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#$Date: 2018-08-20 05:34:25 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061167.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_4061167
loop_
_publ_author_name
'Chai, Jianfang'
'Zhu, Hongping'
'Roesky, Herbert W.'
'Yang, Zhi'
'Jancik, Vojtech'
'Herbst-Irmer, Regine'
'Schmidt, Hans-Georg'
'Noltemeyer, Mathias'
_publ_section_title
;
 Synthesis and Structure of Allyl and Alkynyl Complexes of Manganese(II)
 Supported by a Bulky β-Diketiminate Ligand
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5003
_journal_page_last               5006
_journal_paper_doi               10.1021/om049605k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C82 H130 Cl4 Mn3 N4 O6'
_chemical_formula_weight         1574.52
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.947(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.238(3)
_cell_length_b                   18.411(3)
_cell_length_c                   14.729(2)
_cell_measurement_temperature    133(2)
_cell_volume                     4272.3(12)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.224
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C82 H130 Cl4  Mn3 N4 O6'
_cod_database_code               4061167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Mn1 Mn 0.17961(7) 0.0000 0.73242(8) 0.0363(3) Uani 1 2 d S . .
Cl1 Cl 0.16295(12) 0.0000 0.56317(14) 0.0512(6) Uani 1 2 d S . .
Cl2 Cl 0.02790(11) 0.0000 0.68218(13) 0.0433(5) Uani 1 2 d S . .
Mn2 Mn 0.0000 0.0000 0.5000 0.0394(4) Uani 1 4 d S . .
N1 N 0.2497(2) 0.0807(3) 0.8298(3) 0.0374(10) Uani 1 1 d . . .
C1 C 0.3242(3) 0.0693(3) 0.9074(4) 0.0435(13) Uani 1 1 d . . .
C2 C 0.3583(5) 0.0000 0.9371(6) 0.0456(19) Uani 1 2 d S . .
H2 H 0.4148 0.0000 0.9864 0.055 Uiso 1 2 calc SR . .
C3 C 0.3737(4) 0.1331(4) 0.9673(5) 0.0616(17) Uani 1 1 d . . .
H3A H 0.3343 0.1716 0.9668 0.092 Uiso 1 1 calc R . .
H3B H 0.4119 0.1515 0.9381 0.092 Uiso 1 1 calc R . .
H3C H 0.4071 0.1177 1.0359 0.092 Uiso 1 1 calc R . .
O4 O 0.0000 0.1195(3) 0.5000 0.0476(13) Uani 1 2 d S . .
C5 C 0.0166(4) 0.1654(3) 0.4296(4) 0.0507(14) Uani 1 1 d . . .
H5A H -0.0319 0.1642 0.3639 0.061 Uiso 1 1 calc R . .
H5B H 0.0682 0.1489 0.4218 0.061 Uiso 1 1 calc R . .
C6 C 0.0291(4) 0.2417(4) 0.4729(5) 0.0556(16) Uani 1 1 d . . .
H6A H 0.0889 0.2502 0.5192 0.067 Uiso 1 1 calc R . .
H6B H 0.0119 0.2790 0.4200 0.067 Uiso 1 1 calc R . .
C11 C 0.2149(3) 0.1526(3) 0.8116(4) 0.0408(13) Uani 1 1 d . . .
C12 C 0.1527(3) 0.1701(3) 0.8483(4) 0.0415(13) Uani 1 1 d . . .
C13 C 0.1158(4) 0.2395(3) 0.8281(5) 0.0498(15) Uani 1 1 d . . .
H13A H 0.0750 0.2526 0.8532 0.060 Uiso 1 1 calc R . .
C14 C 0.1380(4) 0.2894(4) 0.7718(5) 0.0582(17) Uani 1 1 d . . .
H14A H 0.1121 0.3359 0.7580 0.070 Uiso 1 1 calc R . .
C15 C 0.1985(4) 0.2705(4) 0.7360(5) 0.0547(16) Uani 1 1 d . . .
H15A H 0.2135 0.3048 0.6976 0.066 Uiso 1 1 calc R . .
C16 C 0.2372(3) 0.2033(3) 0.7546(4) 0.0456(14) Uani 1 1 d . . .
C121 C 0.1277(3) 0.1166(4) 0.9101(4) 0.0487(14) Uani 1 1 d . . .
H12A H 0.1417 0.0669 0.8937 0.058 Uiso 1 1 calc R . .
C122 C 0.1787(6) 0.1279(5) 1.0212(6) 0.084(2) Uani 1 1 d . . .
H12B H 0.2392 0.1204 1.0373 0.126 Uiso 1 1 calc R . .
H12C H 0.1600 0.0930 1.0585 0.126 Uiso 1 1 calc R . .
H12D H 0.1698 0.1774 1.0394 0.126 Uiso 1 1 calc R . .
C123 C 0.0334(4) 0.1171(4) 0.8868(5) 0.0635(18) Uani 1 1 d . . .
H12E H 0.0009 0.1171 0.8147 0.095 Uiso 1 1 calc R . .
H12F H 0.0196 0.1606 0.9154 0.095 Uiso 1 1 calc R . .
H12G H 0.0190 0.0737 0.9154 0.095 Uiso 1 1 calc R . .
C161 C 0.3037(4) 0.1845(4) 0.7140(5) 0.0538(16) Uani 1 1 d . . .
H16A H 0.3271 0.1352 0.7389 0.065 Uiso 1 1 calc R . .
C162 C 0.3778(5) 0.2404(6) 0.7519(8) 0.095(3) Uani 1 1 d . . .
H16B H 0.4003 0.2434 0.8246 0.142 Uiso 1 1 calc R . .
H16C H 0.3567 0.2882 0.7233 0.142 Uiso 1 1 calc R . .
H16D H 0.4228 0.2248 0.7319 0.142 Uiso 1 1 calc R . .
C163 C 0.2649(5) 0.1829(4) 0.6025(5) 0.069(2) Uani 1 1 d . . .
H16E H 0.2208 0.1454 0.5793 0.104 Uiso 1 1 calc R . .
H16F H 0.3090 0.1718 0.5785 0.104 Uiso 1 1 calc R . .
H16G H 0.2398 0.2303 0.5769 0.104 Uiso 1 1 calc R . .
O21 O -0.0250(14) 0.5387(9) 0.7693(10) 0.80(9) Uiso 0.50 1 d PG A -2
C22 C -0.0222(14) 0.4651(7) 0.7423(13) 0.124(8) Uiso 0.50 1 d PG A -2
H22A H -0.0704 0.4392 0.7427 0.149 Uiso 0.50 1 d PG A -2
H22B H 0.0284 0.4422 0.7887 0.149 Uiso 0.50 1 d PG A -2
C23 C -0.0230(15) 0.4638(6) 0.6455(14) 0.68(9) Uiso 0.50 1 d PG A -2
H23A H -0.0715 0.4374 0.6010 0.820 Uiso 0.50 1 d PG A -2
H23B H 0.0273 0.4404 0.6470 0.820 Uiso 0.50 1 d PG A -2
C24 C -0.0262(10) 0.5367(7) 0.6127(9) 0.078(4) Uiso 0.50 1 d PG A -2
H24A H 0.0225 0.5472 0.5990 0.094 Uiso 0.50 1 d PG A -2
H24B H -0.0763 0.5442 0.5530 0.094 Uiso 0.50 1 d PG A -2
C25 C -0.0275(11) 0.5830(6) 0.6892(10) 0.082(4) Uiso 0.50 1 d PG A -2
H25A H 0.0206 0.6150 0.7110 0.098 Uiso 0.50 1 d PG A -2
H25B H -0.0781 0.6120 0.6650 0.098 Uiso 0.50 1 d PG A -2
O31 O 0.1819(9) 0.0402(10) 1.3311(15) 0.192(9) Uiso 0.50 1 d PG B -3
C32 C 0.1875(9) 0.0173(14) 1.2419(12) 0.201(14) Uiso 0.50 1 d PG B -3
H32A H 0.1548 0.0490 1.1882 0.241 Uiso 0.50 1 d PG B -3
H32B H 0.1657 -0.0311 1.2253 0.241 Uiso 0.50 1 d PG B -3
C33 C 0.2743(10) 0.0194(13) 1.2571(10) 0.147(10) Uiso 0.50 1 d PG B -3
H33A H 0.2818 0.0520 1.2105 0.176 Uiso 0.50 1 d PG B -3
H33B H 0.2928 -0.0281 1.2476 0.176 Uiso 0.50 1 d PG B -3
C34 C 0.3223(7) 0.0435(9) 1.3557(11) 0.086(5) Uiso 0.50 1 d PG B -3
H34A H 0.3522 0.0873 1.3549 0.103 Uiso 0.50 1 d PG B -3
H34B H 0.3631 0.0072 1.3920 0.103 Uiso 0.50 1 d PG B -3
C35 C 0.2652(11) 0.0564(11) 1.4014(11) 0.168(12) Uiso 0.50 1 d PG B -3
H35A H 0.2795 0.0261 1.4591 0.201 Uiso 0.50 1 d PG B -3
H35B H 0.2686 0.1062 1.4219 0.201 Uiso 0.50 1 d PG B -3
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
Mn1 N1 2.077(5) . ?
Mn1 N1 2.077(4) 6 ?
Mn1 Cl1 2.391(2) . ?
Mn1 Cl2 2.412(2) . ?
Cl1 Mn2 2.576(2) . ?
Cl2 Mn2 2.5266(19) . ?
Mn2 O4 2.200(6) 5_556 ?
Mn2 O4 2.200(6) . ?
Mn2 Cl2 2.5266(19) 5_556 ?
Mn2 Cl1 2.576(2) 5_556 ?
N1 C1 1.344(7) . ?
N1 C11 1.434(7) . ?
C1 C2 1.399(7) . ?
C1 C3 1.509(8) . ?
C2 C1 1.399(7) 6 ?
O4 C5 1.454(7) 2_556 ?
O4 C5 1.454(7) . ?
C5 C6 1.522(9) . ?
C6 C6 1.513(13) 2_556 ?
C11 C16 1.409(8) . ?
C11 C12 1.420(7) . ?
C12 C13 1.404(8) . ?
C12 C121 1.518(8) . ?
C13 C14 1.391(10) . ?
C14 C15 1.390(9) . ?
C15 C16 1.379(9) . ?
C16 C161 1.532(8) . ?
C121 C123 1.518(8) . ?
C121 C122 1.526(9) . ?
C161 C163 1.501(9) . ?
C161 C162 1.557(9) . ?
O21 C25 1.4200 . ?
O21 C22 1.4201 . ?
C22 C23 1.4200 . ?
C23 C24 1.4200 . ?
C24 C25 1.4201 . ?
O31 C35 1.4199 . ?
O31 C32 1.4199 . ?
C32 C33 1.4200 . ?
C33 C34 1.4200 . ?
C34 C35 1.4200 . ?
