#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007069.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_2007069
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  433
_journal_page_last  436
_publ_section_title
;
Inclusion Complex of
rac-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane
 with  Hydrochloride
and Water
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Simonov, Yurii A.'
  'Bocelli, Gabriele'
  'Fonari, Marina S.'
  'Ganin, Edward V.'
  'Popkov, Yurii A.'
_chemical_formula_moiety  'C16 H38 N4 Cl2 3(H2 O)'
_chemical_formula_sum  'C16 H44 Cl2 N4 O3'
_chemical_formula_iupac  'C16 H38 N4 2+ , 2Cl- , 3H2 O'
_chemical_formula_weight  411.45
_chemical_melting_point  300
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  18.123(4)
_cell_length_b  7.924(2)
_cell_length_c  17.732(4)
_cell_angle_alpha  90.00
_cell_angle_beta  111.11(3)
_cell_angle_gamma  90.00
_cell_volume  2375.5(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.150
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0372
_refine_ls_wR_factor_obs  .0951
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
  Cl1  .03806(5)  .20361(10)  .61348(5)  .0737(3) Uani d . 1 . Cl
  N1  .08938(10)  .6888(2)  .74331(10)  .0403(5) Uani d . 1 . N
  H1A  .06987(10)  .7900(2)  .75041(10)  .048 Uiso d R 1 . H
  N2  -.05345(10)  .5283(2)  .63500(10)  .0407(5) Uani d . 1 . N
  H2A  -.03114(10)  .4286(2)  .63051(10)  .049 Uiso d R 1 . H
  H2B  -.04736(10)  .5545(2)  .68844(10)  .049 Uiso d R 1 . H
  C1  .18294(14)  .6648(3)  .88516(14)  .0483(6) Uani d . 1 . C
  H11  .15808(14)  .7792(3)  .90133(14)  .058 Uiso d R 1 . H
  H12  .24488(14)  .6393(3)  .91233(14)  .058 Uiso d R 1 . H
  C2  .17432(13)  .6832(3)  .79597(15)  .0499(6) Uani d . 1 . C
  H21  .19633(13)  .5840(3)  .78118(15)  .060 Uiso d R 1 . H
  C21  .2208(2)  .8354(5)  .7848(2)  .0800(10) Uani d . 1 . C
  H21A  .2154(2)  .8458(5)  .7291(2)  .096 Uiso d R 1 . H
  H21B  .2010(2)  .9356(5)  .8014(2)  .096 Uiso d R 1 . H
  H21C  .2756(2)  .8209(5)  .8176(2)  .096 Uiso d R 1 . H
  C3  .07616(14)  .6617(3)  .65736(13)  .0491(6) Uani d . 1 . C
  H3A  .09861(14)  .5553(3)  .65112(13)  .059 Uiso d R 1 . H
  H3B  .10234(14)  .7490(3)  .63894(13)  .059 Uiso d R 1 . H
  C4  -.01167(14)  .6619(3)  .60675(14)  .0488(6) Uani d . 1 . C
  H4A  -.03374(14)  .7700(3)  .61121(14)  .059 Uiso d R 1 . H
  H4B  -.01937(14)  .6433(3)  .55093(14)  .059 Uiso d R 1 . H
  C5  -.14316(13)  .5109(3)  .59343(14)  .0448(6) Uani d . 1 . C
  C51  -.1639(2)  .5001(4)  .50194(14)  .0619(8) Uani d . 1 . C
  H51A  -.2202(2)  .4902(4)  .47509(14)  .074 Uiso d R 1 . H
  H51B  -.1457(2)  .6002(4)  .48363(14)  .074 Uiso d R 1 . H
  H51C  -.1385(2)  .4032(4)  .48978(14)  .074 Uiso d R 1 . H
  C52  -.1651(2)  .3467(3)  .6252(2)  .0584(7) Uani d . 1 . C
  H52A  -.2211(2)  .3284(3)  .6013(2)  .070 Uiso d R 1 . H
  H52B  -.1378(2)  .2547(3)  .6116(2)  .070 Uiso d R 1 . H
  H52C  -.1497(2)  .3536(3)  .6829(2)  .070 Uiso d R 1 . H
  O1W  .0000 1.0090(4)  .7500  .0985(11) Uani d S 1 . O
  H1W1  -.0075 1.0754(4)  .7890  .118 Uiso d R 1 . H
  O2W  -.12233(13)  .0212(3)  .4854(2)  .0949(8) Uani d . 1 . O
  H1W2  -.10657(13)  -.0437(3)  .4505(2)  .114 Uiso d R 1 . H
  H2W2  -.07710(13)  .0701(3)  .5243(2)  .114 Uiso d R 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
  Cl1  .0834(6)  .0642(5)  .0835(6)  .0135(4)  .0420(4)  -.0037(4)
  N1  .0378(11)  .0474(11)  .0396(10)  .0018(9)  .0185(8)  .0005(9)
  N2  .0405(11)  .0452(11)  .0380(10)  .0042(9)  .0159(9)  -.0020(9)
  C1  .0381(13)  .055(2)  .0481(15)  -.0050(11)  .0112(11)  .0001(12)
  C2  .0371(13)  .062(2)  .0539(15)  -.0058(12)  .0206(12)  .0037(12)
  C21  .061(2)  .108(3)  .070(2)  -.033(2)  .023(2)  .013(2)
  C3  .0468(14)  .066(2)  .0417(13)  -.0075(12)  .0244(11)  -.0035(12)
  C4  .051(2)  .058(2)  .0414(13)  -.0023(12)  .0218(12)  .0030(11)
  C5  .0359(13)  .0519(14)  .0433(13)  .0001(11)  .0106(10)  -.0034(12)
  C51  .056(2)  .079(2)  .0436(15)  .0041(15)  .0091(12)  -.0088(14)
  C52  .050(2)  .056(2)  .068(2)  -.0040(13)  .0199(14)  -.0073(14)
  O1W  .154(3)  .048(2)  .125(3)  .000  .088(3)  .000
  O2W  .073(2)  .101(2)  .117(2)  .0085(14)  .0419(14)  -.0241(15)
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 C3 . 1.471(3) no
  N1 C2 . 1.486(3) no
  N2 C4 . 1.490(3) no
  N2 C5 . 1.531(3) no
  C1 C5 2_556 1.532(3) no
  C1 C2 . 1.539(3) no
  C2 C21 . 1.525(3) no
  C3 C4 . 1.520(3) no
  C5 C52 . 1.526(3) no
  C5 C51 . 1.530(3) no
  C5 C1 2_556 1.532(3) no
_cod_database_code 2007069