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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/31/4063105.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_4063105
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049886w
_journal_year                    2004
_chemical_formula_moiety         'C28 H50 Li2 N4 S2'
_chemical_formula_sum            'C28 H50 Li2 N4 S2'
_chemical_formula_weight         520.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.78(3)
_cell_angle_beta                 101.44(3)
_cell_angle_gamma                96.11(3)
_cell_formula_units_Z            2
_cell_length_a                   8.536(2)
_cell_length_b                   10.612(3)
_cell_length_c                   18.575(5)
_cell_measurement_temperature    223(2)
_cell_volume                     1638.6(7)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.055
_cod_database_code               4063105
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.1436(3) 0.7877(2) 0.14374(17) 0.0470(7) Uani 1 1 d . . .
C2 C 0.2381(3) 0.9024(2) 0.16902(17) 0.0462(7) Uani 1 1 d . . .
C3 C 0.3796(4) 0.9193(3) 0.13917(18) 0.0527(8) Uani 1 1 d . . .
H3 H 0.4482 0.9948 0.1524 0.063 Uiso 1 1 calc R . .
C4 C 0.4249(4) 0.8332(3) 0.0920(2) 0.0624(9) Uani 1 1 d . . .
H4 H 0.5224 0.8501 0.0758 0.075 Uiso 1 1 calc R . .
C5 C 0.3264(4) 0.7240(3) 0.0693(2) 0.0656(9) Uani 1 1 d . . .
H5 H 0.3555 0.6653 0.0373 0.079 Uiso 1 1 calc R . .
C6 C 0.1836(4) 0.7005(3) 0.09377(18) 0.0561(8) Uani 1 1 d . . .
H6 H 0.1134 0.6269 0.0773 0.067 Uiso 1 1 calc R . .
C9 C 0.3609(4) 1.1613(3) 0.30126(17) 0.0501(7) Uani 1 1 d . . .
C10 C 0.3383(3) 1.2658(3) 0.34524(16) 0.0459(7) Uani 1 1 d . . .
C11 C 0.4597(4) 1.3440(3) 0.39008(18) 0.0529(7) Uani 1 1 d . . .
H11 H 0.4358 1.4116 0.4178 0.063 Uiso 1 1 calc R . .
C12 C 0.6180(4) 1.3202(3) 0.3932(2) 0.0661(9) Uani 1 1 d . . .
H12 H 0.7028 1.3717 0.4233 0.079 Uiso 1 1 calc R . .
C13 C 0.6501(4) 1.2206(3) 0.3519(2) 0.0634(9) Uani 1 1 d . . .
H13 H 0.7568 1.2040 0.3536 0.076 Uiso 1 1 calc R . .
C14 C 0.5263(4) 1.1465(3) 0.30852(18) 0.0535(8) Uani 1 1 d . . .
H14 H 0.5528 1.0797 0.2810 0.064 Uiso 1 1 calc R . .
C15 C 0.1196(4) 1.4120(3) 0.4044(2) 0.0684(10) Uani 1 1 d . . .
H15A H 0.2035 1.4825 0.4041 0.082 Uiso 1 1 calc R . .
H15B H 0.0153 1.4453 0.3915 0.082 Uiso 1 1 calc R . .
C16 C 0.1387(6) 1.3616(4) 0.4811(2) 0.0855(12) Uani 1 1 d . . .
H16A H 0.0563 1.2916 0.4819 0.103 Uiso 1 1 calc R . .
H16B H 0.1281 1.4285 0.5153 0.103 Uiso 1 1 calc R . .
H16C H 0.2440 1.3324 0.4953 0.103 Uiso 1 1 calc R . .
C17 C 0.3975(3) 0.7657(3) 0.40528(17) 0.0495(7) Uani 1 1 d . . .
H17A H 0.4672 0.8259 0.4414 0.059 Uiso 1 1 calc R . .
H17B H 0.4194 0.6798 0.4198 0.059 Uiso 1 1 calc R . .
C18 C 0.2236(4) 0.7808(3) 0.40570(19) 0.0531(8) Uani 1 1 d . . .
H18A H 0.1541 0.7206 0.3696 0.064 Uiso 1 1 calc R . .
H18B H 0.2014 0.7605 0.4543 0.064 Uiso 1 1 calc R . .
C19 C 0.3845(4) 0.6742(3) 0.28340(18) 0.0537(8) Uani 1 1 d . . .
H19A H 0.4101 0.6907 0.2356 0.064 Uiso 1 1 calc R . .
H19B H 0.2694 0.6522 0.2780 0.064 Uiso 1 1 calc R . .
H19C H 0.4402 0.6044 0.3048 0.064 Uiso 1 1 calc R . .
C20 C 0.6096(3) 0.8194(3) 0.3379(2) 0.0619(9) Uani 1 1 d . . .
H20A H 0.6328 0.8339 0.2894 0.074 Uiso 1 1 calc R . .
H20B H 0.6652 0.7496 0.3594 0.074 Uiso 1 1 calc R . .
H20C H 0.6459 0.8954 0.3689 0.074 Uiso 1 1 calc R . .
C21 C 0.0116(4) 0.9138(3) 0.3770(2) 0.0657(9) Uani 1 1 d . . .
H21A H -0.0131 0.9993 0.3655 0.079 Uiso 1 1 calc R . .
H21B H -0.0258 0.8888 0.4213 0.079 Uiso 1 1 calc R . .
H21C H -0.0417 0.8560 0.3365 0.079 Uiso 1 1 calc R . .
C22 C 0.2628(4) 1.0005(3) 0.44768(19) 0.0617(8) Uani 1 1 d . . .
H22A H 0.2354 1.0847 0.4345 0.074 Uiso 1 1 calc R . .
H22B H 0.3785 0.9999 0.4556 0.074 Uiso 1 1 calc R . .
H22C H 0.2260 0.9773 0.4924 0.074 Uiso 1 1 calc R . .
C23 C -0.0283(4) 1.2666(3) 0.11979(18) 0.0522(7) Uani 1 1 d . . .
H23A H -0.0026 1.3221 0.1641 0.063 Uiso 1 1 calc R . .
H23B H -0.1297 1.2879 0.0901 0.063 Uiso 1 1 calc R . .
C24 C 0.1044(4) 1.2910(3) 0.07620(18) 0.0527(8) Uani 1 1 d . . .
H24A H 0.0773 1.2377 0.0310 0.063 Uiso 1 1 calc R . .
H24B H 0.1122 1.3799 0.0623 0.063 Uiso 1 1 calc R . .
C25 C -0.1072(5) 1.0488(3) 0.0767(2) 0.0695(10) Uani 1 1 d . . .
H25A H -0.1202 0.9620 0.0922 0.083 Uiso 1 1 calc R . .
H25B H -0.0302 1.0567 0.0446 0.083 Uiso 1 1 calc R . .
H25C H -0.2100 1.0713 0.0505 0.083 Uiso 1 1 calc R . .
C26 C -0.1670(4) 1.1188(3) 0.1895(2) 0.0680(9) Uani 1 1 d . . .
H26A H -0.1802 1.0311 0.2034 0.082 Uiso 1 1 calc R . .
H26B H -0.2695 1.1422 0.1636 0.082 Uiso 1 1 calc R . .
H26C H -0.1290 1.1731 0.2332 0.082 Uiso 1 1 calc R . .
C27 C 0.3673(5) 1.2381(4) 0.0679(2) 0.0751(11) Uani 1 1 d . . .
H27A H 0.4707 1.2199 0.0957 0.090 Uiso 1 1 calc R . .
H27B H 0.3824 1.3120 0.0388 0.090 Uiso 1 1 calc R . .
H27C H 0.3185 1.1659 0.0356 0.090 Uiso 1 1 calc R . .
C28 C 0.3342(4) 1.3720(3) 0.1681(2) 0.0617(9) Uani 1 1 d . . .
H28A H 0.4370 1.3533 0.1962 0.074 Uiso 1 1 calc R . .
H28B H 0.2639 1.3888 0.2014 0.074 Uiso 1 1 calc R . .
H28C H 0.3503 1.4459 0.1392 0.074 Uiso 1 1 calc R . .
C29 C -0.1029(5) 0.5952(3) 0.1621(3) 0.1042(17) Uani 1 1 d . . .
H29A H -0.1423 0.5819 0.1090 0.125 Uiso 1 1 calc R . .
H29B H -0.0142 0.5434 0.1770 0.125 Uiso 1 1 calc R . .
C30 C -0.2331(7) 0.5558(5) 0.2009(5) 0.172(4) Uani 1 1 d . . .
H30A H -0.1970 0.5767 0.2529 0.207 Uiso 1 1 calc R . .
H30B H -0.2624 0.4650 0.1937 0.207 Uiso 1 1 calc R . .
H30C H -0.3258 0.5996 0.1816 0.207 Uiso 1 1 calc R . .
Li1 Li 0.2855(5) 0.9483(4) 0.2909(3) 0.0435(10) Uani 1 1 d . . .
Li2 Li 0.1955(5) 1.1038(4) 0.1901(3) 0.0443(11) Uani 1 1 d . . .
N1 N 0.4356(2) 0.7881(2) 0.33168(13) 0.0428(5) Uani 1 1 d . . .
N2 N 0.1853(3) 0.9098(2) 0.38846(14) 0.0451(6) Uani 1 1 d . . .
N3 N -0.0490(3) 1.1338(2) 0.14120(14) 0.0464(6) Uani 1 1 d . . .
N4 N 0.2609(3) 1.2635(2) 0.11918(14) 0.0493(6) Uani 1 1 d . . .
S1 S -0.03149(10) 0.75949(7) 0.18272(6) 0.0674(3) Uani 1 1 d . . .
S2 S 0.13213(10) 1.29323(9) 0.33536(5) 0.0659(3) 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
C1 C2 1.406(4) . ?
C1 C6 1.416(4) . ?
C1 S1 1.785(3) . ?
C2 C3 1.421(4) . ?
C2 Li2 2.247(5) . ?
C2 Li1 2.256(6) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.366(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.383(5) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C9 C14 1.417(4) . ?
C9 C10 1.420(4) . ?
C9 Li1 2.278(5) . ?
C9 Li2 2.292(6) . ?
C10 C11 1.382(4) . ?
C10 S2 1.789(3) . ?
C11 C12 1.391(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.361(5) . ?
C13 H13 0.9400 . ?
C14 Li1 2.747(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.514(5) . ?
C15 S2 1.812(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 N1 1.483(4) . ?
C17 C18 1.511(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N2 1.465(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 N1 1.469(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 N1 1.469(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 N2 1.461(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 N2 1.457(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 N3 1.471(4) . ?
C23 C24 1.521(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 N4 1.474(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 N3 1.461(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 N3 1.474(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 N4 1.481(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 N4 1.461(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C30 1.469(6) . ?
C29 S1 1.795(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
Li1 N2 2.178(5) . ?
Li1 N1 2.285(5) . ?
Li1 Li2 2.568(6) . ?
Li2 N3 2.164(5) . ?
Li2 N4 2.252(5) . ?
