#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/7/7100350.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_7100350
_journal_name_full  'Chemical Communications'
_journal_year       2005
loop_
_publ_author_name
'Jon Zubieta'
'John Babich'
'Sangeeta Ray Banerjee'
_publ_section_title
;
Site directed maleimide bifunctional chelators for the
M(CO)3+ core (M = 99mTc, Re).
;
_chemical_formula_moiety  'C26 H22 N4 O2, C H Cl3'
_chemical_formula_sum  'C27 H23 Cl3 N4 O2'
_chemical_formula_weight  541.84
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number  2
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a  9.2492(8)
_cell_length_b  11.1750(10)
_cell_length_c  13.0963(11)
_cell_angle_alpha  101.983(2)
_cell_angle_beta  90.707(2)
_cell_angle_gamma  101.991(2)
_cell_volume  1293.06(19)
_cell_formula_units_Z  2
_cell_measurement_temperature  96(2)
_exptl_crystal_density_diffrn  1.392
_diffrn_ambient_temperature  96(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
Cl1 Cl 0.83557(4) 0.29650(3) 0.22181(3) 0.02681(9) Uani 1 1 d . . .
Cl3 Cl 0.71287(5) 0.06102(4) 0.28026(3) 0.03281(10) Uani 1 1 d . . .
Cl2 Cl 0.54306(6) 0.15938(6) 0.14405(7) 0.0716(2) Uani 1 1 d . . .
O1 O -0.08990(14) 0.87847(11) 0.35890(9) 0.0280(2) Uani 1 1 d . . .
O2 O 0.07381(14) 0.52329(10) 0.36855(9) 0.0269(2) Uani 1 1 d . . .
N1 N 0.16074(13) 0.78312(11) 0.16661(9) 0.0167(2) Uani 1 1 d . . .
N3 N 0.19614(13) 1.02201(11) 0.02672(9) 0.0170(2) Uani 1 1 d . . .
N2 N 0.46055(13) 0.68365(11) 0.24728(9) 0.0184(2) Uani 1 1 d . . .
N4 N -0.01614(13) 0.68958(11) 0.33409(9) 0.0179(2) Uani 1 1 d . . .
C1 C 0.39061(15) 0.77654(13) 0.25758(11) 0.0181(2) Uani 1 1 d . . .
C2 C 0.37669(17) 0.85487(14) 0.35572(12) 0.0228(3) Uani 1 1 d . . .
H2 H 0.3235 0.9197 0.3599 0.027 Uiso 1 1 calc R . .
C3 C 0.44042(17) 0.83592(15) 0.44371(12) 0.0246(3) Uani 1 1 d . . .
H3 H 0.4323 0.8878 0.5098 0.030 Uiso 1 1 calc R . .
C4 C 0.51883(16) 0.73843(14) 0.43613(11) 0.0214(3) Uani 1 1 d . . .
C5 C 0.59008(18) 0.71267(16) 0.52314(13) 0.0278(3) Uani 1 1 d . . .
H5 H 0.5875 0.7630 0.5909 0.033 Uiso 1 1 calc R . .
C6 C 0.66252(18) 0.61594(17) 0.51029(14) 0.0301(3) Uani 1 1 d . . .
H6 H 0.7108 0.6000 0.5689 0.036 Uiso 1 1 calc R . .
C7 C 0.66562(17) 0.54011(16) 0.41058(14) 0.0282(3) Uani 1 1 d . . .
H7 H 0.7150 0.4724 0.4026 0.034 Uiso 1 1 calc R . .
C8 C 0.59826(16) 0.56263(15) 0.32469(12) 0.0238(3) Uani 1 1 d . . .
H8 H 0.6011 0.5105 0.2578 0.029 Uiso 1 1 calc R . .
C9 C 0.52457(15) 0.66325(13) 0.33547(11) 0.0191(2) Uani 1 1 d . . .
C10 C 0.32158(15) 0.79787(13) 0.15986(11) 0.0194(2) Uani 1 1 d . . .
H10A H 0.3653 0.8833 0.1504 0.023 Uiso 1 1 calc R . .
H10B H 0.3429 0.7371 0.0984 0.023 Uiso 1 1 calc R . .
C11 C 0.09655(16) 0.83166(13) 0.08513(11) 0.0201(3) Uani 1 1 d . . .
H11A H -0.0127 0.8049 0.0825 0.024 Uiso 1 1 calc R . .
H11B H 0.1306 0.7954 0.0165 0.024 Uiso 1 1 calc R . .
C12 C 0.13885(15) 0.97234(13) 0.10402(11) 0.0176(2) Uani 1 1 d . . .
C13 C 0.11274(17) 1.04468(14) 0.20183(12) 0.0225(3) Uani 1 1 d . . .
H13 H 0.0710 1.0048 0.2553 0.027 Uiso 1 1 calc R . .
C14 C 0.14827(17) 1.17217(14) 0.21825(11) 0.0226(3) Uani 1 1 d . . .
H14 H 0.1313 1.2220 0.2833 0.027 Uiso 1 1 calc R . .
C15 C 0.21077(15) 1.22978(13) 0.13758(11) 0.0186(2) Uani 1 1 d . . .
C16 C 0.25379(18) 1.36126(14) 0.14881(12) 0.0231(3) Uani 1 1 d . . .
H16 H 0.2384 1.4152 0.2122 0.028 Uiso 1 1 calc R . .
C17 C 0.31745(17) 1.41118(13) 0.06876(12) 0.0230(3) Uani 1 1 d . . .
H17 H 0.3464 1.4995 0.0771 0.028 Uiso 1 1 calc R . .
C18 C 0.34031(15) 1.33228(13) -0.02590(11) 0.0201(3) Uani 1 1 d . . .
H18 H 0.3845 1.3678 -0.0809 0.024 Uiso 1 1 calc R . .
C19 C 0.29914(15) 1.20443(13) -0.03905(11) 0.0182(2) Uani 1 1 d . . .
H19 H 0.3150 1.1520 -0.1031 0.022 Uiso 1 1 calc R . .
C20 C 0.23314(14) 1.15038(12) 0.04228(10) 0.0160(2) Uani 1 1 d . . .
C21 C 0.08716(16) 0.65240(12) 0.16133(11) 0.0188(2) Uani 1 1 d . . .
H21A H 0.1561 0.6092 0.1902 0.023 Uiso 1 1 calc R . .
H21B H 0.0608 0.6096 0.0874 0.023 Uiso 1 1 calc R . .
C22 C -0.05243(15) 0.64366(13) 0.22257(11) 0.0189(2) Uani 1 1 d . . .
H22A H -0.1172 0.6936 0.1982 0.023 Uiso 1 1 calc R . .
H22B H -0.1074 0.5554 0.2094 0.023 Uiso 1 1 calc R . .
C23 C -0.03571(16) 0.80335(13) 0.39218(11) 0.0203(3) Uani 1 1 d . . .
C24 C 0.02198(18) 0.81263(14) 0.50112(12) 0.0239(3) Uani 1 1 d . . .
H24 H 0.0249 0.8811 0.5585 0.029 Uiso 1 1 calc R . .
C25 C 0.06864(18) 0.70853(15) 0.50397(11) 0.0241(3) Uani 1 1 d . . .
H25 H 0.1098 0.6898 0.5641 0.029 Uiso 1 1 calc R . .
C26 C 0.04571(16) 0.62582(13) 0.39723(11) 0.0199(3) Uani 1 1 d . . .
C27 C 0.71945(16) 0.14624(14) 0.18105(11) 0.0213(3) Uani 1 1 d . . .
H27 H 0.7616 0.1001 0.1188 0.026 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.03298(19) 0.01942(16) 0.02592(18) 0.00382(13) -0.00012(14) 0.00207(13)
Cl3 0.0494(2) 0.02519(18) 0.02052(17) 0.00699(14) 0.00059(15) -0.00130(16)
Cl2 0.0293(2) 0.0620(4) 0.1279(7) 0.0379(4) -0.0312(3) 0.0042(2)
O1 0.0344(6) 0.0254(5) 0.0300(6) 0.0113(5) 0.0060(5) 0.0140(5)
O2 0.0365(6) 0.0201(5) 0.0268(5) 0.0076(4) 0.0011(4) 0.0098(4)
N1 0.0183(5) 0.0154(5) 0.0177(5) 0.0068(4) 0.0012(4) 0.0034(4)
N3 0.0183(5) 0.0169(5) 0.0166(5) 0.0054(4) -0.0007(4) 0.0040(4)
N2 0.0183(5) 0.0192(5) 0.0184(5) 0.0051(4) 0.0031(4) 0.0046(4)
N4 0.0211(5) 0.0170(5) 0.0169(5) 0.0063(4) 0.0009(4) 0.0040(4)
C1 0.0173(6) 0.0172(6) 0.0202(6) 0.0054(5) 0.0025(5) 0.0029(5)
C2 0.0248(7) 0.0201(6) 0.0234(7) 0.0016(5) 0.0027(5) 0.0074(5)
C3 0.0272(7) 0.0233(7) 0.0206(7) -0.0008(5) 0.0012(5) 0.0046(5)
C4 0.0193(6) 0.0235(6) 0.0200(6) 0.0056(5) 0.0001(5) 0.0009(5)
C5 0.0262(7) 0.0340(8) 0.0215(7) 0.0081(6) -0.0020(5) 0.0006(6)
C6 0.0228(7) 0.0387(9) 0.0311(8) 0.0177(7) -0.0038(6) 0.0020(6)
C7 0.0221(7) 0.0317(8) 0.0364(9) 0.0176(7) 0.0034(6) 0.0079(6)
C8 0.0222(6) 0.0265(7) 0.0262(7) 0.0103(6) 0.0052(5) 0.0083(5)
C9 0.0159(5) 0.0211(6) 0.0206(6) 0.0063(5) 0.0022(5) 0.0029(5)
C10 0.0190(6) 0.0215(6) 0.0199(6) 0.0077(5) 0.0041(5) 0.0057(5)
C11 0.0230(6) 0.0178(6) 0.0200(6) 0.0077(5) -0.0019(5) 0.0019(5)
C12 0.0174(6) 0.0183(6) 0.0190(6) 0.0072(5) 0.0000(4) 0.0049(5)
C13 0.0281(7) 0.0235(7) 0.0206(6) 0.0103(5) 0.0071(5) 0.0104(5)
C14 0.0299(7) 0.0238(7) 0.0187(6) 0.0072(5) 0.0079(5) 0.0127(6)
C15 0.0204(6) 0.0191(6) 0.0188(6) 0.0061(5) 0.0032(5) 0.0077(5)
C16 0.0309(7) 0.0180(6) 0.0220(7) 0.0035(5) 0.0048(5) 0.0094(5)
C17 0.0263(7) 0.0162(6) 0.0274(7) 0.0056(5) 0.0034(5) 0.0052(5)
C18 0.0204(6) 0.0197(6) 0.0214(6) 0.0074(5) 0.0036(5) 0.0039(5)
C19 0.0197(6) 0.0192(6) 0.0168(6) 0.0055(5) 0.0029(4) 0.0048(5)
C20 0.0153(5) 0.0179(6) 0.0159(6) 0.0051(4) 0.0004(4) 0.0050(4)
C21 0.0240(6) 0.0141(5) 0.0181(6) 0.0039(5) 0.0016(5) 0.0031(5)
C22 0.0203(6) 0.0181(6) 0.0171(6) 0.0057(5) -0.0009(5) -0.0001(5)
C23 0.0221(6) 0.0195(6) 0.0208(6) 0.0067(5) 0.0050(5) 0.0050(5)
C24 0.0305(7) 0.0220(6) 0.0189(6) 0.0036(5) 0.0034(5) 0.0054(6)
C25 0.0304(7) 0.0258(7) 0.0168(6) 0.0062(5) -0.0003(5) 0.0062(6)
C26 0.0226(6) 0.0195(6) 0.0190(6) 0.0075(5) 0.0011(5) 0.0039(5)
C27 0.0220(6) 0.0206(6) 0.0213(6) 0.0040(5) -0.0022(5) 0.0050(5)
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
Cl1 C27 1.7670(15) . ?
Cl3 C27 1.7580(15) . ?
Cl2 C27 1.7400(15) . ?
O1 C23 1.2112(18) . ?
O2 C26 1.2120(18) . ?
N1 C11 1.4642(17) . ?
N1 C21 1.4648(17) . ?
N1 C10 1.4682(18) . ?
N3 C12 1.3184(17) . ?
N3 C20 1.3746(17) . ?
N2 C1 1.3180(17) . ?
N2 C9 1.3730(18) . ?
N4 C26 1.3860(17) . ?
N4 C23 1.3876(18) . ?
N4 C22 1.4540(18) . ?
C1 C2 1.421(2) . ?
C1 C10 1.5074(19) . ?
C2 C3 1.363(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(2) . ?
C3 H3 0.9500 . ?
C4 C9 1.417(2) . ?
C4 C5 1.418(2) . ?
C5 C6 1.369(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(2) . ?
C8 H8 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5055(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.418(2) . ?
C13 C14 1.364(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.4169(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(2) . ?
C15 C20 1.4179(19) . ?
C16 C17 1.370(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.410(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3734(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.4149(18) . ?
C19 H19 0.9500 . ?
C21 C22 1.525(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.493(2) . ?
C24 C25 1.329(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.493(2) . ?
C25 H25 0.9500 . ?
C27 H27 1.0000 . ?