data_2200387
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o690
_journal_page_last  o691
_publ_section_title
;
Tris(2-succinamidoethyl)amine hydrate (1/0.075)
;
loop_
_publ_author_name
  'Blake, Alexander J.'
  'Doble, Dan M. J.'
  'Li, Wan-Sheung'
  'Schr\"oder, Martin'
_chemical_formula_moiety  'C18 H24 N4 O6, 0.075H2 O'
_chemical_formula_sum  'C18 H24.15 N4 O6.075'
_chemical_formula_iupac  'C18 H24 N4 O6, 0.075H2 O'
_chemical_formula_weight  393.67
_symmetry_cell_setting  Trigonal
_symmetry_space_group_name_H-M  'R -3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a  13.200(2)
_cell_length_b  13.200(2)
_cell_length_c  18.874(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  2848.0(10)
_cell_formula_units_Z  6
_cell_measurement_temperature  210(2)
_exptl_crystal_density_diffrn  1.376
_diffrn_ambient_temperature  210(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
  N  .6667  .3333  .1103(3)  .0243(12) Uani d S 1 . . N
  C1  .7327(3)  .4542(3)  .13715(19)  .0278(9) Uani d . 1 . . C
  H1A  .7475  .4519  .1878  .033 Uiso calc R 1 . . H
  H1B  .6841  .4907  .1320  .033 Uiso calc R 1 . . H
  C2  .8483(3)  .5302(3)  .10021(19)  .0312(10) Uani d . 1 . . C
  H2A  .8935  .6022  .1276  .037 Uiso calc R 1 . . H
  H2B  .8926  .4889  .0995  .037 Uiso calc R 1 . . H
  N3  .8358(3)  .5608(3)  .02792(15)  .0252(8) Uani d . 1 . . N
  C4  .8483(3)  .5087(3)  -.0324(2)  .0312(10) Uani d . 1 . . C
  O4  .8693(3)  .4293(3)  -.03229(16)  .0481(9) Uani d . 1 . . O
  C5  .8325(4)  .5687(4)  -.0957(2)  .0371(10) Uani d . 1 . . C
  H5A  .7677  .5124  -.1253  .045 Uiso calc R 1 . . H
  H5B  .9039  .6060  -.1244  .045 Uiso calc R 1 . . H
  C6  .8059(4)  .6595(4)  -.0659(2)  .0336(10) Uani d . 1 . . C
  H6A  .8649  .7382  -.0811  .040 Uiso calc R 1 . . H
  H6B  .7287  .6443  -.0815  .040 Uiso calc R 1 . . H
  C7  .8088(3)  .6474(3)  .0129(2)  .0307(9) Uani d . 1 . . C
  O7  .7909(3)  .7015(3)  .05829(15)  .0442(9) Uani d . 1 . . O
  O1W  .6667  .3333  .3333  .08(3) Uiso d SP  .15 . . 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
  N  .0255(18)  .0255(18)  .022(3)  .0128(9)  .000  .000
  C1  .031(2)  .028(2)  .025(2)  .0145(18)  .0005(17)  -.0033(17)
  C2  .030(2)  .031(2)  .031(2)  .0130(19)  -.0047(18)  .0020(18)
  N3  .0265(18)  .0225(17)  .0245(17)  .0107(14)  -.0005(14)  .0003(14)
  C4  .021(2)  .029(2)  .038(2)  .0079(17)  .0009(17)  -.0076(18)
  O4  .058(2)  .0395(18)  .058(2)  .0326(17)  .0079(17)  -.0028(16)
  C5  .036(2)  .044(3)  .032(2)  .020(2)  -.003(2)  -.001(2)
  C6  .031(2)  .033(2)  .035(2)  .015(2)  -.0010(18)  .0086(19)
  C7  .026(2)  .023(2)  .040(2)  .0103(18)  -.0011(18)  -.0014(18)
  O7  .058(2)  .0383(18)  .0453(19)  .0312(17)  -.0014(15)  -.0080(15)
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
  N C1 3_665 1.474(4) ?
  N C1 . 1.474(4) ?
  N C1 2_655 1.474(4) ?
  C1 C2 . 1.513(5) ?
  C2 N3 . 1.455(4) ?
  N3 C4 . 1.381(5) ?
  N3 C7 . 1.387(5) ?
  C4 O4 . 1.210(5) ?
  C4 C5 . 1.505(5) ?
  C5 C6 . 1.515(5) ?
  C6 C7 . 1.499(5) ?
  C7 O7 . 1.211(5) ?
  C1 H1A .  .9800 ?
  C1 H1B .  .9800 ?
  C2 H2A .  .9800 ?
  C2 H2B .  .9800 ?
  C5 H5A .  .9800 ?
  C5 H5B .  .9800 ?
  C6 H6A .  .9800 ?
  C6 H6B .  .9800 ?