#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063051.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_4063051
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049857l
_journal_year                    2004
_chemical_formula_sum            'C37 H61 Cl2 Li Mn N2 O2'
_chemical_formula_weight         698.66
_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                 100.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.053(2)
_cell_length_b                   21.327(4)
_cell_length_c                   15.706(3)
_cell_measurement_temperature    153(2)
_cell_volume                     3974.3(14)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.168
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4063051
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
Mn1 Mn 0.24342(3) 0.238731(18) 0.50533(3) 0.02456(13) Uani 1 1 d . . .
Cl1 Cl 0.36081(6) 0.24904(4) 0.64234(5) 0.0414(2) Uani 1 1 d . . .
Cl2 Cl 0.38817(6) 0.25647(3) 0.42191(5) 0.03328(18) Uani 1 1 d . . .
N1 N 0.10247(17) 0.29636(10) 0.47524(14) 0.0252(5) Uani 1 1 d . . .
N2 N 0.14638(17) 0.15812(10) 0.48470(14) 0.0239(5) Uani 1 1 d . . .
C1 C 0.0057(2) 0.27506(13) 0.43089(18) 0.0282(6) Uani 1 1 d . . .
C2 C -0.0177(2) 0.21220(13) 0.41058(18) 0.0284(6) Uani 1 1 d . . .
H2A H -0.0850 0.2051 0.3702 0.034 Uiso 1 1 calc R . .
C3 C 0.0421(2) 0.15795(12) 0.44020(17) 0.0263(6) Uani 1 1 d . . .
C4 C -0.0895(2) 0.32000(14) 0.3995(2) 0.0404(7) Uani 1 1 d . . .
H4A H -0.0838 0.3564 0.4382 0.061 Uiso 1 1 calc R . .
H4B H -0.1618 0.2989 0.3991 0.061 Uiso 1 1 calc R . .
H4C H -0.0847 0.3340 0.3408 0.061 Uiso 1 1 calc R . .
C5 C -0.0206(2) 0.09682(14) 0.4209(2) 0.0374(7) Uani 1 1 d . . .
H5A H 0.0332 0.0632 0.4155 0.056 Uiso 1 1 calc R . .
H5B H -0.0745 0.1007 0.3667 0.056 Uiso 1 1 calc R . .
H5C H -0.0611 0.0869 0.4681 0.056 Uiso 1 1 calc R . .
C11 C 0.1118(2) 0.36056(12) 0.50308(18) 0.0273(6) Uani 1 1 d . . .
C12 C 0.1047(2) 0.37330(13) 0.59018(19) 0.0326(6) Uani 1 1 d . . .
C13 C 0.1168(2) 0.43509(14) 0.6183(2) 0.0396(7) Uani 1 1 d . . .
H13A H 0.1108 0.4447 0.6764 0.048 Uiso 1 1 calc R . .
C14 C 0.1373(3) 0.48261(14) 0.5639(2) 0.0413(7) Uani 1 1 d . . .
H14A H 0.1453 0.5245 0.5844 0.050 Uiso 1 1 calc R . .
C15 C 0.1461(2) 0.46933(14) 0.4797(2) 0.0387(7) Uani 1 1 d . . .
H15A H 0.1601 0.5025 0.4426 0.046 Uiso 1 1 calc R . .
C16 C 0.1349(2) 0.40843(13) 0.4477(2) 0.0317(6) Uani 1 1 d . . .
C121 C 0.0796(3) 0.32224(15) 0.6509(2) 0.0411(7) Uani 1 1 d . . .
H12A H 0.1065 0.2818 0.6295 0.049 Uiso 1 1 calc R . .
C122 C -0.0468(3) 0.3159(2) 0.6486(3) 0.0723(12) Uani 1 1 d . . .
H12B H -0.0841 0.3055 0.5897 0.108 Uiso 1 1 calc R . .
H12C H -0.0767 0.3557 0.6663 0.108 Uiso 1 1 calc R . .
H12D H -0.0609 0.2826 0.6882 0.108 Uiso 1 1 calc R . .
C123 C 0.1395(4) 0.33064(18) 0.7438(2) 0.0563(9) Uani 1 1 d . . .
H12E H 0.2208 0.3348 0.7450 0.084 Uiso 1 1 calc R . .
H12F H 0.1252 0.2941 0.7781 0.084 Uiso 1 1 calc R . .
H12G H 0.1112 0.3685 0.7682 0.084 Uiso 1 1 calc R . .
C161 C 0.1477(3) 0.39611(14) 0.3545(2) 0.0369(7) Uani 1 1 d . . .
H16A H 0.1325 0.3506 0.3419 0.044 Uiso 1 1 calc R . .
C162 C 0.2682(3) 0.41025(15) 0.3418(2) 0.0463(8) Uani 1 1 d . . .
H16B H 0.3213 0.3851 0.3823 0.069 Uiso 1 1 calc R . .
H16C H 0.2844 0.4549 0.3525 0.069 Uiso 1 1 calc R . .
H16D H 0.2762 0.3999 0.2823 0.069 Uiso 1 1 calc R . .
C163 C 0.0639(3) 0.43449(17) 0.2902(2) 0.0499(8) Uani 1 1 d . . .
H16E H -0.0129 0.4265 0.3001 0.075 Uiso 1 1 calc R . .
H16F H 0.0699 0.4223 0.2310 0.075 Uiso 1 1 calc R . .
H16G H 0.0812 0.4792 0.2984 0.075 Uiso 1 1 calc R . .
C21 C 0.1933(2) 0.10161(12) 0.52482(18) 0.0273(6) Uani 1 1 d . . .
C22 C 0.2675(2) 0.06597(13) 0.48485(19) 0.0325(6) Uani 1 1 d . . .
C23 C 0.3164(3) 0.01285(15) 0.5275(2) 0.0457(8) Uani 1 1 d . . .
H23A H 0.3661 -0.0121 0.5011 0.055 Uiso 1 1 calc R . .
C24 C 0.2936(3) -0.00400(16) 0.6074(2) 0.0528(9) Uani 1 1 d . . .
H24A H 0.3275 -0.0404 0.6356 0.063 Uiso 1 1 calc R . .
C25 C 0.2221(3) 0.03171(16) 0.6463(2) 0.0474(8) Uani 1 1 d . . .
H25A H 0.2078 0.0199 0.7017 0.057 Uiso 1 1 calc R . .
C26 C 0.1700(2) 0.08486(13) 0.60648(19) 0.0343(6) Uani 1 1 d . . .
C221 C 0.2938(2) 0.08311(14) 0.3969(2) 0.0374(7) Uani 1 1 d . . .
H22A H 0.2662 0.1269 0.3837 0.045 Uiso 1 1 calc R . .
C222 C 0.2328(3) 0.0410(2) 0.3266(3) 0.0662(11) Uani 1 1 d . . .
H22B H 0.1513 0.0457 0.3233 0.099 Uiso 1 1 calc R . .
H22C H 0.2543 -0.0027 0.3399 0.099 Uiso 1 1 calc R . .
H22D H 0.2533 0.0527 0.2711 0.099 Uiso 1 1 calc R . .
C223 C 0.4185(3) 0.0823(2) 0.3939(3) 0.0584(10) Uani 1 1 d . . .
H22E H 0.4591 0.1070 0.4421 0.088 Uiso 1 1 calc R . .
H22F H 0.4313 0.1003 0.3391 0.088 Uiso 1 1 calc R . .
H22G H 0.4459 0.0389 0.3986 0.088 Uiso 1 1 calc R . .
C261 C 0.0914(3) 0.12293(15) 0.6518(2) 0.0418(7) Uani 1 1 d . . .
H26A H 0.0644 0.1595 0.6139 0.050 Uiso 1 1 calc R . .
C262 C -0.0120(3) 0.0848(2) 0.6642(3) 0.0598(10) Uani 1 1 d . . .
H26B H -0.0517 0.0702 0.6079 0.090 Uiso 1 1 calc R . .
H26C H -0.0625 0.1111 0.6914 0.090 Uiso 1 1 calc R . .
H26D H 0.0120 0.0486 0.7013 0.090 Uiso 1 1 calc R . .
C263 C 0.1507(4) 0.1485(2) 0.7377(2) 0.0627(10) Uani 1 1 d . . .
H26E H 0.2144 0.1747 0.7285 0.094 Uiso 1 1 calc R . .
H26F H 0.1784 0.1136 0.7762 0.094 Uiso 1 1 calc R . .
H26G H 0.0978 0.1737 0.7640 0.094 Uiso 1 1 calc R . .
Li1 Li 0.4966(4) 0.2822(2) 0.5594(3) 0.0371(11) Uani 1 1 d . . .
O1 O 0.50852(17) 0.37322(9) 0.56314(14) 0.0405(5) Uani 1 1 d . . .
O2 O 0.63900(18) 0.23724(10) 0.60124(15) 0.0426(5) Uani 1 1 d . . .
C31 C 0.5909(5) 0.4087(2) 0.5316(4) 0.098(2) Uani 1 1 d . . .
H31A H 0.5530 0.4444 0.4981 0.118 Uiso 1 1 calc R . .
H31B H 0.6429 0.4264 0.5817 0.118 Uiso 1 1 calc R . .
C32 C 0.6524(6) 0.3784(3) 0.4816(5) 0.130(3) Uani 1 1 d . . .
H32A H 0.7056 0.4076 0.4624 0.195 Uiso 1 1 calc R . .
H32B H 0.6025 0.3610 0.4312 0.195 Uiso 1 1 calc R . .
H32C H 0.6941 0.3443 0.5148 0.195 Uiso 1 1 calc R . .
C33 C 0.4175(3) 0.41028(16) 0.5821(2) 0.0487(8) Uani 1 1 d . . .
H33A H 0.3512 0.3829 0.5823 0.058 Uiso 1 1 calc R . .
H33B H 0.3969 0.4418 0.5357 0.058 Uiso 1 1 calc R . .
C34 C 0.4440(4) 0.4427(3) 0.6655(3) 0.0867(16) Uani 1 1 d . . .
H34A H 0.3800 0.4690 0.6737 0.130 Uiso 1 1 calc R . .
H34B H 0.5108 0.4691 0.6663 0.130 Uiso 1 1 calc R . .
H34C H 0.4591 0.4117 0.7122 0.130 Uiso 1 1 calc R . .
C35 C 0.6585(5) 0.1791(2) 0.5604(3) 0.0879(15) Uani 1 1 d . . .
H35A H 0.7164 0.1549 0.5995 0.105 Uiso 1 1 calc R . .
H35B H 0.5881 0.1542 0.5511 0.105 Uiso 1 1 calc R . .
C36 C 0.6924(6) 0.1867(3) 0.4849(5) 0.132(3) Uani 1 1 d . . .
H36A H 0.7049 0.1456 0.4603 0.198 Uiso 1 1 calc R . .
H36B H 0.7628 0.2107 0.4936 0.198 Uiso 1 1 calc R . .
H36C H 0.6344 0.2095 0.4451 0.198 Uiso 1 1 calc R . .
C37 C 0.6684(4) 0.23162(19) 0.6932(3) 0.0648(11) Uani 1 1 d . . .
H37A H 0.7466 0.2159 0.7087 0.078 Uiso 1 1 calc R . .
H37B H 0.6178 0.2008 0.7141 0.078 Uiso 1 1 calc R . .
C38 C 0.6590(3) 0.2921(2) 0.7358(2) 0.0572(10) Uani 1 1 d . . .
H38A H 0.6802 0.2870 0.7986 0.086 Uiso 1 1 calc R . .
H38B H 0.5811 0.3072 0.7218 0.086 Uiso 1 1 calc R . .
H38C H 0.7094 0.3226 0.7156 0.086 Uiso 1 1 calc R . .
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 N2 2.072(2) . ?
Mn1 N1 2.083(2) . ?
Mn1 Cl1 2.3688(11) . ?
Mn1 Cl2 2.3887(10) . ?
Mn1 Li1 3.159(5) . ?
Cl1 Li1 2.371(5) . ?
Cl2 Li1 2.383(5) . ?
N1 C1 1.329(3) . ?
N1 C11 1.436(3) . ?
N2 C3 1.327(3) . ?
N2 C21 1.430(3) . ?
C1 C2 1.395(4) . ?
C1 C4 1.510(4) . ?
C2 C3 1.399(4) . ?
C3 C5 1.510(4) . ?
C11 C16 1.401(4) . ?
C11 C12 1.412(4) . ?
C12 C13 1.389(4) . ?
C12 C121 1.512(4) . ?
C13 C14 1.376(5) . ?
C14 C15 1.374(5) . ?
C15 C16 1.391(4) . ?
C16 C161 1.521(4) . ?
C121 C123 1.521(5) . ?
C121 C122 1.524(5) . ?
C161 C162 1.531(4) . ?
C161 C163 1.533(4) . ?
C21 C22 1.403(4) . ?
C21 C26 1.406(4) . ?
C22 C23 1.393(4) . ?
C22 C221 1.514(4) . ?
C23 C24 1.379(5) . ?
C24 C25 1.372(5) . ?
C25 C26 1.390(4) . ?
C26 C261 1.516(4) . ?
C221 C222 1.510(5) . ?
C221 C223 1.512(4) . ?
C261 C263 1.513(5) . ?
C261 C262 1.530(5) . ?
Li1 O1 1.948(6) . ?
Li1 O2 1.975(6) . ?
O1 C31 1.406(4) . ?
O1 C33 1.425(4) . ?
O2 C37 1.431(4) . ?
O2 C35 1.435(5) . ?
C31 C32 1.337(6) . ?
C33 C34 1.466(5) . ?
C35 C36 1.330(7) . ?
C37 C38 1.467(6) . ?
