#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005318.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_2005318
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first  2166
_journal_page_last  2168
_publ_section_title
;
Copper(II) and Nickel(II) Complexes with 3,14-Dimethyl-2,6,13,17-
tetraazatricyclo[16.4.0.0^7,12^]docosane,
[M(C~20~H~40~N~4~)]Cl~2~.2H~2~O (M = Cu^II^ and Ni^II^)
;
_chemical_formula_iupac  '[Cu (C20 H40 N4)] Cl2 , 2H2 O'
_chemical_formula_sum  'C20 H44 Cl2 Cu N4 O2'
_chemical_formula_weight  507.04
_symmetry_cell_setting  monoclinic
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'
_symmetry_space_group_name_H-M  'P 21/c'
_cell_length_a  8.999(1)
_cell_length_b  18.174(2)
_cell_length_c  7.857(1)
_cell_angle_alpha  90
_cell_angle_beta  109.86(1)
_cell_angle_gamma  90
_cell_volume  1208.6(3)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.39
_cell_measurement_temperature  290
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
 Cu 0 0.5 0.5 2.16(2)
 Cl 0.2071(1) 0.58653(4) 0.0623(1) 5.11(4)
 O 0.1112(4) 0.4508(2) 0.2495(3) 4.71(14)
 N1 0.2214(2) 0.5079(1) 0.6791(3) 2.14(10)
 N2 0.0460(3) 0.6005(1) 0.4140(3) 2.20(10)
 C1 0.1921(3) 0.6300(1) 0.5515(3) 2.18(12)
 C2 0.2653(4) 0.6942(2) 0.4845(4) 3.31(16)
 C3 0.4223(4) 0.7170(2) 0.6232(4) 3.79(17)
 C4 0.5333(4) 0.6524(2) 0.6784(5) 4.15(18)
 C5 0.4613(3) 0.5904(2) 0.7532(4) 3.37(15)
 C6 0.3050(3) 0.5659(1) 0.6132(3) 2.32(12)
 C7 0.3100(3) 0.4379(2) 0.7263(4) 3.11(15)
 C8 0.2236(4) 0.3822(2) 0.7999(4) 3.20(15)
 C9 0.0831(3) 0.3450(2) 0.6624(4) 2.86(14)
 C10 0.1242(5) 0.3057(2) 0.5157(5) 4.20(19)
 HN1 0.209(3) 0.526(1) 0.772(3) 2.2(6)
 HN2 0.074(3) 0.588(1) 0.338(3) 1.7(6)
 H1 0.162(2) 0.644(1) 0.650(2) 0.3(4)
 H2A 0.281(3) 0.680(1) 0.379(3) 2.9(6)
 H2B 0.193(3) 0.739(1) 0.456(3) 3.4(6)
 H3A 0.406(3) 0.736(1) 0.726(3) 3.8(7)
 H3B 0.468(3) 0.757(1) 0.576(3) 3.7(6)
 H4A 0.557(3) 0.635(1) 0.570(3) 4.7(7)
 H4B 0.622(3) 0.667(1) 0.759(3) 4.1(7)
 H5A 0.435(3) 0.608(1) 0.868(3) 3.9(6)
 H5B 0.525(3) 0.550(1) 0.783(3) 3.2(7)
 H6 0.321(2) 0.546(1) 0.512(3) 1.7(5)
 H7A 0.328(3) 0.422(1) 0.617(3) 3.7(7)
 H7B 0.406(3) 0.447(1) 0.814(3) 3.2(6)
 H8A 0.194(3) 0.405(1) 0.892(3) 2.8(6)
 H8B 0.294(3) 0.345(1) 0.857(3) 3.1(6)
 H9 0.044(3) 0.308(1) 0.724(3) 2.6(5)
 H10 0.048(3) 0.274(1) 0.461(3) 4.0(8)
 H10' 0.215(3) 0.280(1) 0.563(3) 4.4(7)
 H10" 0.148(3) 0.343(2) 0.473(4) 5.6(9)
 H01 0.155(4) 0.482(2) 0.203(4) 7.1(12)
 H02 0.043(4) 0.434(2) 0.181(4) 5.4(12)