#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063054.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_4063054
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049857l
_journal_year                    2004
_chemical_formula_sum            'C40 H62 Cl2 Mn N4'
_chemical_formula_weight         724.78
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.218(4)
_cell_length_b                   12.606(10)
_cell_length_c                   28.93(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4092(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.177
_cod_database_code               4063054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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 -0.16144(3) -0.47310(3) -0.109270(11) 0.01993(9) Uani 1 1 d . . .
Cl1 Cl -0.02511(6) -0.56001(5) -0.05838(2) 0.03180(18) Uani 1 1 d . . .
Cl2 Cl -0.35874(6) -0.49009(5) -0.08442(2) 0.03165(17) Uani 1 1 d . . .
N1 N -0.09569(17) -0.31978(14) -0.12215(6) 0.0180(5) Uani 1 1 d . . .
N2 N -0.12678(16) -0.52048(15) -0.17794(6) 0.0202(5) Uani 1 1 d . . .
C1 C -0.0123(2) -0.30493(18) -0.15361(8) 0.0203(7) Uani 1 1 d . . .
C2 C 0.0199(2) -0.38083(19) -0.18689(8) 0.0244(7) Uani 1 1 d . . .
C3 C -0.0370(2) -0.47495(19) -0.20008(7) 0.0227(6) Uani 1 1 d . . .
C4 C 0.0540(3) -0.20108(19) -0.15595(8) 0.0312(8) Uani 1 1 d . . .
H4A H -0.0032 -0.1428 -0.1593 0.047 Uiso 1 1 calc R . .
H4B H 0.1080 -0.2017 -0.1826 0.047 Uiso 1 1 calc R . .
H4C H 0.1001 -0.1912 -0.1275 0.047 Uiso 1 1 calc R . .
C5 C 0.0097(2) -0.5256(2) -0.24429(8) 0.0285(7) Uani 1 1 d . . .
H5A H 0.0284 -0.6004 -0.2385 0.043 Uiso 1 1 calc R . .
H5B H 0.0819 -0.4884 -0.2543 0.043 Uiso 1 1 calc R . .
H5C H -0.0512 -0.5205 -0.2685 0.043 Uiso 1 1 calc R . .
C11 C -0.1300(2) -0.22948(17) -0.09406(7) 0.0201(7) Uani 1 1 d . . .
C12 C -0.2286(2) -0.16884(18) -0.10776(8) 0.0268(7) Uani 1 1 d . . .
C13 C -0.2564(2) -0.0780(2) -0.08212(9) 0.0295(8) Uani 1 1 d . . .
H13A H -0.3221 -0.0353 -0.0912 0.035 Uiso 1 1 calc R . .
C14 C -0.1905(2) -0.04957(19) -0.04398(9) 0.0345(8) Uani 1 1 d . . .
H14A H -0.2092 0.0133 -0.0274 0.041 Uiso 1 1 calc R . .
C15 C -0.0980(2) -0.11214(18) -0.03007(8) 0.0278(7) Uani 1 1 d . . .
H15A H -0.0543 -0.0926 -0.0032 0.033 Uiso 1 1 calc R . .
C16 C -0.0652(2) -0.20394(18) -0.05392(8) 0.0238(7) Uani 1 1 d . . .
C121 C -0.3044(2) -0.2002(2) -0.14882(8) 0.0348(8) Uani 1 1 d . . .
H12A H -0.2758 -0.2709 -0.1599 0.042 Uiso 1 1 calc R . .
C122 C -0.2923(4) -0.1215(3) -0.18898(11) 0.0980(15) Uani 1 1 d . . .
H12B H -0.3546 -0.1356 -0.2120 0.147 Uiso 1 1 calc R . .
H12C H -0.2138 -0.1297 -0.2034 0.147 Uiso 1 1 calc R . .
H12D H -0.3009 -0.0490 -0.1773 0.147 Uiso 1 1 calc R . .
C123 C -0.4346(3) -0.2114(3) -0.13631(10) 0.0469(10) Uani 1 1 d . . .
H12E H -0.4787 -0.2396 -0.1629 0.070 Uiso 1 1 calc R . .
H12F H -0.4669 -0.1418 -0.1279 0.070 Uiso 1 1 calc R . .
H12G H -0.4427 -0.2601 -0.1101 0.070 Uiso 1 1 calc R . .
C161 C 0.0324(2) -0.27383(19) -0.03491(8) 0.0263(7) Uani 1 1 d . . .
H16A H 0.0489 -0.3304 -0.0583 0.032 Uiso 1 1 calc R . .
C162 C 0.1478(3) -0.2172(2) -0.02530(11) 0.0472(9) Uani 1 1 d . . .
H16B H 0.2068 -0.2681 -0.0139 0.071 Uiso 1 1 calc R . .
H16C H 0.1345 -0.1621 -0.0020 0.071 Uiso 1 1 calc R . .
H16D H 0.1771 -0.1845 -0.0538 0.071 Uiso 1 1 calc R . .
C163 C -0.0147(3) -0.3285(2) 0.00932(9) 0.0406(9) Uani 1 1 d . . .
H16E H -0.0919 -0.3616 0.0028 0.061 Uiso 1 1 calc R . .
H16F H -0.0241 -0.2756 0.0339 0.061 Uiso 1 1 calc R . .
H16G H 0.0422 -0.3829 0.0193 0.061 Uiso 1 1 calc R . .
C21 C -0.1904(2) -0.60404(19) -0.20146(8) 0.0242(7) Uani 1 1 d . . .
C22 C -0.1687(3) -0.7099(2) -0.18969(9) 0.0334(8) Uani 1 1 d . . .
C23 C -0.2330(3) -0.7880(2) -0.21341(10) 0.0404(9) Uani 1 1 d . . .
H23A H -0.2213 -0.8604 -0.2055 0.048 Uiso 1 1 calc R . .
C24 C -0.3133(3) -0.7627(2) -0.24809(10) 0.0454(9) Uani 1 1 d . . .
H24A H -0.3547 -0.8176 -0.2639 0.055 Uiso 1 1 calc R . .
C25 C -0.3332(3) -0.6589(2) -0.25967(9) 0.0397(8) Uani 1 1 d . . .
H25A H -0.3883 -0.6418 -0.2835 0.048 Uiso 1 1 calc R . .
C26 C -0.2718(2) -0.5775(2) -0.23629(8) 0.0274(7) Uani 1 1 d . . .
C221 C -0.0831(3) -0.7410(2) -0.15151(10) 0.0408(9) Uani 1 1 d . . .
H22A H -0.0524 -0.6731 -0.1382 0.049 Uiso 1 1 calc R . .
C222 C 0.0242(3) -0.8005(4) -0.16868(13) 0.0842(15) Uani 1 1 d . . .
H22B H 0.0645 -0.7585 -0.1925 0.126 Uiso 1 1 calc R . .
H22C H -0.0011 -0.8686 -0.1818 0.126 Uiso 1 1 calc R . .
H22D H 0.0791 -0.8131 -0.1429 0.126 Uiso 1 1 calc R . .
C223 C -0.1425(4) -0.7977(4) -0.11311(15) 0.1539(18) Uani 1 1 d . . .
H22E H -0.0891 -0.7999 -0.0863 0.231 Uiso 1 1 calc R . .
H22F H -0.1615 -0.8702 -0.1228 0.231 Uiso 1 1 calc R . .
H22G H -0.2161 -0.7605 -0.1048 0.231 Uiso 1 1 calc R . .
C261 C -0.2981(2) -0.4633(2) -0.24908(9) 0.0349(8) Uani 1 1 d . . .
H26A H -0.2313 -0.4185 -0.2371 0.042 Uiso 1 1 calc R . .
C262 C -0.3086(3) -0.4431(3) -0.30139(9) 0.0571(11) Uani 1 1 d . . .
H26B H -0.3090 -0.3665 -0.3073 0.086 Uiso 1 1 calc R . .
H26C H -0.3829 -0.4743 -0.3129 0.086 Uiso 1 1 calc R . .
H26D H -0.2407 -0.4756 -0.3173 0.086 Uiso 1 1 calc R . .
C263 C -0.4125(3) -0.4278(2) -0.22490(11) 0.0522(10) Uani 1 1 d . . .
H26E H -0.4262 -0.3524 -0.2310 0.078 Uiso 1 1 calc R . .
H26F H -0.4046 -0.4391 -0.1915 0.078 Uiso 1 1 calc R . .
H26G H -0.4799 -0.4693 -0.2366 0.078 Uiso 1 1 calc R . .
C31 C -0.7368(2) -0.67159(19) -0.07031(8) 0.0249(7) Uani 1 1 d . . .
N32 N -0.65869(19) -0.64529(14) -0.10261(6) 0.0227(5) Uani 1 1 d . . .
C321 C -0.6569(2) -0.54454(19) -0.12975(8) 0.0289(7) Uani 1 1 d . . .
H32A H -0.5725 -0.5267 -0.1378 0.035 Uiso 1 1 calc R . .
C322 C -0.7097(3) -0.4545(2) -0.10151(10) 0.0447(9) Uani 1 1 d . . .
H32B H -0.6638 -0.4458 -0.0729 0.067 Uiso 1 1 calc R . .
H32C H -0.7927 -0.4710 -0.0939 0.067 Uiso 1 1 calc R . .
H32D H -0.7065 -0.3887 -0.1195 0.067 Uiso 1 1 calc R . .
C323 C -0.7265(3) -0.5622(2) -0.17390(9) 0.0467(9) Uani 1 1 d . . .
H32E H -0.6924 -0.6225 -0.1908 0.070 Uiso 1 1 calc R . .
H32F H -0.7222 -0.4984 -0.1932 0.070 Uiso 1 1 calc R . .
H32G H -0.8099 -0.5773 -0.1664 0.070 Uiso 1 1 calc R . .
C33 C -0.5804(2) -0.72937(19) -0.10984(8) 0.0249(7) Uani 1 1 d . . .
C331 C -0.4818(3) -0.7252(2) -0.14416(10) 0.0374(9) Uani 1 1 d . . .
H33A H -0.5145 -0.7104 -0.1749 0.056 Uiso 1 1 calc R . .
H33B H -0.4401 -0.7935 -0.1446 0.056 Uiso 1 1 calc R . .
H33C H -0.4257 -0.6690 -0.1355 0.056 Uiso 1 1 calc R . .
C34 C -0.6137(2) -0.8067(2) -0.07948(9) 0.0291(7) Uani 1 1 d . . .
C341 C -0.5593(3) -0.9133(2) -0.07191(10) 0.0445(9) Uani 1 1 d . . .
H34A H -0.5369 -0.9208 -0.0393 0.067 Uiso 1 1 calc R . .
H34B H -0.4883 -0.9206 -0.0913 0.067 Uiso 1 1 calc R . .
H34C H -0.6172 -0.9684 -0.0801 0.067 Uiso 1 1 calc R . .
N35 N -0.71114(19) -0.77010(16) -0.05485(7) 0.0263(6) Uani 1 1 d . . .
C351 C -0.7784(3) -0.8298(2) -0.01904(9) 0.0322(8) Uani 1 1 d . . .
H35A H -0.7186 -0.8695 -0.0001 0.039 Uiso 1 1 calc R . .
C352 C -0.8582(4) -0.9103(3) -0.04108(13) 0.1064(14) Uani 1 1 d . . .
H35B H -0.8100 -0.9613 -0.0585 0.160 Uiso 1 1 calc R . .
H35C H -0.9137 -0.8745 -0.0621 0.160 Uiso 1 1 calc R . .
H35D H -0.9033 -0.9477 -0.0171 0.160 Uiso 1 1 calc R . .
C353 C -0.8414(4) -0.7554(3) 0.01267(11) 0.0752(11) Uani 1 1 d . . .
H35E H -0.7827 -0.7120 0.0292 0.113 Uiso 1 1 calc R . .
H35F H -0.8887 -0.7960 0.0350 0.113 Uiso 1 1 calc R . .
H35G H -0.8941 -0.7092 -0.0053 0.113 Uiso 1 1 calc R . .
H2 H 0.0787(17) -0.3590(14) -0.2018(6) 0.000(5) Uiso 1 1 d . . .
H31 H -0.8009(19) -0.6354(17) -0.0596(7) 0.020(6) Uiso 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
Mn1 N1 2.102(2) . ?
Mn1 N2 2.111(2) . ?
Mn1 Cl2 2.3370(10) . ?
Mn1 Cl1 2.3890(11) . ?
N1 C1 1.318(3) . ?
N1 C11 1.451(3) . ?
N2 C3 1.325(3) . ?
N2 C21 1.443(3) . ?
C1 C2 1.405(3) . ?
C1 C4 1.507(3) . ?
C2 C3 1.400(3) . ?
C3 C5 1.523(3) . ?
C11 C12 1.402(3) . ?
C11 C16 1.408(3) . ?
C12 C13 1.399(4) . ?
C12 C121 1.514(4) . ?
C13 C14 1.376(4) . ?
C14 C15 1.364(4) . ?
C15 C16 1.397(3) . ?
C16 C161 1.509(4) . ?
C121 C123 1.511(4) . ?
C121 C122 1.534(5) . ?
C161 C162 1.504(4) . ?
C161 C163 1.546(4) . ?
C21 C22 1.399(4) . ?
C21 C26 1.400(3) . ?
C22 C23 1.400(4) . ?
C22 C221 1.515(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.369(4) . ?
C25 C26 1.409(4) . ?
C26 C261 1.516(4) . ?
C221 C223 1.480(5) . ?
C221 C222 1.503(5) . ?
C261 C263 1.528(4) . ?
C261 C262 1.539(4) . ?
C31 N32 1.324(3) . ?
C31 N35 1.351(3) . ?
N32 C33 1.392(3) . ?
N32 C321 1.493(3) . ?
C321 C323 1.514(4) . ?
C321 C322 1.519(4) . ?
C33 C34 1.364(4) . ?
C33 C331 1.487(4) . ?
C34 N35 1.384(3) . ?
C34 C341 1.492(4) . ?
N35 C351 1.486(3) . ?
C351 C353 1.490(4) . ?
C351 C352 1.496(5) . ?
