#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:01:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179045 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300705.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_4300705
loop_
_publ_author_name
'Sabater, Laurent'
'Hureau, Christelle'
'Guillot, Régis'
'Aukauloo Ally'
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C23 H24 Cl2 Mn N5 O5'
_chemical_formula_weight         576.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.865(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4945(13)
_cell_length_b                   26.642(4)
_cell_length_c                   9.2703(13)
_cell_measurement_temperature    100(1)
_cell_volume                     2466.9(6)
_diffrn_ambient_temperature      100(1)
_exptl_crystal_density_diffrn    1.552
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
H2 H 0.257(4) 0.6754(14) 1.018(4) 0.026(11) Uiso 1 1 d . . .
H1 H 0.107(4) 0.6623(15) 0.937(4) 0.046(13) Uiso 1 1 d . . .
H3 H 0.187(4) 0.6391(16) 1.101(5) 0.059(15) Uiso 1 1 d . . .
Mn Mn 0.29852(5) 0.34793(2) 0.06626(6) 0.01235(16) Uani 1 1 d . . .
Cl Cl 0.11015(8) 0.31954(3) -0.10823(10) 0.0193(2) Uani 1 1 d . . .
O1 O 0.3895(2) 0.28684(8) 0.0818(3) 0.0182(6) Uani 1 1 d . . .
N2 N 0.2287(3) 0.42336(10) 0.0581(3) 0.0119(7) Uani 1 1 d . . .
N1 N 0.3597(3) 0.38426(10) -0.1216(3) 0.0138(7) Uani 1 1 d . . .
N4 N 0.1947(3) 0.34781(11) 0.2460(3) 0.0129(7) Uani 1 1 d . . .
N3 N 0.4537(3) 0.37687(10) 0.2283(3) 0.0137(7) Uani 1 1 d . . .
C7 C 0.2065(3) 0.31354(14) 0.3548(4) 0.0189(9) Uani 1 1 d . . .
H010 H 0.2508 0.2836 0.3504 0.023 Uiso 1 1 calc R . .
C3 C 0.4277(3) 0.44166(13) -0.3344(4) 0.0172(9) Uani 1 1 d . . .
H011 H 0.4526 0.4615 -0.4037 0.021 Uiso 1 1 calc R . .
C16 C 0.6113(3) 0.30996(13) 0.2375(4) 0.0165(9) Uani 1 1 d . . .
C11 C 0.1290(3) 0.39088(13) 0.2516(4) 0.0133(9) Uani 1 1 d . . .
C2 C 0.4910(4) 0.39661(13) -0.2885(4) 0.0174(9) Uani 1 1 d . . .
H014 H 0.5574 0.3853 -0.3277 0.021 Uiso 1 1 calc R . .
C4 C 0.3272(3) 0.45740(13) -0.2777(4) 0.0161(9) Uani 1 1 d . . .
H015 H 0.2815 0.4872 -0.3105 0.019 Uiso 1 1 calc R . .
C1 C 0.4536(3) 0.36862(13) -0.1828(4) 0.0167(9) Uani 1 1 d . . .
H016 H 0.4949 0.3378 -0.1528 0.020 Uiso 1 1 calc R . .
C5 C 0.2962(3) 0.42778(13) -0.1712(4) 0.0122(8) Uani 1 1 d . . .
C8 C 0.1548(3) 0.32119(14) 0.4738(4) 0.0206(9) Uani 1 1 d . . .
H018 H 0.1646 0.2969 0.5484 0.025 Uiso 1 1 calc R . .
C9 C 0.0888(3) 0.36529(14) 0.4798(4) 0.0190(9) Uani 1 1 d . . .
H019 H 0.0531 0.3712 0.5585 0.023 Uiso 1 1 calc R . .
C20 C 0.7932(4) 0.25243(15) 0.2576(4) 0.0297(11) Uani 1 1 d . . .
H020 H 0.8830 0.2438 0.2973 0.036 Uiso 1 1 calc R . .
C21 C 0.7474(4) 0.29649(14) 0.2962(4) 0.0233(10) Uani 1 1 d . . .
H021 H 0.8069 0.3182 0.3624 0.028 Uiso 1 1 calc R . .
C17 C 0.5199(4) 0.27736(13) 0.1385(4) 0.0166(9) Uani 1 1 d . . .
C12 C 0.1126(3) 0.42581(13) 0.1191(4) 0.0163(9) Uani 1 1 d . . .
H02A H 0.0314 0.4171 0.0393 0.020 Uiso 1 1 calc R . .
H02B H 0.1030 0.4599 0.1508 0.020 Uiso 1 1 calc R . .
C6 C 0.1895(3) 0.44166(13) -0.1010(4) 0.0143(8) Uani 1 1 d . . .
H02C H 0.1783 0.4778 -0.1029 0.017 Uiso 1 1 calc R . .
H02D H 0.1049 0.4267 -0.1586 0.017 Uiso 1 1 calc R . .
C10 C 0.0760(3) 0.40075(13) 0.3676(4) 0.0165(9) Uani 1 1 d . . .
H025 H 0.0321 0.4309 0.3702 0.020 Uiso 1 1 calc R . .
C15 C 0.5708(3) 0.35757(14) 0.2810(4) 0.0172(9) Uani 1 1 d . . .
H026 H 0.6348 0.3760 0.3535 0.021 Uiso 1 1 calc R . .
C13 C 0.3434(3) 0.45519(12) 0.1502(4) 0.0150(9) Uani 1 1 d . . .
H02E H 0.3988 0.4651 0.0884 0.018 Uiso 1 1 calc R . .
H02F H 0.3091 0.4853 0.1839 0.018 Uiso 1 1 calc R . .
C14 C 0.4257(3) 0.42586(13) 0.2852(4) 0.0160(9) Uani 1 1 d . . .
H03A H 0.5086 0.4434 0.3348 0.019 Uiso 1 1 calc R . .
H03B H 0.3767 0.4215 0.3576 0.019 Uiso 1 1 calc R . .
C18 C 0.5695(4) 0.23219(14) 0.0998(4) 0.0242(10) Uani 1 1 d . . .
H032 H 0.5115 0.2099 0.0344 0.029 Uiso 1 1 calc R . .
C19 C 0.7036(4) 0.22045(15) 0.1577(4) 0.0283(10) Uani 1 1 d . . .
H033 H 0.7347 0.1905 0.1294 0.034 Uiso 1 1 calc R . .
Cl2 Cl 0.17870(8) 0.55534(3) 0.36522(9) 0.0148(2) Uani 1 1 d . . .
O2 O 0.3023(2) 0.52899(9) 0.4348(3) 0.0253(7) Uani 1 1 d . . .
O5 O 0.0731(2) 0.53353(9) 0.4109(3) 0.0268(7) Uani 1 1 d . . .
O3 O 0.1473(2) 0.55193(9) 0.2030(2) 0.0225(6) Uani 1 1 d . . .
O4 O 0.1949(3) 0.60720(9) 0.4093(3) 0.0301(7) Uani 1 1 d . . .
C22 C 0.2383(4) 0.60433(16) 0.9367(4) 0.0265(11) Uani 1 1 d . . .
C23 C 0.1939(4) 0.64784(17) 1.0051(5) 0.0261(10) Uani 1 1 d . . .
N5 N 0.2728(4) 0.57052(14) 0.8833(4) 0.0395(10) Uani 1 1 d . . .
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
Mn O1 1.870(2) . ?
Mn N3 2.000(3) . ?
Mn N2 2.132(3) . ?
Mn N1 2.251(3) . ?
Mn N4 2.253(3) . ?
Mn Cl 2.2659(10) . ?
O1 C17 1.330(4) . ?
N2 C6 1.487(4) . ?
N2 C12 1.494(4) . ?
N2 C13 1.505(4) . ?
N1 C1 1.345(4) . ?
N1 C5 1.346(4) . ?
N4 C7 1.338(4) . ?
N4 C11 1.348(4) . ?
N3 C15 1.283(4) . ?
N3 C14 1.471(4) . ?
C7 C8 1.386(5) . ?
C3 C2 1.374(5) . ?
C3 C4 1.381(5) . ?
C16 C17 1.406(5) . ?
C16 C21 1.410(5) . ?
C16 C15 1.434(5) . ?
C11 C10 1.379(5) . ?
C11 C12 1.508(5) . ?
C2 C1 1.380(5) . ?
C4 C5 1.378(5) . ?
C5 C6 1.504(5) . ?
C8 C9 1.373(5) . ?
C9 C10 1.380(5) . ?
C20 C21 1.357(5) . ?
C20 C19 1.390(5) . ?
C17 C18 1.401(5) . ?
C13 C14 1.503(5) . ?
C18 C19 1.379(5) . ?
Cl2 O5 1.426(2) . ?
Cl2 O4 1.436(2) . ?
Cl2 O3 1.440(2) . ?
Cl2 O2 1.441(2) . ?
C22 N5 1.139(5) . ?
C22 C23 1.465(6) . ?
