#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012493.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_2012493
loop_
_publ_author_name
'Espinosa, Enrique'
'Meyer, Michel'
'Berard, David'
'Guilard, Roger'
_publ_section_title
;
[(1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetrayl)tetraacetamide-
\k^6^N^1^,N^4^,N^8^,N^11^,O^1^,O^8^]copper(II) sulfate 4.5-hydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m119
_journal_page_last               m121
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C18 H36 N8 O4)] S O4 , 4.5H2 O'
_chemical_formula_moiety         'C18 H36 Cu N8 O4 2+ , S O4 2- , 4.5H2 O'
_chemical_formula_sum            'C18 H45 Cu N8 O12.5 S'
_chemical_formula_weight         669.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 123.145(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8609(3)
_cell_length_b                   15.4691(4)
_cell_length_c                   11.6010(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2833.99(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.568
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_[local]_cod_chemical_formula_sum_orig 'C18 H45 Cu N8 O12.50 S'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012493
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'
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
Cu .7500 .2500 .5000 .02178(14) Uani d S 1 . . Cu
N1 .68238(8) .12936(9) .43164(14) .0244(3) Uani d . 1 . . N
N2 .72349(10) .24882(8) .64928(16) .0228(3) Uani d . 1 . . N
C1 .63774(10) .12574(11) .50541(18) .0274(3) Uani d . 1 . . C
C2 .69670(11) .15814(11) .65100(18) .0284(4) Uani d . 1 . . C
C3 .80044(11) .26758(13) .78898(18) .0290(4) Uani d . 1 . . C
C4 .84142(11) .35537(12) .80452(17) .0307(4) Uani d . 1 . . C
C5 .88070(11) .36818(12) .72099(17) .0286(4) Uani d . 1 . . C
C11 .74237(10) .05608(11) .47609(19) .0266(3) Uani d . 1 . . C
C12 .70588(11) -.03519(11) .45356(18) .0280(4) Uani d . 1 . . C
O12 .63074(8) -.05338(8) .37207(16) .0408(3) Uani d . 1 . . O
N13 .76542(10) -.09446(10) .52979(18) .0321(3) Uani d D 1 . . N
C21 .65330(10) .30842(11) .61847(17) .0252(3) Uani d . 1 . . C
C22 .59261(10) .32408(10) .46578(17) .0239(3) Uani d . 1 . . C
O22 .61532(7) .31541(8) .38419(12) .0261(3) Uani d . 1 . . O
N23 .51561(9) .34921(11) .42823(15) .0319(3) Uani d D 1 . . N
H1 .7877(15) .0643(15) .575(2) .0383(12) Uiso d . 1 . . H
H2 .7676(13) .0567(14) .423(2) .0383(12) Uiso d . 1 . . H
H3 .6219(13) .0671(14) .504(2) .0383(12) Uiso d . 1 . . H
H4 .5878(15) .1662(15) .450(2) .0383(12) Uiso d . 1 . . H
H5 .7491(14) .1209(15) .700(2) .0383(12) Uiso d . 1 . . H
H6 .6683(14) .1563(15) .696(2) .0383(12) Uiso d . 1 . . H
H7 .6758(14) .3668(15) .660(2) .0383(12) Uiso d . 1 . . H
H8 .6230(14) .2871(16) .656(2) .0383(12) Uiso d . 1 . . H
H9 .8445(14) .2231(16) .813(2) .0383(12) Uiso d . 1 . . H
H10 .7811(15) .2642(14) .852(3) .0383(12) Uiso d . 1 . . H
H11 .8878(14) .3596(14) .900(2) .0383(12) Uiso d . 1 . . H
H12 .8026(14) .4059(16) .788(2) .0383(12) Uiso d . 1 . . H
H13 .9190(13) .3148(15) .736(2) .0383(12) Uiso d . 1 . . H
H14 .9171(13) .4184(14) .751(2) .0383(12) Uiso d . 1 . . H
H131 .7509(11) -.1578(3) .511(2) .0383(12) Uiso d D 1 . . H
H132 .8241(6) -.0716(14) .5979(18) .0383(12) Uiso d D 1 . . H
H231 .4731(10) .3669(14) .3300(8) .0383(12) Uiso d D 1 . . H
H232 .5062(14) .3625(14) .5040(16) .0383(12) Uiso d D 1 . . H
S 1.0000 -.07390(4) .7500 .02473(16) Uani d S 1 . . S
O1 .96754(8) -.12914(9) .62661(12) .0325(3) Uani d . 1 . . O
O2 .93037(8) -.01978(9) .73052(14) .0371(3) Uani d . 1 . . O
OW1 .63414(10) -.23629(9) .37416(16) .0365(3) Uani d D 1 . . O
HW11 .6109(10) -.1785(4) .361(2) .0383(12) Uiso d D 1 . . H
HW12 .5909(8) -.2781(8) .356(2) .0383(12) Uiso d D 1 . . H
OW2 .35575(8) .47418(9) .36816(14) .0351(3) Uani d D 1 . . O
HW21 .3902(8) .4901(14) .3330(16) .0383(12) Uiso d D 1 . . H
HW22 .3914(8) .4463(12) .4569(10) .0383(12) Uiso d D 1 . . H
OW3 .0088(4) .4298(5) .0952(6) .0516(16) Uani d P .25 . . O
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
Cu .0233(2) .02190(19) .02179(19) .00166(8) .01339(16) .00045(8)
N1 .0235(7) .0244(7) .0250(7) .0015(5) .0130(6) -.0001(5)
N2 .0231(8) .0240(7) .0213(7) .0029(4) .0120(7) .0011(4)
C1 .0272(9) .0254(8) .0333(9) -.0007(6) .0190(8) -.0004(6)
C2 .0339(9) .0264(8) .0300(8) .0029(6) .0207(8) .0039(6)
C3 .0285(10) .0358(9) .0195(8) .0037(7) .0111(8) .0017(6)
C4 .0283(9) .0360(10) .0236(8) -.0004(6) .0114(8) -.0046(6)
C5 .0245(9) .0308(8) .0258(8) -.0010(6) .0107(7) -.0025(6)
C11 .0247(9) .0223(8) .0322(8) .0008(5) .0152(8) -.0009(6)
C12 .0316(9) .0250(8) .0323(9) -.0007(6) .0205(8) -.0020(6)
O12 .0302(7) .0301(7) .0489(8) -.0038(5) .0133(7) -.0032(6)
N13 .0325(7) .0240(7) .0406(8) .0019(6) .0205(7) .0040(6)
C21 .0261(8) .0279(8) .0251(7) .0036(6) .0161(7) .0014(6)
C22 .0244(8) .0218(7) .0267(8) .0010(5) .0148(7) -.0002(6)
O22 .0269(6) .0275(6) .0260(6) .0038(4) .0159(5) .0023(4)
N23 .0248(8) .0444(9) .0272(7) .0079(6) .0146(7) .0020(6)
S .0241(3) .0270(3) .0241(3) .000 .0138(3) .000
O1 .0373(7) .0355(7) .0287(6) -.0030(5) .0206(6) -.0055(5)
O2 .0312(7) .0422(8) .0362(7) .0087(5) .0173(6) -.0025(5)
OW1 .0424(8) .0294(6) .0410(8) -.0055(5) .0250(7) -.0037(5)
OW2 .0332(7) .0390(7) .0361(7) .0013(5) .0208(6) .0016(5)
OW3 .031(3) .075(5) .035(3) -.002(3) .009(3) -.009(3)
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
Cu N2 7_656 2.0484(15) ?
Cu N2 . 2.0484(15) ?
Cu N1 . 2.1521(14) ?
Cu N1 7_656 2.1521(14) ?
Cu O22 7_656 2.3557(11) ?
Cu O22 . 2.3557(11) ?
N1 C11 . 1.481(2) ?
N1 C1 . 1.494(2) ?
N1 C5 7_656 1.500(2) ?
N2 C21 . 1.488(2) ?
N2 C2 . 1.495(2) ?
N2 C3 . 1.498(2) ?
C1 C2 . 1.512(2) ?
C1 H3 . .95(2) ?
C1 H4 . 1.02(2) ?
C2 H5 . 1.01(2) ?
C2 H6 . .93(2) ?
C3 C4 . 1.524(3) ?
C3 H9 . .99(2) ?
C3 H10 . .98(3) ?
C4 C5 . 1.521(2) ?
C4 H11 . .97(2) ?
C4 H12 . 1.02(2) ?
C5 N1 7_656 1.500(2) ?
C5 H13 . 1.05(2) ?
C5 H14 . .97(2) ?
C11 C12 . 1.529(2) ?
C11 H1 . .99(2) ?
C11 H2 . .96(2) ?
C12 O12 . 1.231(2) ?
C12 N13 . 1.341(2) ?
N13 H131 . 1.0087(10) ?
N13 H132 . 1.0087(11) ?
C21 C22 . 1.513(2) ?
C21 H7 . 1.00(2) ?
C21 H8 . .95(2) ?
C22 O22 . 1.241(2) ?
C22 N23 . 1.326(2) ?
N23 H231 . 1.0086(10) ?
N23 H232 . 1.0087(10) ?
S O2 2_756 1.4670(12) ?
S O2 . 1.4670(12) ?
S O1 . 1.4818(13) ?
S O1 2_756 1.4818(13) ?
OW1 HW11 . .9697(10) ?
OW1 HW12 . .9697(10) ?
OW2 HW21 . .9699(10) ?
OW2 HW22 . .9699(10) ?