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#$Date: 2022-05-13 12:30:02 +0300 (Fri, 13 May 2022) $
#$Revision: 275412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/30/4063055.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_4063055
loop_
_publ_author_name
'Chai, Jianfang'
'Zhu, Hongping'
'Roesky, Herbert W.'
'He, Cheng'
'Schmidt, Hans-Georg'
'Noltemeyer, Mathias'
_publ_section_title
'Synthesis, Structure, and Reactivity of β-Diketiminate Complexes of Manganese(II)'
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3284
_journal_paper_doi               10.1021/om049857l
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C38 H54 Mn N2 O'
_chemical_formula_weight         609.77
_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                   10.007(2)
_cell_length_b                   16.985(3)
_cell_length_c                   20.081(4)
_cell_measurement_temperature    133(2)
_cell_volume                     3413.3(12)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.187
_cod_original_formula_sum        'C38 H54 Mn N2 O  incl. THF'
_cod_database_code               4063055
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 0.29708(2) 0.116399(13) 0.249895(14) 0.01430(7) Uani 1 1 d . . .
N1 N 0.42097(16) 0.16643(9) 0.17515(7) 0.0150(3) Uani 1 1 d . . .
N2 N 0.42996(16) 0.15773(9) 0.32506(7) 0.0144(3) Uani 1 1 d . . .
C1 C 0.49852(18) 0.22853(10) 0.18796(9) 0.0152(4) Uani 1 1 d . . .
C2 C 0.53089(14) 0.25496(9) 0.25228(10) 0.0161(3) Uani 1 1 d . . .
H2A H 0.5734 0.3049 0.2540 0.019 Uiso 1 1 calc R . .
C3 C 0.51011(17) 0.21892(10) 0.31434(9) 0.0158(4) Uani 1 1 d . . .
C4 C 0.5603(2) 0.27534(11) 0.13144(9) 0.0204(4) Uani 1 1 d . . .
H4A H 0.5778 0.2403 0.0937 0.031 Uiso 1 1 calc R . .
H4B H 0.6444 0.2989 0.1465 0.031 Uiso 1 1 calc R . .
H4C H 0.4986 0.3171 0.1176 0.031 Uiso 1 1 calc R . .
C5 C 0.5923(2) 0.25326(12) 0.37091(9) 0.0238(4) Uani 1 1 d . . .
H5A H 0.5426 0.2483 0.4127 0.036 Uiso 1 1 calc R . .
H5B H 0.6102 0.3090 0.3620 0.036 Uiso 1 1 calc R . .
H5C H 0.6770 0.2247 0.3745 0.036 Uiso 1 1 calc R . .
C6 C 0.2226(2) -0.00362(12) 0.18352(10) 0.0322(5) Uani 1 1 d . . .
H6A H 0.2276 -0.0096 0.1340 0.039 Uiso 1 1 calc R . .
C7 C 0.1147(2) 0.02790(12) 0.21937(11) 0.0312(5) Uani 1 1 d . . .
H7A H 0.0271 0.0444 0.1999 0.037 Uiso 1 1 calc R . .
C8 C 0.1411(2) 0.01735(12) 0.28802(11) 0.0265(5) Uani 1 1 d . . .
H8A H 0.0747 0.0244 0.3247 0.032 Uiso 1 1 calc R . .
C9 C 0.2654(2) -0.02050(11) 0.29405(10) 0.0250(4) Uani 1 1 d . . .
H9A H 0.3045 -0.0418 0.3362 0.030 Uiso 1 1 calc R . .
C10 C 0.3153(2) -0.03308(11) 0.22965(10) 0.0296(5) Uani 1 1 d . . .
H10A H 0.3992 -0.0622 0.2184 0.036 Uiso 1 1 calc R . .
C11 C 0.41493(19) 0.13687(10) 0.10770(9) 0.0173(4) Uani 1 1 d . . .
C12 C 0.50328(19) 0.07635(11) 0.08925(9) 0.0196(4) Uani 1 1 d . . .
C13 C 0.4946(2) 0.04657(12) 0.02455(10) 0.0264(4) Uani 1 1 d . . .
H13A H 0.5540 0.0060 0.0110 0.032 Uiso 1 1 calc R . .
C14 C 0.4013(2) 0.07488(13) -0.02010(10) 0.0329(5) Uani 1 1 d . . .
H14A H 0.3978 0.0544 -0.0641 0.039 Uiso 1 1 calc R . .
C15 C 0.3130(2) 0.13304(12) -0.00076(9) 0.0307(5) Uani 1 1 d . . .
H15A H 0.2481 0.1515 -0.0316 0.037 Uiso 1 1 calc R . .
C16 C 0.3173(2) 0.16525(11) 0.06330(9) 0.0225(4) Uani 1 1 d . . .
C121 C 0.6050(2) 0.04350(12) 0.13787(10) 0.0237(4) Uani 1 1 d . . .
H12A H 0.5654 0.0479 0.1834 0.028 Uiso 1 1 calc R . .
C122 C 0.6356(2) -0.04397(13) 0.12571(11) 0.0389(5) Uani 1 1 d . . .
H12B H 0.5516 -0.0732 0.1213 0.058 Uiso 1 1 calc R . .
H12C H 0.6868 -0.0649 0.1633 0.058 Uiso 1 1 calc R . .
H12D H 0.6879 -0.0495 0.0847 0.058 Uiso 1 1 calc R . .
C123 C 0.7364(2) 0.08965(14) 0.13840(13) 0.0394(6) Uani 1 1 d . . .
H12E H 0.7189 0.1443 0.1515 0.059 Uiso 1 1 calc R . .
H12F H 0.7761 0.0887 0.0938 0.059 Uiso 1 1 calc R . .
H12G H 0.7982 0.0655 0.1703 0.059 Uiso 1 1 calc R . .
C161 C 0.2168(2) 0.22798(12) 0.08232(10) 0.0302(5) Uani 1 1 d . . .
H16A H 0.2342 0.2430 0.1297 0.036 Uiso 1 1 calc R . .
C162 C 0.2304(2) 0.30238(13) 0.03980(11) 0.0388(5) Uani 1 1 d . . .
H16B H 0.3221 0.3222 0.0427 0.058 Uiso 1 1 calc R . .
H16C H 0.1684 0.3426 0.0561 0.058 Uiso 1 1 calc R . .
H16D H 0.2093 0.2899 -0.0067 0.058 Uiso 1 1 calc R . .
C163 C 0.0731(2) 0.19674(16) 0.07800(12) 0.0440(6) Uani 1 1 d . . .
H16E H 0.0625 0.1522 0.1085 0.066 Uiso 1 1 calc R . .
H16F H 0.0546 0.1795 0.0324 0.066 Uiso 1 1 calc R . .
H16G H 0.0105 0.2386 0.0903 0.066 Uiso 1 1 calc R . .
C21 C 0.43993(18) 0.11765(11) 0.38815(8) 0.0178(4) Uani 1 1 d . . .
C22 C 0.34158(19) 0.13022(12) 0.43724(9) 0.0232(4) Uani 1 1 d . . .
C23 C 0.3537(2) 0.08967(14) 0.49757(10) 0.0349(5) Uani 1 1 d . . .
H23A H 0.2893 0.0981 0.5315 0.042 Uiso 1 1 calc R . .
C24 C 0.4571(2) 0.03772(15) 0.50890(10) 0.0395(6) Uani 1 1 d . . .
H24A H 0.4633 0.0109 0.5503 0.047 Uiso 1 1 calc R . .
C25 C 0.5513(2) 0.02469(13) 0.46006(10) 0.0307(5) Uani 1 1 d . . .
H25A H 0.6215 -0.0118 0.4680 0.037 Uiso 1 1 calc R . .
C26 C 0.54550(19) 0.06416(11) 0.39907(9) 0.0203(4) Uani 1 1 d . . .
C221 C 0.2279(2) 0.18771(12) 0.42676(9) 0.0253(4) Uani 1 1 d . . .
H22A H 0.2207 0.1978 0.3778 0.030 Uiso 1 1 calc R . .
C222 C 0.2562(2) 0.26661(13) 0.46071(12) 0.0381(5) Uani 1 1 d . . .
H22B H 0.3352 0.2909 0.4405 0.057 Uiso 1 1 calc R . .
H22C H 0.2725 0.2579 0.5083 0.057 Uiso 1 1 calc R . .
H22D H 0.1791 0.3015 0.4551 0.057 Uiso 1 1 calc R . .
C223 C 0.0929(2) 0.15555(13) 0.45045(11) 0.0320(5) Uani 1 1 d . . .
H22E H 0.0742 0.1056 0.4279 0.048 Uiso 1 1 calc R . .
H22F H 0.0223 0.1936 0.4399 0.048 Uiso 1 1 calc R . .
H22G H 0.0958 0.1470 0.4987 0.048 Uiso 1 1 calc R . .
C261 C 0.65164(19) 0.04799(12) 0.34702(10) 0.0244(4) Uani 1 1 d . . .
H26A H 0.6355 0.0840 0.3084 0.029 Uiso 1 1 calc R . .
C262 C 0.7933(2) 0.06385(15) 0.37353(14) 0.0469(6) Uani 1 1 d . . .
H26B H 0.7988 0.1180 0.3901 0.070 Uiso 1 1 calc R . .
H26C H 0.8582 0.0564 0.3375 0.070 Uiso 1 1 calc R . .
H26D H 0.8132 0.0272 0.4099 0.070 Uiso 1 1 calc R . .
C263 C 0.6459(2) -0.03643(14) 0.32161(12) 0.0379(5) Uani 1 1 d . . .
H26E H 0.5560 -0.0477 0.3048 0.057 Uiso 1 1 calc R . .
H26F H 0.6672 -0.0727 0.3581 0.057 Uiso 1 1 calc R . .
H26G H 0.7110 -0.0432 0.2856 0.057 Uiso 1 1 calc R . .
O31 O 0.14490(11) 0.21590(6) 0.25638(8) 0.0216(3) Uani 1 1 d . . .
C32 C 0.18577(19) 0.29759(10) 0.26325(10) 0.0271(5) Uani 1 1 d . . .
H32A H 0.2323 0.3058 0.3062 0.033 Uiso 1 1 calc R . .
H32B H 0.2469 0.3126 0.2266 0.033 Uiso 1 1 calc R . .
C33 C 0.0648(3) 0.34395(16) 0.2606(4) 0.127(2) Uani 1 1 d . . .
H33A H 0.0689 0.3867 0.2940 0.152 Uiso 1 1 calc R . .
H33B H 0.0552 0.3681 0.2160 0.152 Uiso 1 1 calc R . .
C34 C -0.0461(3) 0.29470(16) 0.2738(2) 0.0773(12) Uani 1 1 d . . .
H34A H -0.1205 0.3069 0.2430 0.093 Uiso 1 1 calc R . .
H34B H -0.0777 0.3024 0.3201 0.093 Uiso 1 1 calc R . .
C35 C 0.00065(18) 0.21174(12) 0.26393(12) 0.0343(6) Uani 1 1 d . . .
H35A H -0.0233 0.1789 0.3028 0.041 Uiso 1 1 calc R . .
H35B H -0.0408 0.1887 0.2236 0.041 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 N1 2.1242(15) . ?
Mn1 N2 2.1306(15) . ?
Mn1 O31 2.2787(12) . ?
Mn1 C8 2.419(2) . ?
Mn1 C7 2.442(2) . ?
Mn1 C9 2.5088(19) . ?
Mn1 C6 2.547(2) . ?
Mn1 C10 2.5778(19) . ?
N1 C1 1.335(2) . ?
N1 C11 1.446(2) . ?
N2 C3 1.330(2) . ?
N2 C21 1.442(2) . ?
C1 C2 1.405(3) . ?
C1 C4 1.518(2) . ?
C2 C3 1.404(3) . ?
C3 C5 1.519(3) . ?
C6 C10 1.403(3) . ?
C6 C7 1.404(3) . ?
C7 C8 1.415(3) . ?
C8 C9 1.405(3) . ?
C9 C10 1.403(3) . ?
C11 C12 1.406(3) . ?
C11 C16 1.408(3) . ?
C12 C13 1.397(3) . ?
C12 C121 1.516(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.399(3) . ?
C16 C161 1.514(3) . ?
C121 C123 1.531(3) . ?
C121 C122 1.537(3) . ?
C161 C162 1.531(3) . ?
C161 C163 1.536(3) . ?
C21 C22 1.409(2) . ?
C21 C26 1.411(3) . ?
C22 C23 1.399(3) . ?
C22 C221 1.514(3) . ?
C23 C24 1.378(3) . ?
C24 C25 1.379(3) . ?
C25 C26 1.398(3) . ?
C26 C261 1.515(3) . ?
C221 C222 1.530(3) . ?
C221 C223 1.534(3) . ?
C261 C263 1.523(3) . ?
C261 C262 1.538(3) . ?
O31 C32 1.453(2) . ?
O31 C35 1.453(2) . ?
C32 C33 1.445(3) . ?
C33 C34 1.415(4) . ?
C34 C35 1.498(3) . ?
