#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101118.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_1101118
loop_
_publ_author_name
'Nuria A. Illán-Cabeza'
'Rosario A. Vilaplana'
'Ysmael Álvarez'
'Khalid Akdi'
'Sanae Kamah'
'Francisco Hueso-Ureña'
'Miguel Quirós'
'Francisco González-Vílchez'
'Miguel N. Moreno-Carretero'
_publ_section_title
;
 Synthesis, structure and biological activity of a new and
 efficient Cd(II)-uracil derivative complex system
 for cleavage of DNA
;
_journal_issue                   8
_journal_name_full
'JBIC Journal of Biological Inorganic Chemistry'
_journal_page_first              924
_journal_page_last               934
_journal_paper_doi               10.1007/s00775-005-0045-x
_journal_volume                  10
_journal_year                    2005
_chemical_formula_sum            'C42 H55 Cd Cl2 N18 O18.5'
_chemical_formula_weight         1291.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.126(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4479(9)
_cell_length_b                   22.195(2)
_cell_length_c                   17.1200(11)
_cell_measurement_temperature    293(2)
_cell_volume                     5447.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.575
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C42 H55 Cd Cl2 N18 O18.50'
_cod_database_code               1101118
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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.21266(3) 0.407415(19) 0.17710(2) 0.03349(17) Uani 1 1 d . . .
N1A N 0.2910(3) 0.3997(2) 0.3047(3) 0.0349(11) Uani 1 1 d . . .
C2A C 0.3821(4) 0.4127(3) 0.3167(3) 0.0359(14) Uani 1 1 d . . .
C21A C 0.4287(4) 0.4204(3) 0.2444(3) 0.0382(14) Uani 1 1 d . . .
C22A C 0.5250(4) 0.4450(3) 0.2536(4) 0.0533(18) Uani 1 1 d . . .
H21A H 0.5677 0.4137 0.2730 0.064 Uiso 1 1 d R . .
H22A H 0.5300 0.4779 0.2903 0.064 Uiso 1 1 d R . .
H23A H 0.5400 0.4588 0.2036 0.064 Uiso 1 1 d R . .
C3A C 0.4293(5) 0.4171(4) 0.3920(4) 0.0565(19) Uani 1 1 d . . .
H3A H 0.4928 0.4258 0.3996 0.068 Uiso 1 1 d R . .
C4A C 0.3795(5) 0.4080(4) 0.4561(4) 0.061(2) Uani 1 1 d . . .
H4A H 0.4093 0.4119 0.5072 0.073 Uiso 1 1 d R . .
C5A C 0.2881(5) 0.3944(4) 0.4432(4) 0.0567(19) Uani 1 1 d . . .
H5A H 0.2545 0.3876 0.4853 0.068 Uiso 1 1 d R . .
C6A C 0.2448(4) 0.3897(3) 0.3663(3) 0.0414(15) Uani 1 1 d . . .
C61A C 0.1448(4) 0.3726(3) 0.3473(4) 0.0425(15) Uani 1 1 d . . .
C62A C 0.0939(5) 0.3549(4) 0.4147(4) 0.069(2) Uani 1 1 d . . .
H61A H 0.0856 0.3894 0.4469 0.082 Uiso 1 1 d R . .
H62A H 0.1292 0.3248 0.4457 0.082 Uiso 1 1 d R . .
H63A H 0.0340 0.3388 0.3945 0.082 Uiso 1 1 d R . .
N1B N 0.5204(4) 0.3838(3) 0.0140(3) 0.0508(14) Uani 1 1 d . . .
C1B C 0.6036(5) 0.3505(4) -0.0062(5) 0.081(3) Uani 1 1 d . . .
H11B H 0.6072 0.3544 -0.0616 0.097 Uiso 1 1 d R . .
H12B H 0.5978 0.3087 0.0069 0.097 Uiso 1 1 d R . .
H13B H 0.6591 0.3667 0.0229 0.097 Uiso 1 1 d R . .
C2B C 0.4736(4) 0.4194(3) -0.0440(4) 0.0486(17) Uani 1 1 d . . .
O2B O 0.5022(3) 0.4262(3) -0.1077(3) 0.0669(15) Uani 1 1 d . . .
N3B N 0.3934(3) 0.4460(2) -0.0270(3) 0.0430(13) Uani 1 1 d . . .
C3B C 0.3374(5) 0.4791(4) -0.0907(4) 0.0582(19) Uani 1 1 d . . .
H31B H 0.3582 0.4687 -0.1400 0.070 Uiso 1 1 d R . .
H32B H 0.3445 0.5217 -0.0821 0.070 Uiso 1 1 d R . .
H33B H 0.2729 0.4684 -0.0917 0.070 Uiso 1 1 d R . .
C4B C 0.3610(4) 0.4432(3) 0.0464(3) 0.0372(14) Uani 1 1 d . . .
O4B O 0.2873(3) 0.4695(2) 0.0571(2) 0.0471(11) Uani 1 1 d . . .
C5B C 0.4163(4) 0.4102(3) 0.1047(3) 0.0370(14) Uani 1 1 d . . .
N5B N 0.3794(3) 0.4067(2) 0.1780(3) 0.0359(11) Uani 1 1 d . . .
C6B C 0.4913(4) 0.3781(3) 0.0875(4) 0.0439(16) Uani 1 1 d . . .
N6B N 0.5390(4) 0.3393(3) 0.1383(3) 0.0652(18) Uani 1 1 d . . .
H61B H 0.5223 0.3337 0.1843 0.078 Uiso 1 1 d R . .
H62B H 0.5861 0.3200 0.1246 0.078 Uiso 1 1 d R . .
N1C N -0.1482(3) 0.3780(3) 0.2416(4) 0.0547(15) Uani 1 1 d . . .
C1C C -0.2264(5) 0.4123(5) 0.2656(7) 0.099(3) Uani 1 1 d . . .
H11C H -0.2201 0.4164 0.3219 0.119 Uiso 1 1 d R . .
H12C H -0.2830 0.3910 0.2480 0.119 Uiso 1 1 d R . .
H13C H -0.2284 0.4516 0.2419 0.119 Uiso 1 1 d R . .
C2C C -0.1700(5) 0.3299(3) 0.1913(4) 0.0535(18) Uani 1 1 d . . .
O2C O -0.2509(3) 0.3188(3) 0.1654(3) 0.0744(16) Uani 1 1 d . . .
N3C N -0.0972(3) 0.2965(2) 0.1725(3) 0.0461(13) Uani 1 1 d . . .
C3C C -0.1199(5) 0.2455(3) 0.1187(5) 0.071(2) Uani 1 1 d . . .
H31C H -0.1493 0.2146 0.1462 0.085 Uiso 1 1 d R . .
H32C H -0.0643 0.2297 0.1010 0.085 Uiso 1 1 d R . .
H33C H -0.1620 0.2588 0.0742 0.085 Uiso 1 1 d R . .
C4C C -0.0031(4) 0.3084(3) 0.1999(4) 0.0422(15) Uani 1 1 d . . .
O4C O 0.0574(3) 0.2757(2) 0.1766(3) 0.0526(12) Uani 1 1 d . . .
C5C C 0.0141(4) 0.3575(3) 0.2524(4) 0.0403(15) Uani 1 1 d . . .
N5C N 0.1098(3) 0.3727(2) 0.2744(3) 0.0388(12) Uani 1 1 d . . .
C6C C -0.0565(4) 0.3935(3) 0.2705(4) 0.0440(16) Uani 1 1 d . . .
N6C N -0.0443(4) 0.4431(3) 0.3139(4) 0.0601(16) Uani 1 1 d . . .
H61C H 0.0111 0.4541 0.3326 0.072 Uiso 1 1 d R . .
H62C H -0.0916 0.4641 0.3235 0.072 Uiso 1 1 d R . .
N1D N 0.0697(3) 0.4381(2) 0.1100(3) 0.0335(11) Uani 1 1 d . . .
C2D C 0.0287(4) 0.4021(3) 0.0534(3) 0.0358(14) Uani 1 1 d . . .
C21D C 0.0859(4) 0.3512(3) 0.0291(3) 0.0383(14) Uani 1 1 d . . .
C22D C 0.0450(5) 0.3098(3) -0.0338(4) 0.0556(18) Uani 1 1 d . . .
H21D H 0.0425 0.3298 -0.0837 0.067 Uiso 1 1 d R . .
H22D H -0.0168 0.2987 -0.0244 0.067 Uiso 1 1 d R . .
H23D H 0.0829 0.2743 -0.0341 0.067 Uiso 1 1 d R . .
C3D C -0.0618(4) 0.4130(3) 0.0197(4) 0.0498(17) Uani 1 1 d . . .
H3D H -0.0916 0.3868 -0.0177 0.060 Uiso 1 1 d R . .
C4D C -0.1081(4) 0.4628(3) 0.0430(4) 0.0538(18) Uani 1 1 d . . .
H4D H -0.1676 0.4720 0.0187 0.065 Uiso 1 1 d R . .
C5D C -0.0649(4) 0.4996(3) 0.1016(4) 0.0512(17) Uani 1 1 d . . .
H5D H -0.0965 0.5324 0.1194 0.061 Uiso 1 1 d R . .
C6D C 0.0255(4) 0.4866(3) 0.1340(3) 0.0340(13) Uani 1 1 d . . .
C61D C 0.0810(4) 0.5236(3) 0.1954(3) 0.0380(14) Uani 1 1 d . . .
C62D C 0.0343(5) 0.5770(3) 0.2267(4) 0.0545(18) Uani 1 1 d . . .
H61D H -0.0050 0.5634 0.2644 0.065 Uiso 1 1 d R . .
H62D H -0.0028 0.5976 0.1846 0.065 Uiso 1 1 d R . .
H63D H 0.0808 0.6039 0.2518 0.065 Uiso 1 1 d R . .
N1E N 0.3546(4) 0.2357(3) 0.0751(3) 0.0597(16) Uani 1 1 d . . .
C1E C 0.4028(6) 0.1922(4) 0.1305(5) 0.081(3) Uani 1 1 d . . .
H11E H 0.4447 0.1679 0.1046 0.097 Uiso 1 1 d R . .
H12E H 0.3572 0.1669 0.1504 0.097 Uiso 1 1 d R . .
H13E H 0.4373 0.2136 0.1734 0.097 Uiso 1 1 d R . .
C2E C 0.3854(6) 0.2405(4) 0.0021(5) 0.082(3) Uani 1 1 d . . .
O2E O 0.4523(6) 0.2122(4) -0.0136(5) 0.148(4) Uani 1 1 d . . .
N3E N 0.3374(4) 0.2790(3) -0.0511(3) 0.0613(17) Uani 1 1 d . . .
C3E C 0.3673(7) 0.2820(5) -0.1306(5) 0.102(3) Uani 1 1 d . . .
H31E H 0.3365 0.2504 -0.1621 0.122 Uiso 1 1 d R . .
H32E H 0.4337 0.2764 -0.1270 0.122 Uiso 1 1 d R . .
H33E H 0.3511 0.3203 -0.1547 0.122 Uiso 1 1 d R . .
C4E C 0.2606(5) 0.3132(3) -0.0363(4) 0.0469(16) Uani 1 1 d . . .
O4E O 0.2232(4) 0.3479(2) -0.0872(3) 0.0604(13) Uani 1 1 d . . .
C5E C 0.2342(4) 0.3057(3) 0.0405(3) 0.0385(14) Uani 1 1 d . . .
N5E N 0.1683(3) 0.3461(2) 0.0665(3) 0.0360(11) Uani 1 1 d . . .
C6E C 0.2805(4) 0.2679(3) 0.0947(4) 0.0450(16) Uani 1 1 d . . .
N6E N 0.2540(4) 0.2616(3) 0.1663(3) 0.0561(15) Uani 1 1 d . . .
H61E H 0.2071 0.2817 0.1789 0.067 Uiso 1 1 d R . .
H62E H 0.2837 0.2375 0.1998 0.067 Uiso 1 1 d R . .
N1F N 0.3647(4) 0.5877(2) 0.3242(3) 0.0520(14) Uani 1 1 d . . .
C1F C 0.4496(5) 0.6193(4) 0.3090(5) 0.071(2) Uani 1 1 d . . .
H11F H 0.4935 0.5906 0.2932 0.086 Uiso 1 1 d R . .
H12F H 0.4768 0.6397 0.3558 0.086 Uiso 1 1 d R . .
H13F H 0.4345 0.6482 0.2676 0.086 Uiso 1 1 d R . .
C2F C 0.3432(6) 0.5881(3) 0.4012(5) 0.063(2) Uani 1 1 d . . .
O2F O 0.3963(4) 0.6108(3) 0.4542(3) 0.099(2) Uani 1 1 d . . .
N3F N 0.2598(4) 0.5629(3) 0.4139(3) 0.0602(16) Uani 1 1 d . . .
C3F C 0.2368(7) 0.5611(5) 0.4952(4) 0.094(3) Uani 1 1 d . . .
H31F H 0.2730 0.5303 0.5243 0.113 Uiso 1 1 d R . .
H32F H 0.1716 0.5526 0.4950 0.113 Uiso 1 1 d R . .
H33F H 0.2511 0.5995 0.5196 0.113 Uiso 1 1 d R . .
C4F C 0.1955(5) 0.5367(3) 0.3551(4) 0.0461(16) Uani 1 1 d . . .
O4F O 0.1236(3) 0.5128(2) 0.3736(3) 0.0578(12) Uani 1 1 d . . .
C5F C 0.2216(4) 0.5391(3) 0.2777(3) 0.0371(14) Uani 1 1 d . . .
N5F N 0.1670(3) 0.5081(2) 0.2155(3) 0.0365(12) Uani 1 1 d . . .
C6F C 0.3069(4) 0.5611(3) 0.2641(4) 0.0395(14) Uani 1 1 d . . .
N6F N 0.3372(4) 0.5568(2) 0.1939(3) 0.0517(14) Uani 1 1 d . . .
H61F H 0.3914 0.5704 0.1873 0.062 Uiso 1 1 d R . .
H62F H 0.3025 0.5404 0.1553 0.062 Uiso 1 1 d R . .
Cl1 Cl 0.28267(12) 0.21065(9) 0.36613(10) 0.0588(5) Uani 1 1 d D . .
O1P O 0.1924(4) 0.2228(4) 0.3336(4) 0.133(3) Uani 1 1 d D A .
O2P O 0.2896(7) 0.1771(5) 0.4348(6) 0.082(3) Uiso 0.60 1 d PD A 1
O3P O 0.3230(8) 0.1816(5) 0.3047(6) 0.104(3) Uiso 0.60 1 d PD A 1
O4P O 0.3402(8) 0.2640(5) 0.3800(7) 0.113(4) Uiso 0.60 1 d PD A 1
O2P' O 0.2952(10) 0.1454(6) 0.3871(9) 0.084(4) Uiso 0.40 1 d PD A 2
O3P' O 0.2901(12) 0.2365(8) 0.4417(9) 0.114(6) Uiso 0.40 1 d PD A 2
O4P' O 0.3527(9) 0.2265(7) 0.3217(8) 0.087(4) Uiso 0.40 1 d PD A 2
Cl2 Cl -0.23752(18) 0.57688(10) 0.33176(13) 0.0802(6) Uani 1 1 d D . .
O5P O -0.1662(7) 0.5392(5) 0.3788(6) 0.107(3) Uiso 0.67 1 d PD B 1
O6P O -0.2191(10) 0.5705(7) 0.2554(7) 0.134(5) Uiso 0.67 1 d PD B 1
O7P O -0.2154(9) 0.6355(6) 0.3603(8) 0.120(4) Uiso 0.67 1 d PD B 1
O8P O -0.3220(10) 0.5621(8) 0.3538(11) 0.176(8) Uiso 0.67 1 d PD B 1
O5P' O -0.3034(18) 0.6136(11) 0.2730(15) 0.163(11) Uiso 0.33 1 d PD B 2
O6P' O -0.1807(14) 0.5503(10) 0.2801(12) 0.102(7) Uiso 0.33 1 d PD B 2
O7P' O -0.197(2) 0.6157(15) 0.3842(18) 0.22(2) Uiso 0.33 1 d PD B 2
O8P' O -0.3060(14) 0.5342(10) 0.3541(12) 0.095(7) Uiso 0.33 1 d PD B 2
O1W O 0.5094(5) 0.2921(3) 0.2911(3) 0.0915(19) Uani 1 1 d . . .
O2W O 0.1270(5) 0.2998(3) -0.2291(4) 0.115(2) Uani 1 1 d . . .
O3W O 0.3408(13) 0.6705(8) 0.5950(11) 0.144(6) Uiso 0.50 1 d P . .
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
Cd N1D 2.337(4) . ?
Cd N1A 2.338(5) . ?
Cd N5E 2.355(5) . ?
Cd N5B 2.407(5) . ?
Cd N5F 2.443(5) . ?
Cd N5C 2.489(5) . ?
N1A C6A 1.335(7) . ?
N1A C2A 1.338(7) . ?
C2A C3A 1.385(9) . ?
C2A C21A 1.491(8) . ?
C21A N5B 1.301(7) . ?
C21A C22A 1.484(8) . ?
C3A C4A 1.399(10) . ?
C4A C5A 1.346(10) . ?
C5A C6A 1.388(9) . ?
C6A C61A 1.491(9) . ?
C61A N5C 1.288(8) . ?
C61A C62A 1.496(8) . ?
N1B C2B 1.380(8) . ?
N1B C6B 1.381(8) . ?
N1B C1B 1.488(8) . ?
C2B O2B 1.222(7) . ?
C2B N3B 1.363(8) . ?
N3B C4B 1.396(7) . ?
N3B C3B 1.471(8) . ?
C4B O4B 1.247(7) . ?
C4B C5B 1.405(8) . ?
O4B N6F 3.057(7) . ?
C5B C6B 1.361(8) . ?
C5B N5B 1.426(7) . ?
C6B N6B 1.350(8) . ?
N6B O1W 2.898(8) . ?
N6B O2C 3.047(7) 1_655 ?
N1C C2C 1.384(9) . ?
N1C C6C 1.399(8) . ?
N1C C1C 1.463(9) . ?
C2C O2C 1.222(8) . ?
C2C N3C 1.359(8) . ?
N3C C4C 1.407(8) . ?
N3C C3C 1.469(9) . ?
C4C O4C 1.238(7) . ?
C4C C5C 1.417(9) . ?
O4C N6E 2.884(7) . ?
C5C C6C 1.360(9) . ?
C5C N5C 1.427(7) . ?
C6C N6C 1.328(8) . ?
N6C O4F 2.950(7) . ?
N1D C2D 1.336(7) . ?
N1D C6D 1.341(7) . ?
C2D C3D 1.384(8) . ?
C2D C21D 1.490(8) . ?
C21D N5E 1.285(7) . ?
C21D C22D 1.482(9) . ?
C3D C4D 1.375(9) . ?
C4D C5D 1.381(9) . ?
C5D C6D 1.386(8) . ?
C6D C61D 1.487(8) . ?
C61D N5F 1.295(7) . ?
C61D C62D 1.495(9) . ?
N1E C6E 1.363(8) . ?
N1E C2E 1.382(10) . ?
N1E C1E 1.466(9) . ?
C2E O2E 1.211(9) . ?
C2E N3E 1.374(10) . ?
N3E C4E 1.393(8) . ?
N3E C3E 1.479(9) . ?
C4E O4E 1.235(8) . ?
C4E C5E 1.425(9) . ?
O4E O2W 2.852(8) . ?
C5E C6E 1.364(9) . ?
C5E N5E 1.419(7) . ?
C6E N6E 1.337(8) . ?
N1F C6F 1.374(8) . ?
N1F C2F 1.390(9) . ?
N1F C1F 1.464(9) . ?
C2F O2F 1.223(9) . ?
C2F N3F 1.371(10) . ?
O2F O3W 2.947(19) . ?
N3F C4F 1.408(8) . ?
N3F C3F 1.472(9) . ?
C4F O4F 1.242(8) . ?
C4F C5F 1.423(9) . ?
C5F C6F 1.374(8) . ?
C5F N5F 1.421(7) . ?
C6F N6F 1.332(8) . ?
N6F O2B 2.925(7) 3_665 ?
Cl1 O1P 1.379(6) . ?
Cl1 O4P' 1.384(12) . ?
Cl1 O2P 1.384(9) . ?
Cl1 O3P' 1.408(14) . ?
Cl1 O3P 1.419(11) . ?
Cl1 O4P 1.450(11) . ?
Cl1 O2P' 1.498(12) . ?
Cl2 O7P' 1.33(2) . ?
Cl2 O8P 1.362(14) . ?
Cl2 O6P 1.373(12) . ?
Cl2 O6P' 1.408(16) . ?
Cl2 O7P 1.412(11) . ?
Cl2 O8P' 1.455(16) . ?
Cl2 O5P 1.485(10) . ?
Cl2 O5P' 1.531(19) . ?
O1W O2W 2.705(9) 4_666 ?
O3W O1W 2.85(2) 3_666 ?
