#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200370.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_2200370
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o524
_journal_page_last  o525
_publ_section_title
;
trans-1,8-bis(2-cyanoethyl)-3S,5S,10R,12R-C-meso-3,5,7,7,10,12,14,14-
octamethyl-1,4,8,11-tetraazacyclotetradecane
;
loop_
_publ_author_name
  'Roy, Tapashi G.'
  'Hazari, Saroj K. S.'
  'Dey, Benu K.'
  'Miah, H. A.'
  'Tiekink, Edward R. T.'
_chemical_formula_moiety  'C24 H46 N6'
_chemical_formula_sum  'C24 H46 N6'
_chemical_formula_iupac  'C24 H46 N6'
_chemical_formula_weight  418.67
_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,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '  +x,1/2-y,1/2+z'
_cell_length_a  7.974(3)
_cell_length_b  17.685(4)
_cell_length_c  9.007(6)
_cell_angle_alpha  90
_cell_angle_beta  98.74(4)
_cell_angle_gamma  90
_cell_volume  1255.4(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.107
_diffrn_ambient_temperature  173
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  .36036(11)  .41055(5)  .14026(11)  .0220(2) Uani d . 1 . . N
  N4  .59827(11)  .53730(5)  .16281(10)  .0219(2) Uani d . 1 . . N
  H4N  .5543  .5522  .0658  .025 Uiso d . 1 . . H
  N12  .8169(2)  .28424(10)  .45658(17)  .0601(4) Uani d . 1 . . N
  C2  .31546(14)  .48660(7)  .18771(13)  .0244(2) Uani d . 1 . . C
  H2A  .2364  .4811  .2618  .0438(10) Uiso calc R 1 . . H
  H2B  .2535  .5131  .0992  .0438(10) Uiso calc R 1 . . H
  C3  .46374(14)  .53685(7)  .25718(13)  .0265(2) Uani d . 1 . . C
  H3  .5117  .5152  .3572  .0350(8) Uiso calc R 1 . . H
  C3'  .38959(19)  .61482(9)  .2834(2)  .0461(4) Uani d . 1 . . C
  H3A  .4808  .6487  .3278  .0526(11) Uiso calc R 1 . . H
  H3B  .3056  .6099  .3517  .0526(11) Uiso calc R 1 . . H
  H3C  .3349  .6357  .1873  .0526(11) Uiso calc R 1 . . H
  C5  .74362(15)  .58700(7)  .21402(13)  .0266(2) Uani d . 1 . . C
  H5  .7006  .6387  .2326  .0350(8) Uiso calc R 1 . . H
  C5'  .84607(18)  .55706(10)  .35956(15)  .0426(4) Uani d . 1 . . C
  H5A  .7727  .5539  .4373  .0526(11) Uiso calc R 1 . . H
  H5B  .9408  .5914  .3928  .0526(11) Uiso calc R 1 . . H
  H5C  .8903  .5067  .3418  .0526(11) Uiso calc R 1 . . H
  C6  .85799(14)  .59193(7)  .09233(13)  .0255(2) Uani d . 1 . . C
  H6A  .8898  .5398  .0681  .0438(10) Uiso calc R 1 . . H
  H6B  .9636  .6182  .1361  .0438(10) Uiso calc R 1 . . H
  C7  .78791(14)  .63197(6)  -.05734(14)  .0251(2) Uani d . 1 . . C
  C7'  .93405(16)  .63931(8)  -.15048(16)  .0338(3) Uani d . 1 . . C
  H7A  .9718  .5888  -.1757  .0526(11) Uiso calc R 1 . . H
  H7B 1.0289  .6665  -.0919  .0526(11) Uiso calc R 1 . . H
  H7C  .8944  .6673  -.2431  .0526(11) Uiso calc R 1 . . H
  C7''  .73113(18)  .71188(7)  -.01892(18)  .0363(3) Uani d . 1 . . C
  H7D  .6383  .7081  .0406  .0526(11) Uiso calc R 1 . . H
  H7E  .6921  .7396  -.1120  .0526(11) Uiso calc R 1 . . H
  H7F  .8268  .7388  .0391  .0526(11) Uiso calc R 1 . . H
  C10  .45731(14)  .36813(7)  .26500(13)  .0287(3) Uani d . 1 . . C
  H10A  .3976  .3204  .2808  .0438(10) Uiso calc R 1 . . H
  H10B  .4663  .3983  .3585  .0438(10) Uiso calc R 1 . . H
  C11  .63533(15)  .35045(8)  .22959(15)  .0308(3) Uani d . 1 . . C
  H11A  .6257  .3175  .1399  .0438(10) Uiso calc R 1 . . H
  H11B  .6910  .3981  .2061  .0438(10) Uiso calc R 1 . . H
  C12  .73976(17)  .31303(8)  .35538(16)  .0357(3) Uani d . 1 . . C
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  .0184(4)  .0228(4)  .0248(4)  .0001(3)  .0034(3)  .0033(3)
  N4  .0208(4)  .0248(4)  .0197(4)  -.0030(3)  .0019(3)  -.0014(3)
  N12  .0558(9)  .0729(11)  .0495(8)  .0318(8)  .0010(7)  .0124(7)
  C2  .0216(5)  .0264(5)  .0256(5)  -.0004(4)  .0052(4)  -.0016(4)
  C3  .0257(5)  .0332(6)  .0211(5)  -.0038(4)  .0053(4)  -.0049(4)
  C3'  .0362(7)  .0441(8)  .0614(10)  -.0064(6)  .0187(7)  -.0289(7)
  C5  .0233(5)  .0288(6)  .0268(5)  -.0042(4)  .0004(4)  -.0059(4)
  C5'  .0337(7)  .0640(10)  .0268(6)  -.0077(6)  -.0057(5)  -.0013(6)
  C6  .0188(5)  .0268(6)  .0300(6)  -.0025(4)  .0010(4)  -.0037(4)
  C7  .0202(5)  .0222(5)  .0336(6)  -.0024(4)  .0060(4)  .0002(4)
  C7'  .0260(6)  .0337(6)  .0441(7)  -.0068(5)  .0128(5)  .0012(5)
  C7''  .0366(7)  .0212(6)  .0515(8)  -.0002(5)  .0075(6)  -.0017(5)
  C10  .0241(5)  .0344(6)  .0286(6)  .0052(4)  .0069(4)  .0097(5)
  C11  .0240(5)  .0345(6)  .0345(6)  .0065(5)  .0064(5)  .0078(5)
  C12  .0308(6)  .0362(7)  .0401(7)  .0093(5)  .0054(5)  .0030(6)
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 C2 . 1.4719(15) yes
  N1 C7 3_665 1.5010(15) yes
  N1 C10 . 1.4693(16) yes
  N4 C3 . 1.4665(16) yes
  N4 C5 . 1.4718(15) yes
  N12 C12 . 1.139(2) yes
  C2 C3 . 1.5344(17) no
  C3 C3' . 1.5326(19) no
  C5 C6 . 1.5311(18) no
  C5 C5' . 1.5299(19) no
  C6 C7 . 1.5498(18) no
  C7 N1 3_665 1.5010(15) no
  C7 C7'' . 1.5393(17) no
  C7 C7' . 1.5414(17) no
  C10 C11 . 1.5337(17) no
  C11 C12 . 1.4589(19) no