#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005063.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_2005063
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1418
_journal_page_last    	1421
_publ_section_title
;
A Chloro-Bridged Dinuclear Copper(II) Cationic Complex of
a 15-Membered Tetraaza Macrocyclic Ligand
;
_chemical_formula_iupac    	'[Cu2 Cl (Cl1 O4)2 (C17 H34 N4)2] (Cl O4)'
_chemical_formula_sum    	'C17 H34 Cl2 Cu N4 O6'
_chemical_formula_weight    	524.92
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a    	11.379(3)
_cell_length_b    	12.708(2)
_cell_length_c    	16.241(3)
_cell_angle_alpha    	90.
_cell_angle_beta    	100.11(2)
_cell_angle_gamma    	90.
_cell_volume    	2312.1(7)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.508
_cell_measurement_temperature    	141(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1 1 0.48241(7) 0.17937(7) 0.10028(6) 0.0246(4)
N1 1 0.3078(5) 0.2035(5) 0.0708(4) 0.029(2)
C2 1 0.2804(8) 0.3116(7) 0.0394(7) 0.048(3)
H2A 1 0.3327(8) 0.3626(7) 0.0745(7) 0.058
H2B 1 0.1964(8) 0.3291(7) 0.0421(7) 0.058
C3 1 0.3004(8) 0.3183(7) -0.0501(7) 0.048(3)
H3A 1 0.3077(8) 0.3933(7) -0.0651(7) 0.058
H3B 1 0.2297(8) 0.2892(7) -0.0874(7) 0.058
C4 1 0.4127(7) 0.2589(6) -0.0657(5) 0.037(2)
H4A 1 0.3935(7) 0.1834(6) -0.0753(5) 0.044
H4B 1 0.4385(7) 0.2872(6) -0.1165(5) 0.044
N5 1 0.5095(6) 0.2701(5) 0.0056(4) 0.029(2)
C6 1 0.5975(8) 0.3313(6) 0.0029(6) 0.038(2)
C61A 0.40(3) 0.646(3) 0.389(3) -0.075(2) 0.041(9)
C61B 0.60(3) 0.592(2) 0.405(2) -0.069(2) 0.038(6)
C7 1 0.6946(8) 0.3406(6) 0.0788(6) 0.039(2)
H7A 1 0.6636(8) 0.3841(6) 0.1208(6) 0.047
H7B 1 0.7621(8) 0.3795(6) 0.0622(6) 0.047
C8 1 0.7437(6) 0.2390(6) 0.1213(5) 0.030(2)
C81 1 0.8558(7) 0.2634(7) 0.1862(5) 0.045(3)
H81A 1 0.9150(20) 0.2985(38) 0.1586(8) 0.067
H81B 1 0.8893(27) 0.1976(8) 0.2117(24) 0.067
H81C 1 0.8344(11) 0.3095(35) 0.2296(19) 0.067
C82 1 0.7736(7) 0.1600(7) 0.0561(6) 0.046(3)
H82A 1 0.8184(41) 0.1007(21) 0.0848(6) 0.069
H82B 1 0.8219(40) 0.1949(13) 0.0198(21) 0.069
H82C 1 0.6994(7) 0.1340(33) 0.0222(23) 0.069
N9 1 0.6500(5) 0.1940(5) 0.1646(4) 0.026(2)
C10 1 0.6759(7) 0.1010(6) 0.2163(5) 0.035(2)
H10A 1 0.7437(7) 0.1153(6) 0.2621(5) 0.042
H10B 1 0.6986(7) 0.0422(6) 0.1823(5) 0.042
C11 1 0.5677(7) 0.0713(6) 0.2521(5) 0.030(2)
H11A 1 0.5806(7) 0.0030(6) 0.2815(5) 0.036
H11B 1 0.5514(7) 0.1253(6) 0.2926(5) 0.036
N12 1 0.4662(5) 0.0638(5) 0.1821(4) 0.024(2)
C13 1 0.3478(6) 0.0334(6) 0.2002(5) 0.027(2)
C131 1 0.3514(8) -0.0764(7) 0.2361(7) 0.058(3)
H13A 1 0.2726(16) -0.0947(19) 0.2484(36) 0.088
H13B 1 0.4107(38) -0.0794(13) 0.2877(20) 0.088
H13C 1 0.3733(52) -0.1265(8) 0.1954(15) 0.088
C132 1 0.3084(7) 0.1121(6) 0.2612(5) 0.035(2)
H13D 1 0.3581(28) 0.1034(25) 0.3165(9) 0.053
H13E 1 0.2246(14) 0.0995(24) 0.2651(23) 0.053
H13F 1 0.3174(39) 0.1838(6) 0.2411(16) 0.053
C14 1 0.2617(7) 0.0343(7) 0.1170(6) 0.039(2)
H14A 1 0.2983(7) -0.0067(7) 0.0763(6) 0.047
H14B 1 0.1882(7) -0.0032(7) 0.1249(6) 0.047
C15 1 0.2260(7) 0.1385(7) 0.0790(5) 0.037(2)
C151 1 0.0956(7) 0.1564(10) 0.0532(6) 0.071(4)
H15A 1 0.0566(11) 0.1519(54) 0.1023(9) 0.106
H15B 1 0.0623(13) 0.1027(33) 0.0123(33) 0.106
H15C 1 0.0820(7) 0.2263(23) 0.0279(39) 0.106
Cl1 1 0.5325(2) 0.4117(2) 0.2795(2) 0.0464(7)
O11 1 0.4629(5) 0.3518(5) 0.2167(5) 0.066(2)
O12 1 0.6533(5) 0.3755(5) 0.2953(4) 0.052(2)
O13A 0.40(3) 0.5117(17) 0.5116(13) 0.2782(13) 0.022(6)
O13B 0.60(3) 0.547(2) 0.5105(19) 0.227(3) 0.165(16)
O14A 0.40(3) 0.5027(16) 0.471(3) 0.341(2) 0.085(17)
O14B 0.60(3) 0.4751(12) 0.3724(15) 0.3540(9) 0.067(6)
Cl3 1 0.5 0 0 0.0238(7)
Cl2 1 0 0.5 0 0.0289(8)
O21 0.50 0.1242(8) 0.5121(8) 0.0296(8) 0.042(3)
O22 0.50 -0.0668(10) 0.5286(9) 0.0589(7) 0.041(3)
O23 0.50 -0.0341(10) 0.5542(8) -0.0780(7) 0.046(4)
O24 0.50 -0.0185(10) 0.3861(8) -0.0215(9) 0.064(4)
H9 1 0.6436(66) 0.2427(68) 0.2043(51) 0.091(26)
H12 1 0.4871(69) 0.0125(66) 0.1580(53) 0.078(27)
_cod_database_code 2005063