data_2007271
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_publ_section_title
;
1,4-Bis(2-aminobenzyl)-1,4-diazacyclohexane
;
loop_
_publ_author_name
  'Li, Wan-Sheung'
  'Vatsadze, Sergei V.'
  'Blake, Alexander J.'
  'Mountford, Philip'
_chemical_formula_moiety  'C18 H24 N4'
_chemical_formula_sum  'C18 H24 N4'
_chemical_formula_weight  296.41
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  6.5694(15)
_cell_length_b  8.917(2)
_cell_length_c  13.696(3)
_cell_angle_alpha  90.00
_cell_angle_beta  96.14(3)
_cell_angle_gamma  90.00
_cell_volume  797.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.234
_diffrn_ambient_temperature  150(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  .1909(2)  .29660(15)  .14268(9)  .0274(3) Uani d . 1 . . N
  H1N  .072(3)  .346(2)  .1249(13)  .038(3) Uiso d . 1 . . H
  H2N  .252(3)  .253(2)  .0928(13)  .038(3) Uiso d . 1 . . H
  C1  .3707(2)  .04204(16)  .34530(10)  .0253(4) Uani d . 1 . . C
  H1  .487(3)  -.025(2)  .3622(12)  .034(2) Uiso d . 1 . . H
  N2  .48353(18)  .07982(13)  .08989(8)  .0216(3) Uani d . 1 . . N
  C2  .2223(2)  .06272(17)  .40913(11)  .0291(4) Uani d . 1 . . C
  H2  .232(2)  .0088(19)  .4721(13)  .034(2) Uiso d . 1 . . H
  C3  .0635(2)  .16221(18)  .38334(11)  .0297(4) Uani d . 1 . . C
  H3  -.042(3)  .1795(19)  .4288(12)  .034(2) Uiso d . 1 . . H
  C4  .0513(2)  .23785(18)  .29460(11)  .0272(4) Uani d . 1 . . C
  H4  -.062(3)  .3110(19)  .2766(12)  .034(2) Uiso d . 1 . . H
  C5  .1986(2)  .21615(16)  .22956(10)  .0222(3) Uani d . 1 . . C
  C6  .3632(2)  .11776(16)  .25615(10)  .0215(3) Uani d . 1 . . C
  C7  .5415(2)  .10758(18)  .19526(10)  .0245(4) Uani d . 1 . . C
  H71  .616(2)  .2061(19)  .1998(12)  .0299(17) Uiso d . 1 . . H
  H72  .642(2)  .0293(19)  .2245(12)  .0299(17) Uiso d . 1 . . H
  C8  .3953(2)  -.06973(17)  .07290(11)  .0272(4) Uani d . 1 . . C
  H81  .493(3)  -.1511(19)  .0981(12)  .0299(17) Uiso d . 1 . . H
  H82  .273(3)  -.0775(18)  .1092(12)  .0299(17) Uiso d . 1 . . H
  C9  .6634(2)  .09471(19)  .03607(11)  .0278(4) Uani d . 1 . . C
  H91  .719(2)  .2001(19)  .0479(12)  .0299(17) Uiso d . 1 . . H
  H92  .774(2)  .0200(19)  .0605(12)  .0299(17) 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  .0277(7)  .0309(7)  .0237(7)  .0062(6)  .0027(5)  .0031(5)
  C1  .0318(8)  .0215(8)  .0218(7)  -.0004(6)  -.0009(6)  -.0024(6)
  N2  .0244(6)  .0213(6)  .0197(6)  -.0027(5)  .0054(5)  -.0017(5)
  C2  .0409(9)  .0263(8)  .0205(8)  -.0062(7)  .0048(7)  -.0007(6)
  C3  .0302(9)  .0342(9)  .0260(8)  -.0062(7)  .0097(6)  -.0075(7)
  C4  .0223(8)  .0305(8)  .0286(8)  -.0007(6)  .0016(6)  -.0049(7)
  C5  .0223(7)  .0230(8)  .0209(7)  -.0045(6)  .0000(6)  -.0031(6)
  C6  .0243(8)  .0203(7)  .0197(7)  -.0034(6)  .0010(6)  -.0048(6)
  C7  .0244(8)  .0270(8)  .0216(8)  -.0004(6)  .0006(6)  -.0021(6)
  C8  .0342(9)  .0244(8)  .0249(8)  -.0068(7)  .0114(7)  -.0011(6)
  C9  .0265(8)  .0308(9)  .0274(8)  -.0086(7)  .0084(7)  -.0060(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 C5 . 1.3857(19) ?
  N1 H1N .  .904(19) ?
  N1 H2N .  .915(19) ?
  C1 C2 . 1.389(2) ?
  C1 C6 . 1.392(2) ?
  C1 H1 .  .977(18) ?
  N2 C8 . 1.4626(19) ?
  N2 C9 . 1.4638(18) ?
  N2 C7 . 1.4736(18) ?
  C2 C3 . 1.386(2) ?
  C2 H2 .  .984(17) ?
  C3 C4 . 1.385(2) ?
  C3 H3 .  .990(17) ?
  C4 C5 . 1.397(2) ?
  C4 H4 .  .998(18) ?
  C5 C6 . 1.410(2) ?
  C6 C7 . 1.511(2) ?
  C7 H71 . 1.004(17) ?
  C7 H72 . 1.012(17) ?
  C8 C9 3_655 1.517(2) ?
  C8 H81 . 1.003(17) ?
  C8 H82 .  .993(16) ?
  C9 C8 3_655 1.517(2) ?
  C9 H91 . 1.015(17) ?
  C9 H92 . 1.015(17) ?