#------------------------------------------------------------------------------
#$Date: 2018-08-16 19:41:37 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060867.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_4060867
loop_
_publ_author_name
'Cantat, Thibault'
'Jaroschik, Florian'
'Ricard, Louis'
'Le Floch, Pascal'
'Nief, François'
'Mézailles, Nicolas'
_publ_section_title
;
 Thulium Alkylidene Complexes: Synthesis, X-ray Structures, and Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1329
_journal_page_last               1332
_journal_paper_doi               10.1021/om050877c
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C80 H68 Li O3 P4 S4 Tm'
_chemical_formula_weight         1505.37
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.3510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0750(10)
_cell_length_b                   11.6070(10)
_cell_length_c                   29.6480(10)
_cell_measurement_temperature    150.0(1)
_cell_volume                     6557.0(7)
_diffrn_ambient_temperature      150.0(1)
_exptl_crystal_density_diffrn    1.525
_cod_duplicate_entry             4074781
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Tm1 Tm 0.0000 0.621991(17) 0.2500 0.02596(8) Uani 1 2 d S . .
S1 S -0.11450(5) 0.68925(8) 0.17522(3) 0.03171(18) Uani 1 1 d . . .
S2 S 0.07908(5) 0.75932(8) 0.20967(3) 0.03215(18) Uani 1 1 d . . .
P1 P -0.07655(5) 0.65859(8) 0.12036(3) 0.02711(17) Uani 1 1 d . . .
P2 P 0.07618(5) 0.65045(8) 0.15585(3) 0.02677(17) Uani 1 1 d . . .
O1 O 0.01422(13) 0.4774(2) 0.20843(8) 0.0276(5) Uani 1 1 d . . .
O2 O 0.0000 0.1994(4) 0.2500 0.0469(10) Uani 1 2 d S . .
C1 C -0.00205(17) 0.5709(3) 0.13181(11) 0.0265(6) Uani 1 1 d . . .
C2 C -0.00332(17) 0.4559(3) 0.15867(11) 0.0261(6) Uani 1 1 d . . .
C3 C -0.14823(19) 0.6054(3) 0.07037(12) 0.0318(7) Uani 1 1 d . . .
C4 C -0.1359(2) 0.5498(4) 0.03235(14) 0.0405(8) Uani 1 1 d . . .
H4 H -0.0894 0.5291 0.0341 0.049 Uiso 1 1 calc R . .
C5 C -0.1909(3) 0.5243(5) -0.00803(15) 0.0494(10) Uani 1 1 d . . .
H5 H -0.1819 0.4854 -0.0337 0.059 Uiso 1 1 calc R . .
C6 C -0.2580(2) 0.5543(5) -0.01154(15) 0.0505(11) Uani 1 1 d . . .
H6 H -0.2955 0.5369 -0.0395 0.061 Uiso 1 1 calc R . .
C7 C -0.2710(2) 0.6102(5) 0.02602(17) 0.0534(12) Uani 1 1 d . . .
H7 H -0.3176 0.6319 0.0237 0.064 Uiso 1 1 calc R . .
C8 C -0.2164(2) 0.6350(4) 0.06719(15) 0.0426(9) Uani 1 1 d . . .
H8 H -0.2258 0.6721 0.0931 0.051 Uiso 1 1 calc R . .
C9 C -0.0611(2) 0.7992(3) 0.09730(13) 0.0331(7) Uani 1 1 d . . .
C10 C -0.0527(3) 0.8971(4) 0.12519(16) 0.0429(9) Uani 1 1 d . . .
H10 H -0.0559 0.8921 0.1564 0.051 Uiso 1 1 calc R . .
C11 C -0.0397(3) 1.0025(4) 0.10749(19) 0.0551(12) Uani 1 1 d . . .
H11 H -0.0322 1.0687 0.1273 0.066 Uiso 1 1 calc R . .
C12 C -0.0374(3) 1.0127(4) 0.06289(19) 0.0541(11) Uani 1 1 d . . .
H12 H -0.0291 1.0858 0.0513 0.065 Uiso 1 1 calc R . .
C13 C -0.0472(2) 0.9161(4) 0.03361(16) 0.0450(9) Uani 1 1 d . . .
H13 H -0.0458 0.9229 0.0020 0.054 Uiso 1 1 calc R . .
C14 C -0.0590(2) 0.8099(4) 0.05115(13) 0.0372(8) Uani 1 1 d . . .
H14 H -0.0656 0.7437 0.0314 0.045 Uiso 1 1 calc R . .
C15 C 0.09484(18) 0.7322(3) 0.10864(12) 0.0312(7) Uani 1 1 d . . .
C16 C 0.1249(2) 0.8399(4) 0.11701(14) 0.0390(8) Uani 1 1 d . . .
H16 H 0.1321 0.8757 0.1470 0.047 Uiso 1 1 calc R . .
C17 C 0.1448(3) 0.8968(4) 0.08193(18) 0.0501(11) Uani 1 1 d . . .
H17 H 0.1645 0.9719 0.0876 0.060 Uiso 1 1 calc R . .
C18 C 0.1358(3) 0.8431(5) 0.03862(16) 0.0487(10) Uani 1 1 d . . .
H18 H 0.1512 0.8800 0.0151 0.058 Uiso 1 1 calc R . .
C19 C 0.1050(2) 0.7373(4) 0.02983(14) 0.0434(9) Uani 1 1 d . . .
H19 H 0.0977 0.7020 -0.0003 0.052 Uiso 1 1 calc R . .
C20 C 0.0839(2) 0.6804(4) 0.06438(13) 0.0356(7) Uani 1 1 d . . .
H20 H 0.0623 0.6068 0.0579 0.043 Uiso 1 1 calc R . .
C21 C 0.15532(18) 0.5614(3) 0.17735(12) 0.0315(7) Uani 1 1 d . . .
C22 C 0.1869(2) 0.5125(4) 0.14657(15) 0.0401(8) Uani 1 1 d . . .
H22 H 0.1664 0.5232 0.1133 0.048 Uiso 1 1 calc R . .
C23 C 0.2479(3) 0.4484(5) 0.1636(2) 0.0531(11) Uani 1 1 d . . .
H23 H 0.2691 0.4160 0.1421 0.064 Uiso 1 1 calc R . .
C24 C 0.2778(3) 0.4316(5) 0.2122(2) 0.0592(13) Uani 1 1 d . . .
H24 H 0.3188 0.3856 0.2239 0.071 Uiso 1 1 calc R . .
C25 C 0.2480(3) 0.4816(4) 0.24312(18) 0.0510(11) Uani 1 1 d . . .
H25 H 0.2696 0.4717 0.2763 0.061 Uiso 1 1 calc R . .
C26 C 0.1867(2) 0.5467(4) 0.22678(14) 0.0412(8) Uani 1 1 d . . .
H26 H 0.1664 0.5806 0.2485 0.049 Uiso 1 1 calc R . .
C27 C 0.0492(2) 0.3702(3) 0.14859(14) 0.0318(7) Uani 1 1 d . . .
C28 C 0.0528(2) 0.3560(4) 0.10228(16) 0.0406(8) Uani 1 1 d . . .
H28 H 0.0250 0.4030 0.0772 0.049 Uiso 1 1 calc R . .
C29 C 0.0969(3) 0.2732(4) 0.09317(19) 0.0523(11) Uani 1 1 d . . .
H29 H 0.0983 0.2627 0.0617 0.063 Uiso 1 1 calc R . .
C30 C 0.1387(3) 0.2061(5) 0.1294(2) 0.0613(14) Uani 1 1 d . . .
H30 H 0.1683 0.1492 0.1227 0.074 Uiso 1 1 calc R . .
C31 C 0.1379(3) 0.2209(4) 0.1754(2) 0.0553(12) Uani 1 1 d . . .
H31 H 0.1676 0.1761 0.2005 0.066 Uiso 1 1 calc R . .
C32 C 0.0925(2) 0.3032(4) 0.18441(16) 0.0405(8) Uani 1 1 d . . .
H32 H 0.0915 0.3131 0.2160 0.049 Uiso 1 1 calc R . .
C33 C -0.07601(19) 0.3930(3) 0.14277(13) 0.0311(7) Uani 1 1 d . . .
C34 C -0.0991(2) 0.3270(4) 0.10111(14) 0.0414(9) Uani 1 1 d . . .
H34 H -0.0717 0.3251 0.0802 0.050 Uiso 1 1 calc R . .
C35 C -0.1611(3) 0.2646(4) 0.08967(17) 0.0502(11) Uani 1 1 d . . .
H35 H -0.1753 0.2211 0.0611 0.060 Uiso 1 1 calc R . .
C36 C -0.2020(3) 0.2646(4) 0.11869(19) 0.0514(11) Uani 1 1 d . . .
H36 H -0.2442 0.2212 0.1107 0.062 Uiso 1 1 calc R . .
C37 C -0.1809(2) 0.3290(4) 0.15990(18) 0.0472(10) Uani 1 1 d . . .
H37 H -0.2087 0.3292 0.1806 0.057 Uiso 1 1 calc R . .
C38 C -0.1190(2) 0.3940(4) 0.17170(15) 0.0372(8) Uani 1 1 d . . .
H38 H -0.1061 0.4395 0.1998 0.045 Uiso 1 1 calc R . .
C39 C 0.0581(4) 0.1297(5) 0.2747(2) 0.0702(17) Uani 1 1 d . . .
H39A H 0.0646 0.1291 0.3093 0.084 Uiso 1 1 calc R . .
H39B H 0.1018 0.1575 0.2696 0.084 Uiso 1 1 calc R . .
C40 C 0.0389(4) 0.0139(6) 0.2539(3) 0.081(2) Uani 1 1 d . . .
H40A H 0.0631 -0.0477 0.2762 0.097 Uiso 1 1 calc R . .
H40B H 0.0495 0.0053 0.2236 0.097 Uiso 1 1 calc R . .
Li1 Li 0.0000 0.3630(9) 0.2500 0.040(2) Uani 1 2 d S . .
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
Tm1 O1 2.154(2) . ?
Tm1 O1 2.154(2) 2 ?
Tm1 S1 2.7566(8) 2 ?
Tm1 S1 2.7566(8) . ?
Tm1 S2 2.7724(9) . ?
Tm1 S2 2.7724(9) 2 ?
S1 P1 2.0329(12) . ?
S2 P2 2.0219(12) . ?
P1 C1 1.751(3) . ?
P1 C3 1.818(4) . ?
P1 C9 1.833(4) . ?
P2 C1 1.767(3) . ?
P2 C15 1.825(4) . ?
P2 C21 1.833(4) . ?
O1 C2 1.427(4) . ?
O2 C39 1.419(7) 2 ?
O2 C39 1.419(7) . ?
C1 C2 1.559(5) . ?
C2 C27 1.546(5) . ?
C2 C33 1.566(5) . ?
C3 C8 1.384(5) . ?
C3 C4 1.387(5) . ?
C4 C5 1.381(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.384(6) . ?
C9 C14 1.388(5) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.343(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.375(5) . ?
C15 C20 1.397(5) . ?
C16 C17 1.393(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.386(6) . ?
C21 C26 1.411(5) . ?
C22 C23 1.384(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.381(6) . ?
C27 C28 1.407(5) . ?
C28 C29 1.390(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.403(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.395(5) . ?
C33 C34 1.402(5) . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.364(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.479(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C40 1.506(16) 2 ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
