 0.0028(9)
  C5 0.0464(14) 0.0440(14) 0.0326(12) 0.0090(11) 0.0177(11) 0.0005(11)
  C6 0.0585(16) 0.0342(13) 0.0390(13) -0.0022(11) 0.0133(12) -0.0031(11)
  C7 0.0457(14) 0.0443(14) 0.0403(13) -0.0128(11) 0.0177(11) -0.0001(11)
  C11 0.0455(13) 0.0351(12) 0.0503(14) -0.0029(10) 0.0320(12) 0.0021(11)
  C12 0.0305(11) 0.0296(11) 0.0532(14) -0.0006(9) 0.0202(11) 0.0003(10)
  O11 0.0287(8) 0.0404(9) 0.0338(8) 0.0031(7) 0.0117(6) -0.0007(7)
  C13 0.0277(11) 0.0404(12) 0.0327(12) -0.0057(9) 0.0079(9) 0.0039(10)
  C14 0.0376(12) 0.0300(11) 0.0292(11) -0.0054(9) 0.0079(9) -0.0025(9)
  O12 0.0345(8) 0.0272(8) 0.0421(9) 0.0023(6) 0.0179(7) -0.0014(7)
  C15 0.0394(12) 0.0370(12) 0.0298(11) 0.0060(10) 0.0112(10) -0.0067(10)
  C16 0.0410(13) 0.0434(13) 0.0275(11) 0.0118(10) 0.0163(10) 0.0027(10)
  O13 0.0320(8) 0.0500(10) 0.0283(8) -0.0042(7) 0.0122(6) 0.0077(7)
  C17 0.0344(11) 0.0289(11) 0.0452(13) 0.0060(9) 0.0242(10) 0.0106(10)
  C18 0.0269(11) 0.0300(11) 0.0528(14) 0.0038(9) 0.0153(10) 0.0095(10)
  O14 0.0273(7) 0.0359(8) 0.0323(8) 0.0038(6) 0.0085(6) 0.0056(7)
  C19 0.0310(11) 0.0435(13) 0.0357(12) -0.0074(10) 0.0021(10) 0.0108(11)
  C20 0.0549(15) 0.0321(12) 0.0275(12) -0.0119(11) 0.0050(11) -0.0015(10)
  O15 0.0383(8) 0.0296(8) 0.0313(8) -0.0004(6) 0.0119(7) -0.0058(6)
  C21 0.0479(14) 0.0344(12) 0.0239(11) 0.0139(10) 0.0047(10) -0.0034(9)
  C22 0.0512(14) 0.0383(12) 0.0287(11) 0.0141(11) 0.0210(10) 0.0061(10)
  O16 0.0387(8) 0.0401(9) 0.0281(8) -0.0029(7) 0.0138(7) 0.0043(7)
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 S1 . 1.5818(17) ?
  N1 S2 . 1.5993(17) ?
  S1 O2 . 1.4405(15) ?
  S1 O1 . 1.4580(15) ?
  S1 C1 . 1.756(2) ?
  S2 O3 . 1.4401(16) ?
  S2 O4 . 1.4405(16) ?
  S2 C2 . 1.755(2) ?
  N2 C3 . 1.358(3) ?
  N2 C7 . 1.362(3) ?
  N3 C3 . 1.323(3) ?
  C3 C4 . 1.405(3) ?
  C4 C5 . 1.362(3) ?
  C5 C6 . 1.403(3) ?
  C6 C7 . 1.352(3) ?
  C11 O16 . 1.419(3) ?
  C11 C12 . 1.493(3) ?
  C12 O11 . 1.424(2) ?
  O11 C13 . 1.426(3) ?
  C13 C14 . 1.497(3) ?
  C14 O12 . 1.412(3) ?
  O12 C15 . 1.417(2) ?
  C15 C16 . 1.489(3) ?
  C16 O13 . 1.422(3) ?
  O13 C17 . 1.424(2) ?
  C17 C18 . 1.493(3) ?
  C18 O14 . 1.425(3) ?
  O14 C19 . 1.423(3) ?
  C19 C20 . 1.495(3) ?
  C20 O15 . 1.418(3) ?
  O15 C21 . 1.420(3) ?
  C21 C22 . 1.497(3) ?
  C22 O16 . 1.419(3) ?
_cod_database_code 2008326