data_2200866
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o167
_journal_page_last  o169
_publ_section_title
;
1,6-Bis(1-benzimidazolyl)hexane trihydrate
;
loop_
_publ_author_name
  'Cai, Yuepeng'
  'Zhou, Zhongyuan'
  'Qiu, Liqin'
  'Kang, Beisheng'
  'Chan, Albert S. C.'
_chemical_formula_moiety  'C20 H22 N4, 3H2 O'
_chemical_formula_sum  'C20 H28 N4 O3'
_chemical_formula_iupac  'C20 H22 N4, 3H2 O'
_chemical_formula_weight  372.46
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P c c n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y, z-1/2'
_cell_length_a  14.4368(19)
_cell_length_b  16.426(2)
_cell_length_c  8.3834(12)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1988.0(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.244
_diffrn_ambient_temperature  294(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  .60971(17)  .07536(14)  .4371(3)  .0481(7) Uani d . 1 . . N
  N2  .66711(18)  .00600(15)  .6445(3)  .0563(8) Uani d . 1 . . N
  C1  .5552(2)  .09565(16)  .5667(4)  .0426(7) Uani d . 1 . . C
  C2  .4790(2)  .1454(2)  .5804(4)  .0596(9) Uani d . 1 . . C
  H2  .4544  .1731  .4934  .072 Uiso calc R 1 . . H
  C3  .4412(2)  .1517(2)  .7310(5)  .0669(10) Uani d . 1 . . C
  H3  .3894  .1844  .7461  .080 Uiso calc R 1 . . H
  C4  .4782(3)  .1107(2)  .8605(4)  .0688(10) Uani d . 1 . . C
  H4  .4517  .1175  .9607  .083 Uiso calc R 1 . . H
  C5  .5533(2)  .06041(19)  .8437(4)  .0589(9) Uani d . 1 . . C
  H5  .5774  .0323  .9306  .071 Uiso calc R 1 . . H
  C6  .5922(2)  .05269(17)  .6942(4)  .0462(8) Uani d . 1 . . C
  C7  .6731(2)  .02234(19)  .4911(4)  .0557(9) Uani d . 1 . . C
  H7  .7177  -.0010  .4254  .067 Uiso calc R 1 . . H
  C8  .6003(2)  .10721(19)  .2749(3)  .0579(9) Uani d . 1 . . C
  H8A  .5358  .1038  .2429  .069 Uiso calc R 1 . . H
  H8B  .6361  .0734  .2027  .069 Uiso calc R 1 . . H
  C9  .6323(2)  .19400(18)  .2594(4)  .0532(9) Uani d . 1 . . C
  H9A  .6023  .2261  .3416  .064 Uiso calc R 1 . . H
  H9B  .6119  .2148  .1570  .064 Uiso calc R 1 . . H
  C10  .7354(2)  .20608(16)  .2726(3)  .0493(8) Uani d . 1 . . C
  H10A  .7569  .1807  .3703  .059 Uiso calc R 1 . . H
  H10B  .7653  .1786  .1841  .059 Uiso calc R 1 . . H
  O1W  .17220(19)  .34376(14)  .2394(3)  .0789(8) Uani d D 1 . . O
  O2W  .2500  .2500  .4876(4)  .0740(10) Uani d SD 1 . . O
  H1O1  .186(3)  .398(2)  .250(6)  .177(14) Uiso d D 1 . . H
  H2O1  .203(3)  .312(3)  .311(6)  .177(14) Uiso d D 1 . . H
  H1O2  .283(3)  .285(3)  .550(5)  .177(14) Uiso d 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  .0598(17)  .0459(15)  .0387(16)  -.0055(13)  -.0008(14)  .0015(13)
  N2  .0693(19)  .0455(16)  .0540(19)  .0002(14)  -.0004(15)  .0022(14)
  C1  .0488(19)  .0430(17)  .0361(18)  -.0070(15)  -.0004(16)  -.0025(16)
  C2  .050(2)  .067(2)  .061(2)  -.0029(18)  -.0050(19)  -.001(2)
  C3  .054(2)  .067(2)  .080(3)  .0044(18)  .013(2)  -.001(2)
  C4  .076(3)  .071(3)  .059(3)  -.008(2)  .022(2)  .002(2)
  C5  .073(2)  .058(2)  .045(2)  -.013(2)  -.0022(19)  .0072(18)
  C6  .054(2)  .0399(17)  .045(2)  -.0047(16)  .0024(17)  .0006(15)
  C7  .061(2)  .048(2)  .059(3)  -.0009(17)  .0100(18)  -.0031(18)
  C8  .069(2)  .065(2)  .039(2)  -.0150(18)  -.0051(17)  .0061(16)
  C9  .059(2)  .057(2)  .0432(19)  -.0057(17)  -.0048(16)  .0084(16)
  C10  .055(2)  .0486(17)  .0444(19)  .0006(16)  -.0031(16)  .0014(14)
  O1W  .102(2)  .0681(17)  .0663(18)  .0143(15)  .0000(14)  -.0056(15)
  O2W  .103(3)  .068(2)  .051(2)  -.009(2)  .000  .000
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 C7 . 1.342(4) ?
  N1 C1 . 1.382(3) ?
  N1 C8 . 1.464(3) ?
  N2 C7 . 1.316(4) ?
  N2 C6 . 1.390(3) ?
  C1 C2 . 1.376(4) ?
  C1 C6 . 1.388(4) ?
  C2 C3 . 1.379(4) ?
  C2 H2 .  .93 ?
  C3 C4 . 1.384(4) ?
  C3 H3 .  .93 ?
  C4 C5 . 1.370(4) ?
  C4 H4 .  .93 ?
  C5 C6 . 1.378(4) ?
  C5 H5 .  .93 ?
  C7 H7 .  .93 ?
  C8 C9 . 1.504(4) ?
  C8 H8A .  .97 ?
  C8 H8B .  .97 ?
  C9 C10 . 1.506(4) ?
  C9 H9A .  .97 ?
  C9 H9B .  .97 ?
  C10 C10 2_655 1.503(5) ?
  C10 H10A .  .97 ?
  C10 H10B .  .97 ?
  O1W H1O1 .  .92(3) ?
  O1W H2O1 .  .91(3) ?
  O2W H1O2 .  .91(3) ?