#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008379.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_2008379
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  644
_journal_page_last  646
_publ_section_title
;
Amino-11-undecanoic acid cyclic dimer hydrochloride
;
loop_
_publ_author_name
  'Escudero, Encarnacion'
  "Subirana, Jos\'e A."
  'Solans, Xavier'
_chemical_formula_moiety  'C22 H43 N2 O2 . Cl'
_chemical_formula_sum  'C22 H43 Cl N2 O2'
_chemical_formula_weight  403.03
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'F 2 d d'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, -z'
  'x+1/4, -y+1/4, z+1/4'
  'x+1/4, y+1/4, -z+1/4'
  'x, y+1/2, z+1/2'
  'x, -y+1/2, -z+1/2'
  'x+1/4, -y+3/4, z+3/4'
  'x+1/4, y+3/4, -z+3/4'
  'x+1/2, y, z+1/2'
  'x+1/2, -y, -z+1/2'
  'x+3/4, -y+1/4, z+3/4'
  'x+3/4, y+1/4, -z+3/4'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, -z'
  'x+3/4, -y+3/4, z+1/4'
  'x+3/4, y+3/4, -z+1/4'
_cell_length_a  14.627(3)
_cell_length_b  15.834(4)
_cell_length_c  43.135(13)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  9990(4)
_cell_formula_units_Z  16
_cell_measurement_temperature  203.0(10)
_exptl_crystal_density_diffrn  1.072
_diffrn_ambient_temperature  203.0(10)
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
  Cl 0.36036(17) 0.20371(12) -0.11348(4) 0.0499(6) Uani d . 1 . . Cl
  O1 0.5857(3) -0.0453(3) 0.02322(9) 0.0342(12) Uani d . 1 . . O
  O2 1.3808(3) 0.0139(3) 0.02742(10) 0.0408(13) Uani d . 1 . . O
  N1 0.6030(4) -0.0483(4) 0.07323(12) 0.0386(14) Uani d . 1 . . N
  H1N 0.6111 -0.0197 0.0900 0.205(10) Uiso calc R 1 . . H
  N2 1.3740(4) -0.0413(3) 0.07485(11) 0.0294(13) Uani d . 1 . . N
  H2N 1.3727 -0.0856 0.0863 0.205(10) Uiso calc R 1 . . H
  C1 0.5967(4) -0.0098(4) 0.04930(14) 0.0258(15) Uani d . 1 . . C
  C2 0.6110(6) 0.0879(4) 0.04745(18) 0.051(2) Uani d . 1 . . C
  H2 0.5679 0.1121 0.0328 0.205(10) Uiso calc R 1 . . H
  H2A 0.5999 0.1130 0.0676 0.205(10) Uiso calc R 1 . . H
  C3 0.7098(4) 0.1074(5) 0.03694(17) 0.039(2) Uani d . 1 . . C
  H3 0.7246 0.0723 0.0192 0.205(10) Uiso calc R 1 . . H
  H3A 0.7131 0.1659 0.0303 0.205(10) Uiso calc R 1 . . H
  C4 0.7806(5) 0.0926(5) 0.06210(16) 0.042(2) Uani d . 1 . . C
  H4 0.7729 0.0363 0.0706 0.205(10) Uiso calc R 1 . . H
  H4A 0.7713 0.1329 0.0787 0.205(10) Uiso calc R 1 . . H
  C5 0.8789(5) 0.1022(4) 0.04913(16) 0.0368(19) Uani d . 1 . . C
  H5 0.8886 0.0607 0.0329 0.205(10) Uiso calc R 1 . . H
  H5A 0.8857 0.1579 0.0400 0.205(10) Uiso calc R 1 . . H
  C6 0.9503(4) 0.0903(5) 0.07427(17) 0.044(2) Uani d . 1 . . C
  H6 0.9416 0.0356 0.0839 0.205(10) Uiso calc R 1 . . H
  H6A 0.9419 0.1332 0.0901 0.205(10) Uiso calc R 1 . . H
  C7 1.0490(5) 0.0959(5) 0.06156(16) 0.046(2) Uani d . 1 . . C
  H7 1.0590 0.0518 0.0463 0.205(10) Uiso calc R 1 . . H
  H7A 1.0583 0.1501 0.0515 0.205(10) Uiso calc R 1 . . H
  C8 1.1164(5) 0.0857(4) 0.08824(16) 0.043(2) Uani d . 1 . . C
  H8 1.1025 0.0343 0.0995 0.205(10) Uiso calc R 1 . . H
  H8A 1.1100 0.1329 0.1024 0.205(10) Uiso calc R 1 . . H
  C9 1.2163(4) 0.0819(5) 0.07612(16) 0.038(2) Uani d . 1 . . C
  H9 1.2322 0.1350 0.0663 0.205(10) Uiso calc R 1 . . H
  H9A 1.2221 0.0372 0.0609 0.205(10) Uiso calc R 1 . . H
  C10 1.2819(5) 0.0647(5) 0.10402(16) 0.043(2) Uani d . 1 . . C
  H10 1.2877 0.1146 0.1169 0.205(10) Uiso calc R 1 . . H
  H10A 1.2593 0.0185 0.1166 0.205(10) Uiso calc R 1 . . H
  C11 1.3740(6) 0.0417(6) 0.0892(2) 0.076(3) Uani d . 1 . . C
  H11 1.3891 0.0837 0.0736 0.205(10) Uiso calc R 1 . . H
  H11A 1.4212 0.0435 0.1050 0.205(10) Uiso calc R 1 . . H
  C12 1.3756(4) -0.0489(4) 0.04623(13) 0.0235(15) Uani d . 1 . . C
  C13 1.3657(5) -0.1387(4) 0.03214(15) 0.0390(19) Uani d . 1 . . C
  H13 1.3745 -0.1808 0.0482 0.205(10) Uiso calc R 1 . . H
  H13A 1.4119 -0.1473 0.0163 0.205(10) Uiso calc R 1 . . H
  C14 1.2683(4) -0.1485(4) 0.01758(14) 0.0304(17) Uani d . 1 . . C
  H14 1.2544 -0.0995 0.0049 0.205(10) Uiso calc R 1 . . H
  H14A 1.2668 -0.1980 0.0044 0.205(10) Uiso calc R 1 . . H
  C15 1.1955(4) -0.1575(5) 0.04382(16) 0.0373(19) Uani d . 1 . . C
  H15 1.2087 -0.2072 0.0562 0.205(10) Uiso calc R 1 . . H
  H15A 1.1980 -0.1085 0.0573 0.205(10) Uiso calc R 1 . . H
  C16 1.0983(5) -0.1653(5) 0.02937(17) 0.0444(19) Uani d . 1 . . C
  H16 1.0846 -0.1156 0.0170 0.205(10) Uiso calc R 1 . . H
  H16A 1.0952 -0.2145 0.0160 0.205(10) Uiso calc R 1 . . H
  C17 1.0283(5) -0.1737(5) 0.05627(16) 0.037(2) Uani d . 1 . . C
  H17 1.0352 -0.1263 0.0703 0.205(10) Uiso calc R 1 . . H
  H17A 1.0405 -0.2251 0.0678 0.205(10) Uiso calc R 1 . . H
  C18 0.9287(5) -0.1757(5) 0.04375(18) 0.050(2) Uani d . 1 . . C
  H18 0.9178 -0.1254 0.0315 0.205(10) Uiso calc R 1 . . H
  H18A 0.9215 -0.2243 0.0303 0.205(10) Uiso calc R 1 . . H
  C19 0.8582(5) -0.1803(4) 0.06956(15) 0.042(2) Uani d . 1 . . C
  H19 0.8731 -0.1388 0.0853 0.205(10) Uiso calc R 1 . . H
  H19A 0.8605 -0.2357 0.0791 0.205(10) Uiso calc R 1 . . H
  C20 0.7615(4) -0.1639(5) 0.05774(15) 0.0334(19) Uani d . 1 . . C
  H20 0.7580 -0.1075 0.0490 0.205(10) Uiso calc R 1 . . H
  H20A 0.7469 -0.2040 0.0415 0.205(10) Uiso calc R 1 . . H
  C21 0.6928(4) -0.1724(5) 0.08385(16) 0.039(2) Uani d . 1 . . C
  H21 0.7155 -0.1419 0.1018 0.205(10) Uiso calc R 1 . . H
  H21A 0.6881 -0.2315 0.0895 0.205(10) Uiso calc R 1 . . H
  C22 0.5977(5) -0.1395(4) 0.07590(16) 0.0359(18) Uani d . 1 . . C
  H22 0.5770 -0.1638 0.0565 0.205(10) Uiso calc R 1 . . H
  H22A 0.5548 -0.1550 0.0920 0.205(10) Uiso calc R 1 . . H
  H2O 1.375(7) 0.0000 0.0000 0.205(10) Uiso d SR 1 . . H
  H1O 0.586(7) 0.0000 0.0000 0.205(10) Uiso d SR 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
  Cl 0.0593(13) 0.0530(12) 0.0375(9) 0.0028(13) -0.0050(10) 0.0110(11)
  O1 0.035(3) 0.040(3) 0.028(2) 0.004(2) -0.001(2) -0.004(2)
  O2 0.038(3) 0.032(3) 0.053(3) 0.001(2) 0.002(2) 0.016(2)
  N1 0.038(4) 0.046(4) 0.031(3) 0.003(3) 0.002(3) 0.003(3)
  N2 0.019(3) 0.035(3) 0.034(3) -0.002(3) -0.003(3) 0.001(3)
  C1 0.013(4) 0.045(4) 0.019(3) 0.003(3) 0.001(3) -0.011(3)
  C2 0.056(6) 0.036(4) 0.060(5) -0.011(5) -0.005(5) 0.000(4)
  C3 0.038(5) 0.031(4) 0.049(5) 0.004(4) 0.004(4) -0.001(4)
  C4 0.034(5) 0.049(5) 0.043(5) -0.002(4) -0.004(4) 0.002(4)
  C5 0.042(5) 0.031(4) 0.037(4) -0.005(4) -0.005(4) 0.006(3)
  C6 0.032(5) 0.056(5) 0.043(5) -0.012(4) 0.000(4) -0.002(4)
  C7 0.045(6) 0.054(6) 0.038(5) -0.001(4) 0.003(4) 0.009(4)
  C8 0.043(5) 0.032(4) 0.054(5) -0.003(4) -0.005(4) 0.002(3)
  C9 0.034(5) 0.038(5) 0.040(5) -0.003(4) 0.001(4) 0.004(4)
  C10 0.038(5) 0.056(5) 0.036(4) 0.006(4) 0.000(4) -0.008(4)
  C11 0.053(7) 0.072(6) 0.104(7) -0.010(6) -0.019(6) -0.001(6)
  C12 0.011(4) 0.033(4) 0.027(3) 0.006(3) -0.002(3) 0.001(3)
  C13 0.031(5) 0.040(4) 0.047(4) 0.004(4) 0.004(4) 0.005(3)
  C14 0.025(4) 0.041(4) 0.026(4) -0.002(4) 0.003(3) 0.002(3)
  C15 0.027(5) 0.046(5) 0.039(4) -0.003(4) -0.005(4) -0.001(4)
  C16 0.019(4) 0.053(5) 0.061(5) -0.002(4) 0.009(4) -0.002(4)
  C17 0.029(5) 0.045(5) 0.037(4) -0.003(4) 0.007(4) -0.001(3)
  C18 0.041(5) 0.054(6) 0.053(5) -0.002(4) 0.013(4) -0.002(4)
  C19 0.031(5) 0.060(5) 0.035(4) 0.008(5) 0.002(4) -0.006(3)
  C20 0.025(5) 0.045(5) 0.030(4) 0.003(4) 0.002(3) -0.005(4)
  C21 0.030(5) 0.045(5) 0.040(5) 0.001(4) 0.006(4) 0.002(4)
  C22 0.023(5) 0.035(4) 0.050(5) 0.002(4) 0.001(4) -0.006(3)
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
  O1 C1 . 1.268(6) yes
  O1 H1O . 1.2309 ?
  O2 C12 . 1.285(7) yes
  O2 H2O . 1.2050 ?
  N1 C1 . 1.202(7) yes
  N1 C22 . 1.450(8) yes
  N1 H1N . 0.8600 ?
  N2 C12 . 1.241(6) yes
  N2 C11 . 1.453(9) yes
  N2 H2N . 0.8600 ?
  C1 C2 . 1.563(8) ?
  C2 C3 . 1.547(9) ?
  C2 H2 . 0.9700 ?
  C2 H2A . 0.9700 ?
  C3 C4 . 1.518(8) ?
  C3 H3 . 0.9700 ?
  C3 H3A . 0.9700 ?
  C4 C5 . 1.551(9) ?
  C4 H4 . 0.9700 ?
  C4 H4A . 0.9700 ?
  C5 C6 . 1.518(8) ?
  C5 H5 . 0.9700 ?
  C5 H5A . 0.9700 ?
  C6 C7 . 1.546(8) ?
  C6 H6 . 0.9700 ?
  C6 H6A . 0.9700 ?
  C7 C8 . 1.524(8) ?
  C7 H7 . 0.9700 ?
  C7 H7A . 0.9700 ?
  C8 C9 . 1.553(8) ?
  C8 H8 . 0.9700 ?
  C8 H8A . 0.9700 ?
  C9 C10 . 1.563(8) ?
  C9 H9 . 0.9700 ?
  C9 H9A . 0.9700 ?
  C10 C11 . 1.536(9) ?
  C10 H10 . 0.9700 ?
  C10 H10A . 0.9700 ?
  C11 H11 . 0.9700 ?
  C11 H11A . 0.9700 ?
  C12 C13 . 1.552(8) ?
  C13 C14 . 1.565(8) ?
  C13 H13 . 0.9700 ?
  C13 H13A . 0.9700 ?
  C14 C15 . 1.560(8) ?
  C14 H14 . 0.9700 ?
  C14 H14A . 0.9700 ?
  C15 C16 . 1.557(8) ?
  C15 H15 . 0.9700 ?
  C15 H15A . 0.9700 ?
  C16 C17 . 1.553(8) ?
  C16 H16 . 0.9700 ?
  C16 H16A . 0.9700 ?
  C17 C18 . 1.553(9) ?
  C17 H17 . 0.9700 ?
  C17 H17A . 0.9700 ?
  C18 C19 . 1.520(8) ?
  C18 H18 . 0.9700 ?
  C18 H18A . 0.9700 ?
  C19 C20 . 1.525(8) ?
  C19 H19 . 0.9700 ?
  C19 H19A . 0.9700 ?
  C20 C21 . 1.515(8) ?
  C20 H20 . 0.9700 ?
  C20 H20A . 0.9700 ?
  C21 C22 . 1.524(8) ?
  C21 H21 . 0.9700 ?
  C21 H21A . 0.9700 ?
  C22 H22 . 0.9700 ?
  C22 H22A . 0.9700 ?
_cod_database_code 2008379