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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001565.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001565
loop_
_publ_author_name
'Fritsky, I. O.'
'Lampeka, R. D.'
'Kravtsov, V. Kh.'
'Simonov, Y. A.'
_publ_section_title
;Structure of
 catena-poly[tris(pyridine)copper-μ-{N-(2-hydroxyiminopropionyl)-<small>L</small>-methioninato(1--)-O'',N':O}]
 nitrate ethanol solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1041
_journal_page_last               1044
_journal_paper_doi               10.1107/S0108270192012836
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C25 H34 Cu N6 O8 S'
_chemical_formula_weight         642.19
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 43'
_symmetry_space_group_name_H-M   'P 43'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.264(3)
_cell_length_b                   9.264(3)
_cell_length_c                   35.503(12)
_cell_volume                     3046.9(17)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.84
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_F_000             1340
_cod_data_source_file            hu1013.cif
_cod_data_source_block           hu1013_structure_1_of_1
_cod_original_cell_volume        3047
_cod_original_formula_sum        'C25 H34 Cu1 N6 O8 S1'
_cod_database_code               2001565
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu -.04540(10) .61480(10) -.0193 0.0300
S .3913(4) .1234(3) -.06440(10) .0899
O(1) .7181(5) .6114(5) -.02360(10) .0409
O(2) .6501(5) .7174(6) -.0769(2) .0459
O(3) .2029(5) .6158(6) -.0236(2) .0447
O(4) -.0923(5) .7974(5) -.0909(2) .0428
N(1) .3740(5) .6318(6) -.0684(2) .0349
N(2) .0066(5) .7232(5) -.0691(2) .0300
C(1) .5184(17) .0599(13) -.0318(5) .1436
C(2) .3722(9) .3090(9) -.0501(3) .0591
C(3) .5043(8) .3996(8) -.0572(3) .0461
C(4) .4848(7) .5583(8) -.0457(2) .0335
C(5) .6292(6) .6384(7) -.0493(2) .0351
C(6) .2402(6) .6564(7) -.0556(2) .0306
C(7) .1384(7) .7336(7) -.0808(2) .0300
C(8) .1847(8) .8150(9) -.1144(2) .0484
N(3) -.0472(6) .8108(6) .0084(2) .0399
C(9) .0757(11) .8707(10) .0217(3) .0626
C(10) .0786(14) .9970(12) .0416(4) .0842
C(11) -.0522(14) 1.0657(11) .0500(3) .0742
C(12) -.1762(15) 1.0069(12) .0364(4) .0809
C(13) -.1721(10) .8792(10) .0166(3) .0622
N(4) -.0449(6) .5164(6) .0324(2) .0358
C(14) .0765(8) .4995(9) .0527(2) .0459
C(15) .0830(10) .4538(11) .0883(3) .0609
C(16) -.0456(9) .4162(9) .1061(2) .0500
C(17) -.1723(9) .4270(9) .0856(2) .0471
C(18) -.1687(8) .4759(8) .0492(2) .0427
N(5) -.0470(6) .4217(5) -.0488(2) .0377
C(19) .0039(9) .2967(8) -.0344(2) .0544
C(20) -.0093(14) .1697(10) -.0536(3) .0781
C(21) -.0696(11) .1624(9) -.0876(3) .0675
C(22) -.1219(10) .2859(10) -.1021(3) .0623
C(23) -.1085(8) .4134(8) -.0825(2) .0466
N(6) -.298(2) .452(3) -.1889(4) .1729
O(5) -.190(2) .371(3) -.1962(4) .1929
O(6) -.351(2) .531(3) -.2136(4) .3065
O(7) -.347(2) .449(3) -.1566(4) .1033
N(6') -.2966(14) .4310(15) -.1911(4) .0638
O(5') -.2202(14) .3238(15) -.2007(4) .1524
O(6') -.4209(14) .4468(15) -.2042(4) .0937
O(7') -.2450(14) .5238(15) -.1680(4) .1817
O(8) -.6231(10) .5365(11) -.1494(3) .1276
C(24) -.7271(10) .4381(11) -.1505(3) .2122
C(25) -.7977(10) .4572(11) -.1892(3) .1892
H(O4) -.1716 .7675 -.0858 ?
H(N1) .4016 .6671 -.0965 ?
H(3) .5404 -.0526 -.0372 ?
H(4) .4761 .0720 -.0036 ?
H(5) .6169 .1214 -.0344 ?
H(6) .3489 .3114 -.0203 ?
H(7) .2829 .3556 -.0655 ?
H(8) .5932 .3548 -.0414 ?
H(9) .5291 .3957 -.0869 ?
H(10) .4487 .5596 -.0167 ?
H(11) .3002 .8056 -.1177 ?
H(12) .1560 .9273 -.1111 ?
H(13) .1318 .7718 -.1390 ?
H(14) .1767 .8162 .0163 ?
H(15) .1799 1.0429 .0508 ?
H(16) -.0545 1.1629 .0668 ?
H(17) -.2782 1.0605 .0411 ?
H(18) -.2724 .8320 .0072 ?
H(19) .1773 .5250 .0389 ?
H(20) .1850 .4463 .1029 ?
H(21) -.0465 .3797 .1350 ?
H(22) -.2739 .3969 .0983 ?
H(23) -.2683 .4821 .0335 ?
H(24) .0560 .2972 -.0071 ?
H(25) .0305 .0717 -.0408 ?
H(26) -.0762 .0617 -.1029 ?
H(27) -.1745 .2851 -.1293 ?
H(28) -.1500 .5111 -.0950 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Cu O(3) 172.1(2)
O(1) Cu N(2) 100.2(2)
O(1) Cu N(3) 92.2(2)
O(1) Cu N(4) 93.4(2)
O(1) Cu N(5) 86.8(2)
O(3) Cu N(2) 73.2(2)
O(3) Cu N(3) 92.1(2)
O(3) Cu N(5) 88.7(2)
N(2) Cu N(3) 89.0(2)
N(2) Cu N(4) 166.2(2)
N(2) Cu N(5) 89.0(2)
N(3) Cu N(4) 88.0(2)
N(3) Cu N(5) 177.9(2)
C(1) S C(2) 101.6(6)
N(2) O(4) H(O4) 108(6)
C(4) N(1) C(6) 122.3(6)
C(4) N(1) H(N1) 119(6)
C(6) N(1) H(N1) 119(6)
C(6) C(7) C(8) 123.4(6)
O(4) N(2) C(7) 114.0(5)
S C(2) C(3) 113.9(6)
C(2) C(3) C(4) 113.1(6)
N(1) C(4) C(3) 112.2(6)
C(3) C(4) C(5) 109.7(5)
O(1) C(5) O(2) 126.2(6)
O(1) C(5) C(4) 114.5(6)
O(2) C(5) C(4) 119.2(6)
O(3) C(6) N(1) 121.1(6)
O(3) C(6) C(7) 121.3(5)
N(1) C(6) C(7) 117.5(6)
N(2) C(7) C(6) 111.6(6)
N(2) C(7) C(8) 125.0(6)
N(1) C(4) C(5) 109.7(6)
C(9) N(3) C(13) 117.0(7)
N(3) C(9) C(10) 123.2(9)
C(9) C(10) C(11) 118.8(11)
C(10) C(11) C(12) 118.3(10)
C(11) C(12) C(13) 120.1(11)
C(12) C(13) N(3) 122.4(9)
C(14) N(4) C(18) 116.3(5)
N(4) C(14) C(15) 125.6(7)
C(14) C(15) C(16) 118.0(8)
C(15) C(16) C(17) 117.9(7)
C(16) C(17) C(18) 120.0(8)
C(17) C(18) N(4) 122.1(7)
C(19) N(5) C(23) 116.2(6)
C(5) C(19) C(20) 121.1(8)
C(19) C(20) C(21) 122.4(9)
C(20) C(21) C(22) 117.0(9)
C(21) C(22) C(23) 120.2(9)
C(22) C(23) N(5) 123.0(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu O(1) 2.196(4)
Cu O(3) 2.305(4)
Cu N(2) 2.090(6)
Cu N(3) 2.065(6)
Cu N(4) 2.049(6)
Cu N(5) 2.073(5)
O(1) C(5) 1.253(8)
O(2) C(5) 1.240(9)
O(3) C(6) 1.244(8)
O(4) N(2) 1.384(7)
O(4) H(O4) 0.81(8)
N(1) C(4) 1.473(9)
N(1) C(6) 1.341(8)
N(1) H(N1) 1.08(10)
N(2) C(7) 1.294(8)
C(1) S 1.752(17)
C(2) S 1.801(9)
C(2) C(3) 1.506(11)
C(3) C(4) 1.537(10)
C(4) C(5) 1.535(9)
C(6) C(7) 1.486(9)
C(7) C(8) 1.474(11)
N(3) C(9) 1.351(12)
N(3) C(13) 1.350(11)
C(9) C(10) 1.368(15)
C(10) C(11) 1.400(18)
C(11) C(12) 1.361(18)
C(12) C(13) 1.376(15)
N(4) C(14) 1.344(9)
N(4) C(18) 1.346(9)
C(14) C(15) 1.337(13)
C(15) C(16) 1.393(13)
C(16) C(17) 1.385(12)
C(17) C(18) 1.371(12)
N(5) C(19) 1.351(9)
N(5) C(23) 1.328(10)
C(19) C(20) 1.367(13)
C(20) C(21) 1.331(16)
C(21) C(22) 1.345(13)
C(22) C(23) 1.378(12)
