#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051079.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_7051079
loop_
_publ_author_name
'Bermejo, M. R.'
'Fondo, M.'
'Garcia-Deibe, A.'
'Piro, O.'
'Sousa, A.'
'Sousa-Pedrares, A.'
_publ_section_title
;
Structural characterisation of metal complexes containing
1-[(4-methylphenyl)sulfonamido(-2-([1-(2-pyridylmethylidene]amino(benzene
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2001
_chemical_formula_sum            'C57 H48 Cu1.5 N9 O6 S3'
_chemical_formula_weight         1146.53
_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                90.00
_cell_angle_beta                 112.8850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.6482(4)
_cell_length_b                   14.7187(2)
_cell_length_c                   17.70550(10)
_cell_measurement_temperature    293(2)
_cell_volume                     10239.37(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.487
_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_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C57 H48 Cu1.50 N9 O6 S3'
_cod_database_code               7051079
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.19717(2) 0.48290(6) -0.36593(5) 0.0686(3) Uani 1 d . . .
S1 S 0.24494(4) 0.64707(12) -0.37833(12) 0.0661(5) Uani 1 d . . .
S2 S 0.13441(4) 0.61045(12) -0.37174(12) 0.0656(5) Uani 1 d . . .
O1 O 0.24694(12) 0.7357(3) -0.3427(3) 0.0848(16) Uani 1 d . . .
O2 O 0.22064(12) 0.6367(3) -0.4616(3) 0.0858(16) Uani 1 d . . .
O3 O 0.10077(11) 0.5709(3) -0.4002(3) 0.0870(16) Uani 1 d . . .
O4 O 0.15557(13) 0.5945(3) -0.2865(3) 0.0821(15) Uani 1 d . . .
N1 N 0.23748(19) 0.3642(5) -0.3780(5) 0.088(2) Uani 1 d . . .
N2 N 0.18731(15) 0.4706(4) -0.4895(4) 0.0651(15) Uani 1 d . . .
N3 N 0.15596(12) 0.5787(4) -0.4222(3) 0.0576(14) Uani 1 d . . .
N4 N 0.16298(15) 0.3842(4) -0.3659(4) 0.0726(16) Uani 1 d . . .
N5 N 0.21579(13) 0.4506(3) -0.2499(3) 0.0573(14) Uani 1 d . . .
N6 N 0.23739(13) 0.5690(3) -0.3249(3) 0.0611(14) Uani 1 d . . .
C1 C 0.2372(3) 0.3744(7) -0.4518(7) 0.106(3) Uani 1 d . . .
C2 C 0.2626(4) 0.3420(12) -0.4785(9) 0.205(7) Uani 1 d . . .
H2 H 0.2628 0.3547 -0.5297 0.246 Uiso 1 calc R . .
C3 C 0.2879(3) 0.2874(12) -0.4178(10) 0.211(8) Uani 1 d . . .
H3 H 0.3048 0.2611 -0.4313 0.254 Uiso 1 calc R . .
C4 C 0.2884(3) 0.2719(9) -0.3398(9) 0.143(5) Uani 1 d . . .
H4 H 0.3047 0.2359 -0.3009 0.172 Uiso 1 calc R . .
C5 C 0.2627(2) 0.3144(6) -0.3259(6) 0.098(3) Uani 1 d . . .
H5 H 0.2628 0.3077 -0.2735 0.118 Uiso 1 calc R . .
C6 C 0.2082(3) 0.4279(7) -0.5117(6) 0.112(3) Uani 1 d . . .
H6 H 0.2055 0.4299 -0.5665 0.134 Uiso 1 calc R . .
C7 C 0.1595(2) 0.5195(5) -0.5439(4) 0.0654(19) Uani 1 d . . .
C8 C 0.1482(2) 0.5123(6) -0.6282(5) 0.084(2) Uani 1 d . . .
H8 H 0.1594 0.4739 -0.6511 0.101 Uiso 1 calc R . .
C9 C 0.1211(3) 0.5603(7) -0.6773(5) 0.095(3) Uani 1 d . . .
H9 H 0.1145 0.5563 -0.7339 0.114 Uiso 1 calc R . .
C10 C 0.1033(2) 0.6146(6) -0.6460(5) 0.092(3) Uani 1 d . . .
H10 H 0.0845 0.6463 -0.6813 0.111 Uiso 1 calc R . .
C11 C 0.11344(18) 0.6234(5) -0.5590(5) 0.075(2) Uani 1 d . . .
H11 H 0.1013 0.6600 -0.5372 0.090 Uiso 1 calc R . .
C12 C 0.14206(16) 0.5754(5) -0.5082(4) 0.0622(18) Uani 1 d . . .
C13 C 0.12822(17) 0.7298(5) -0.3819(4) 0.0659(19) Uani 1 d . . .
C14 C 0.15609(18) 0.7862(5) -0.3687(5) 0.079(2) Uani 1 d . . .
H14 H 0.1772 0.7615 -0.3608 0.095 Uiso 1 calc R . .
C15 C 0.15194(19) 0.8790(6) -0.3675(5) 0.087(2) Uani 1 d . . .
H15 H 0.1706 0.9168 -0.3577 0.105 Uiso 1 calc R . .
C16 C 0.1206(2) 0.9170(5) -0.3803(5) 0.076(2) Uani 1 d . . .
C17 C 0.09323(19) 0.8593(6) -0.3948(4) 0.077(2) Uani 1 d . . .
H17 H 0.0719 0.8839 -0.4047 0.092 Uiso 1 calc R . .
C18 C 0.09691(17) 0.7668(5) -0.3947(5) 0.075(2) Uani 1 d . . .
H18 H 0.0783 0.7292 -0.4032 0.089 Uiso 1 calc R . .
C19 C 0.1156(2) 1.0180(5) -0.3792(5) 0.108(3) Uani 1 d . . .
H19A H 0.1368 1.0483 -0.3688 0.162 Uiso 1 calc R . .
H19B H 0.1077 1.0330 -0.3368 0.162 Uiso 1 calc R . .
H19C H 0.0991 1.0372 -0.4313 0.162 Uiso 1 calc R . .
C20 C 0.16955(17) 0.3501(5) -0.2911(5) 0.0651(19) Uani 1 d . . .
C21 C 0.1491(2) 0.2863(5) -0.2764(6) 0.087(2) Uani 1 d . . .
H21 H 0.1548 0.2609 -0.2246 0.105 Uiso 1 calc R . .
C22 C 0.1195(2) 0.2613(5) -0.3415(7) 0.099(3) Uani 1 d . . .
H22 H 0.1049 0.2193 -0.3334 0.119 Uiso 1 calc R . .
C23 C 0.1121(2) 0.2972(6) -0.4155(7) 0.102(3) Uani 1 d . . .
H23 H 0.0919 0.2821 -0.4588 0.122 Uiso 1 calc R . .
C24 C 0.1346(2) 0.3567(6) -0.4268(5) 0.094(3) Uani 1 d . . .
H24 H 0.1299 0.3789 -0.4793 0.113 Uiso 1 calc R . .
C25 C 0.20025(18) 0.3877(5) -0.2278(5) 0.0683(19) Uani 1 d . . .
H25 H 0.2082 0.3670 -0.1739 0.082 Uiso 1 calc R . .
C26 C 0.24537(17) 0.4966(5) -0.1991(4) 0.0647(18) Uani 1 d . . .
C27 C 0.2635(2) 0.4774(6) -0.1162(5) 0.100(3) Uani 1 d . . .
H27 H 0.2566 0.4306 -0.0907 0.120 Uiso 1 calc R . .
C28 C 0.2914(3) 0.5286(8) -0.0732(6) 0.126(4) Uani 1 d . . .
H28 H 0.3040 0.5160 -0.0182 0.151 Uiso 1 calc R . .
C29 C 0.3012(2) 0.6003(7) -0.1120(6) 0.103(3) Uani 1 d . . .
H29 H 0.3195 0.6370 -0.0817 0.124 Uiso 1 calc R . .
C30 C 0.28393(18) 0.6165(5) -0.1934(5) 0.073(2) Uani 1 d . . .
H30 H 0.2909 0.6637 -0.2182 0.088 Uiso 1 calc R . .
C31 C 0.25621(16) 0.5639(4) -0.2399(4) 0.0597(17) Uani 1 d . . .
C32 C 0.28563(16) 0.6283(4) -0.3809(4) 0.0561(17) Uani 1 d . . .
C33 C 0.29595(17) 0.6918(5) -0.4249(4) 0.0683(19) Uani 1 d . . .
H33 H 0.2816 0.7395 -0.4513 0.082 Uiso 1 calc R . .
C34 C 0.32697(19) 0.6841(5) -0.4294(4) 0.077(2) Uani 1 d . . .
H34 H 0.3337 0.7277 -0.4581 0.093 Uiso 1 calc R . .
C35 C 0.34878(19) 0.6125(5) -0.3921(5) 0.0704(19) Uani 1 d . . .
C36 C 0.3382(2) 0.5505(6) -0.3500(4) 0.078(2) Uani 1 d . . .
H36 H 0.3527 0.5028 -0.3237 0.094 Uiso 1 calc R . .
C37 C 0.30648(18) 0.5560(5) -0.3452(4) 0.0684(19) Uani 1 d . . .
H37 H 0.2995 0.5113 -0.3180 0.082 Uiso 1 calc R . .
C38 C 0.3837(2) 0.6072(7) -0.3961(6) 0.112(3) Uani 1 d . . .
H38A H 0.3864 0.6570 -0.4281 0.168 Uiso 1 calc R . .
H38B H 0.3858 0.5509 -0.4210 0.168 Uiso 1 calc R . .
H38C H 0.4010 0.6106 -0.3416 0.168 Uiso 1 calc R . .
Cu2 Cu 0.0000 0.34405(7) -0.7500 0.0505(3) Uani 1 d S . .
S3 S 0.01308(4) 0.20552(10) -0.58645(10) 0.0487(4) Uani 1 d . . .
O5 O 0.03846(10) 0.2030(3) -0.5042(2) 0.0589(11) Uani 1 d . . .
O6 O -0.01814(10) 0.2507(3) -0.5970(3) 0.0588(11) Uani 1 d . . .
N7 N -0.00319(13) 0.4577(3) -0.8389(4) 0.0597(14) Uani 1 d . . .
N8 N 0.04689(12) 0.3522(3) -0.7448(3) 0.0477(12) Uani 1 d . . .
N9 N 0.02654(11) 0.2507(3) -0.6500(3) 0.0433(11) Uani 1 d . . .
C50 C 0.02778(16) 0.4734(4) -0.8385(4) 0.0493(15) Uani 1 d . . .
C51 C 0.03437(18) 0.5410(4) -0.8849(4) 0.0591(17) Uani 1 d . . .
H51 H 0.0562 0.5500 -0.8836 0.071 Uiso 1 calc R . .
C52 C 0.0077(2) 0.5939(5) -0.9325(5) 0.079(2) Uani 1 d . . .
H52 H 0.0113 0.6410 -0.9632 0.095 Uiso 1 calc R . .
C53 C -0.0238(2) 0.5780(6) -0.9352(5) 0.092(3) Uani 1 d . . .
H53 H -0.0422 0.6125 -0.9688 0.110 Uiso 1 calc R . .
C54 C -0.0284(2) 0.5087(6) -0.8864(6) 0.086(2) Uani 1 d . . .
H54 H -0.0501 0.4984 -0.8877 0.103 Uiso 1 calc R . .
C55 C 0.05430(15) 0.4120(4) -0.7873(4) 0.0517(15) Uani 1 d . . .
H55 H 0.0763 0.4163 -0.7856 0.062 Uiso 1 calc R . .
C56 C 0.00247(14) 0.0902(4) -0.6162(4) 0.0471(15) Uani 1 d . . .
C57 C 0.01944(19) 0.0195(5) -0.5677(4) 0.074(2) Uani 1 d . . .
H57 H 0.0375 0.0307 -0.5181 0.089 Uiso 1 calc R . .
C58 C 0.0097(2) -0.0690(5) -0.5925(5) 0.083(2) Uani 1 d . . .
H58 H 0.0220 -0.1168 -0.5601 0.099 Uiso 1 calc R . .
C59 C -0.0170(2) -0.0871(5) -0.6622(5) 0.077(2) Uani 1 d . . .
C60 C -0.0338(2) -0.0161(6) -0.7104(5) 0.093(3) Uani 1 d . . .
H60 H -0.0522 -0.0276 -0.7592 0.112 Uiso 1 calc R . .
C61 C -0.02415(19) 0.0718(5) -0.6881(4) 0.076(2) Uani 1 d . . .
H61 H -0.0358 0.1192 -0.7221 0.091 Uiso 1 calc R . .
C62 C -0.0282(2) -0.1861(5) -0.6876(6) 0.110(3) Uani 1 d . . .
H62A H -0.0476 -0.1863 -0.7387 0.165 Uiso 1 calc R . .
H62B H -0.0341 -0.2146 -0.6462 0.165 Uiso 1 calc R . .
H62C H -0.0099 -0.2188 -0.6938 0.165 Uiso 1 calc R . .
C63 C 0.05929(14) 0.2329(4) -0.6460(4) 0.0443(14) Uani 1 d . . .
C64 C 0.07069(15) 0.2882(4) -0.6955(4) 0.0495(15) Uani 1 d . . .
C65 C 0.10256(18) 0.2755(5) -0.6970(5) 0.079(2) Uani 1 d . . .
H65 H 0.1099 0.3133 -0.7289 0.095 Uiso 1 calc R . .
C66 C 0.12349(19) 0.2074(6) -0.6513(6) 0.101(3) Uani 1 d . . .
H66 H 0.1445 0.1972 -0.6544 0.121 Uiso 1 calc R . .
C67 C 0.11306(18) 0.1540(5) -0.6008(5) 0.082(2) Uani 1 d . . .
H67 H 0.1276 0.1099 -0.5680 0.098 Uiso 1 calc R . .
C68 C 0.08194(15) 0.1653(4) -0.5987(4) 0.0595(17) Uani 1 d . . .
H68 H 0.0753 0.1277 -0.5654 0.071 Uiso 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 1.952(5) . ?
Cu1 N6 2.026(5) . ?
Cu1 N4 2.058(6) . ?
Cu1 N2 2.068(6) . ?
Cu1 N3 2.170(5) . ?
Cu1 N1 2.518(7) . ?
S1 O1 1.437(5) . ?
S1 O2 1.442(5) . ?
S1 N6 1.600(5) . ?
S1 C32 1.775(7) . ?
S2 O3 1.445(5) . ?
S2 O4 1.446(5) . ?
S2 N3 1.581(5) . ?
S2 C13 1.776(7) . ?
N1 C1 1.312(11) . ?
N1 C5 1.333(10) . ?
N2 C6 1.273(10) . ?
N2 C7 1.402(9) . ?
N3 C12 1.403(8) . ?
N4 C24 1.332(8) . ?
N4 C20 1.340(9) . ?
N5 C25 1.285(8) . ?
N5 C26 1.405(8) . ?
N6 C31 1.404(8) . ?
C1 C2 1.420(14) . ?
C1 C6 1.501(12) . ?
C2 C3 1.436(18) . ?
C3 C4 1.390(18) . ?
C4 C5 1.365(13) . ?
C7 C8 1.382(9) . ?
C7 C12 1.413(10) . ?
C8 C9 1.343(11) . ?
C9 C10 1.360(12) . ?
C10 C11 1.435(11) . ?
C11 C12 1.394(9) . ?
C13 C18 1.377(9) . ?
C13 C14 1.393(9) . ?
C14 C15 1.379(10) . ?
C15 C16 1.382(10) . ?
C16 C17 1.386(10) . ?
C16 C19 1.503(10) . ?
C17 C18 1.371(9) . ?
C20 C21 1.375(9) . ?
C20 C25 1.461(9) . ?
C21 C22 1.386(11) . ?
C22 C23 1.331(12) . ?
C23 C24 1.372(11) . ?
C26 C27 1.396(10) . ?
C26 C31 1.407(9) . ?
C27 C28 1.363(11) . ?
C28 C29 1.409(12) . ?
C29 C30 1.360(10) . ?
C30 C31 1.385(9) . ?
C32 C37 1.373(8) . ?
C32 C33 1.393(9) . ?
C33 C34 1.361(10) . ?
C34 C35 1.390(9) . ?
C35 C36 1.362(10) . ?
C35 C38 1.520(10) . ?
C36 C37 1.392(10) . ?
Cu2 N8 1.970(5) . ?
Cu2 N8 1.970(5) 2_553 ?
Cu2 N9 2.178(4) 2_553 ?
Cu2 N9 2.178(4) . ?
Cu2 N7 2.264(6) 2_553 ?
Cu2 N7 2.264(6) . ?
S3 O6 1.434(4) . ?
S3 O5 1.438(4) . ?
S3 N9 1.594(5) . ?
S3 C56 1.783(6) . ?
N7 C54 1.314(9) . ?
N7 C50 1.338(8) . ?
N8 C55 1.274(7) . ?
N8 C64 1.411(7) . ?
N9 C63 1.395(7) . ?
C50 C51 1.387(8) . ?
C50 C55 1.456(8) . ?
C51 C52 1.364(9) . ?
C52 C53 1.347(11) . ?
C53 C54 1.398(11) . ?
C56 C61 1.362(8) . ?
C56 C57 1.364(8) . ?
C57 C58 1.385(9) . ?
C58 C59 1.342(10) . ?
C59 C60 1.362(10) . ?
C59 C62 1.545(10) . ?
C60 C61 1.369(9) . ?
C63 C68 1.412(8) . ?
C63 C64 1.414(8) . ?
C64 C65 1.382(9) . ?
C65 C66 1.376(10) . ?
C66 C67 1.389(10) . ?
C67 C68 1.352(9) . ?
