#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007067.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_2007067
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  365
_journal_page_last  367
_publ_section_title
;
1,4-Bis[3-(N-cyclohexyliminomethyl)-2-hydroxy-5-methylbenzyl]piperazine
;
loop_
_publ_author_name
  'Thirumurugan, R.'
  'Shanmuga Sundara Raj, S.'
  'Shanmugam, G.'
  'Chinnakali, Kandasamy'
  'Razak, Ibrahim Abdul'
  'Fun, Hoong-Kun'
  'Marappan, M.'
  'Kandaswamy, M.'
_chemical_formula_moiety  'C34 H48 N4 O2'
_chemical_formula_sum  'C34 H48 N4 O2'
_chemical_formula_weight  544.76
_chemical_melting_point  208\%C
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  11.4598(10)
_cell_length_b  12.5892(11)
_cell_length_c  11.1347(12)
_cell_angle_alpha  90.00
_cell_angle_beta  97.996(7)
_cell_angle_gamma  90.00
_cell_volume  1590.8(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.137
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .043
_refine_ls_wR_factor_obs  .105
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .27216(10)  -.08552(11)  -.36285(11)  .0733(4) Uani d . 1 . O
  N1  .29332(12)  -.13104(12)  -.58943(12)  .0661(4) Uani d . 1 . N
  N2  .05156(11)  -.05390(10)  -.09307(11)  .0574(4) Uani d . 1 . N
  C1  .15628(13)  -.11031(12)  -.39180(14)  .0542(4) Uani d . 1 . C
  C2  .10999(13)  -.14335(12)  -.50877(14)  .0546(4) Uani d . 1 . C
  C3  -.00925(15)  -.16799(14)  -.5333(2)  .0599(4) Uani d . 1 . C
  C4  -.08319(14)  -.16207(13)  -.4462(2)  .0605(4) Uani d . 1 . C
  C5  -.03322(14)  -.13063(13)  -.3298(2)  .0586(4) Uani d . 1 . C
  C6  .08454(13)  -.10343(12)  -.30081(14)  .0552(4) Uani d . 1 . C
  C7  -.2124(2)  -.1869(3)  -.4743(3)  .0886(7) Uani d . 1 . C
  C8  .1848(2)  -.15384(14)  -.6038(2)  .0591(4) Uani d . 1 . C
  C9  .3580(2)  -.1443(2)  -.6932(2)  .0665(5) Uani d . 1 . C
  C10  .3971(3)  -.0376(2)  -.7335(2)  .0891(7) Uani d . 1 . C
  C11  .4650(3)  -.0487(2)  -.8413(3)  .1028(8) Uani d . 1 . C
  C12  .5680(2)  -.1246(2)  -.8126(3)  .0955(8) Uani d . 1 . C
  C13  .5304(2)  -.2301(2)  -.7684(2)  .0912(7) Uani d . 1 . C
  C14  .4610(2)  -.2184(2)  -.6619(2)  .0800(6) Uani d . 1 . C
  C15  .1380(2)  -.0684(2)  -.1757(2)  .0668(5) Uani d . 1 . C
  C16  -.0110(2)  .0463(2)  -.1146(2)  .0657(5) Uani d . 1 . C
  C17  .1048(2)  -.0574(2)  .03336(15)  .0652(5) Uani d . 1 . C
  H1O1  .3023(17)  -.0942(16)  -.4292(19)  .092(7) Uiso d . 1 . H
  H3  -.0388(13)  -.1900(12)  -.6112(15)  .057(4) Uiso d . 1 . H
  H5  -.0832(13)  -.1302(12)  -.2680(14)  .058(4) Uiso d . 1 . H
  H7A  -.226(2)  -.249(2)  -.527(2)  .137(10) Uiso d . 1 . H
  H7B  -.240(2)  -.224(3)  -.413(3)  .156(12) Uiso d . 1 . H
  H7C  -.260(3)  -.126(3)  -.491(3)  .190(15) Uiso d . 1 . H
  H8  .1437(13)  -.1821(13)  -.6798(16)  .067(5) Uiso d . 1 . H
  H9  .3005(14)  -.1753(14)  -.7610(16)  .078(5) Uiso d . 1 . H
  H10A  .4507(19)  -.0117(18)  -.664(2)  .103(8) Uiso d . 1 . H
  H10B  .324(2)  .0101(19)  -.753(2)  .119(8) Uiso d . 1 . H
  H11A  .495(2)  .023(2)  -.859(3)  .153(11) Uiso d . 1 . H
  H11B  .415(2)  -.082(2)  -.913(2)  .122(9) Uiso d . 1 . H
  H12A  .6081(18)  -.1338(16)  -.882(2)  .099(6) Uiso d . 1 . H
  H12B  .6268(19)  -.1006(18)  -.746(2)  .108(8) Uiso d . 1 . H
  H13A  .4747(18)  -.2625(18)  -.8380(19)  .103(7) Uiso d . 1 . H
  H13B  .605(2)  -.280(2)  -.743(2)  .136(9) Uiso d . 1 . H
  H14A  .428(2)  -.291(2)  -.636(2)  .125(8) Uiso d . 1 . H
  H14B  .5098(18)  -.1885(17)  -.595(2)  .100(7) Uiso d . 1 . H
  H15A  .1848(16)  -.0028(15)  -.1837(17)  .084(6) Uiso d . 1 . H
  H15B  .1985(18)  -.1257(17)  -.1404(19)  .107(7) Uiso d . 1 . H
  H16A  -.0481(14)  .0465(13)  -.1997(16)  .074(5) Uiso d . 1 . H
  H16B  .0462(15)  .1061(15)  -.0976(17)  .081(6) Uiso d . 1 . H
  H17A  .1680(15)  .0010(15)  .0487(16)  .080(6) Uiso d . 1 . H
  H17B  .1472(15)  -.1286(15)  .0467(16)  .084(6) 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
  O1  .0550(7)  .1032(10)  .0625(8)  -.0068(6)  .0112(6)  -.0162(7)
  N1  .0603(9)  .0854(10)  .0545(8)  .0030(7)  .0145(7)  -.0053(7)
  N2  .0637(8)  .0640(8)  .0442(7)  .0112(6)  .0066(6)  -.0020(6)
  C1  .0496(9)  .0589(9)  .0541(9)  .0014(7)  .0074(7)  -.0018(7)
  C2  .0577(9)  .0567(9)  .0500(9)  .0055(7)  .0096(7)  .0011(7)
  C3  .0613(10)  .0675(10)  .0496(9)  .0004(8)  .0026(8)  -.0039(8)
  C4  .0553(9)  .0647(10)  .0618(10)  -.0020(8)  .0090(8)  -.0018(8)
  C5  .0588(10)  .0607(10)  .0594(10)  .0030(8)  .0191(9)  .0016(8)
  C6  .0563(9)  .0578(9)  .0522(9)  .0029(7)  .0103(8)  -.0015(7)
  C7  .0604(12)  .112(2)  .093(2)  -.0134(13)  .0091(12)  -.010(2)
  C8  .0620(11)  .0647(10)  .0505(10)  .0056(8)  .0071(8)  -.0008(8)
  C9  .0614(10)  .0830(13)  .0574(10)  .0013(9)  .0163(9)  -.0081(10)
  C10  .105(2)  .085(2)  .085(2)  .0116(14)  .0414(14)  .0060(13)
  C11  .128(2)  .098(2)  .095(2)  .002(2)  .062(2)  .005(2)
  C12  .083(2)  .116(2)  .097(2)  -.0181(14)  .0450(14)  -.0259(15)
  C13  .0776(14)  .099(2)  .103(2)  .0057(13)  .0370(14)  -.0136(14)
  C14  .0730(13)  .0860(15)  .0853(15)  .0099(11)  .0260(12)  -.0016(12)
  C15  .0625(11)  .0814(13)  .0576(10)  -.0008(10)  .0119(9)  -.0109(10)
  C16  .0881(13)  .0633(11)  .0452(10)  .0111(10)  .0077(9)  .0051(8)
  C17  .0709(12)  .0706(12)  .0515(10)  .0177(10)  -.0006(9)  -.0042(9)
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 . 1.358(2) yes
  N1 C8 . 1.265(2) yes
  N1 C9 . 1.467(2) yes
  N2 C16 . 1.454(2) yes
  N2 C17 . 1.455(2) yes
  N2 C15 . 1.455(2) yes
  C1 C6 . 1.393(2) ?
  C1 C2 . 1.399(2) ?
  C2 C3 . 1.391(2) ?
  C2 C8 . 1.457(2) yes
  C3 C4 . 1.375(2) ?
  C4 C5 . 1.399(2) ?
  C4 C7 . 1.503(3) ?
  C5 C6 . 1.386(2) ?
  C6 C15 . 1.507(2) yes
  C9 C10 . 1.503(3) ?
  C9 C14 . 1.506(3) ?
  C10 C11 . 1.526(3) ?
  C11 C12 . 1.518(4) ?
  C12 C13 . 1.500(3) ?
  C13 C14 . 1.524(3) ?
  C16 C17 3 1.505(2) ?
  C17 C16 3 1.505(2) ?