#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:31:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180105 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100308.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_7100308
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b510327d
_journal_year                    2005
_chemical_formula_sum            'C80 H68 Li O3 P4 S4 Sm'
_chemical_formula_weight         1486.80
_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                 108.1840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1140(10)
_cell_length_b                   11.6210(10)
_cell_length_c                   29.9670(10)
_cell_measurement_temperature    150.0(1)
_cell_volume                     6654.8(7)
_diffrn_ambient_temperature      150.0(1)
_exptl_crystal_density_diffrn    1.484
_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               7100308
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
Sm1 Sm 0.0000 0.62832(2) 0.2500 0.02309(10) Uani 1 2 d S . .
S1 S -0.11760(5) 0.69633(8) 0.17357(3) 0.0288(2) Uani 1 1 d . . .
S2 S 0.08190(5) 0.76512(8) 0.20765(3) 0.0278(2) Uani 1 1 d . . .
P1 P -0.07744(5) 0.66263(8) 0.12060(3) 0.02339(19) Uani 1 1 d . . .
P2 P 0.07571(5) 0.65295(8) 0.15493(3) 0.02282(19) Uani 1 1 d . . .
O1 O 0.01413(13) 0.4769(2) 0.20773(8) 0.0244(5) Uani 1 1 d . . .
O2 O 0.0000 0.2018(3) 0.2500 0.0412(10) Uani 1 2 d S . .
C1 C -0.00307(18) 0.5745(3) 0.13290(12) 0.0244(7) Uani 1 1 d . . .
C2 C -0.00429(18) 0.4583(3) 0.15860(12) 0.0240(7) Uani 1 1 d . . .
C3 C -0.14850(19) 0.6090(3) 0.07079(12) 0.0277(7) Uani 1 1 d . . .
C4 C -0.1349(2) 0.5525(4) 0.03346(14) 0.0370(9) Uani 1 1 d . . .
H4 H -0.0882 0.5322 0.0356 0.044 Uiso 1 1 calc R . .
C5 C -0.1895(2) 0.5261(4) -0.00673(14) 0.0451(10) Uani 1 1 d . . .
H5 H -0.1801 0.4872 -0.0320 0.054 Uiso 1 1 calc R . .
C6 C -0.2568(2) 0.5556(4) -0.01042(15) 0.0437(10) Uani 1 1 d . . .
H6 H -0.2940 0.5370 -0.0380 0.052 Uiso 1 1 calc R . .
C7 C -0.2701(2) 0.6126(5) 0.02632(15) 0.0461(11) Uani 1 1 d . . .
H7 H -0.3167 0.6346 0.0236 0.055 Uiso 1 1 calc R . .
C8 C -0.21677(19) 0.6380(4) 0.06677(14) 0.0356(9) Uani 1 1 d . . .
H8 H -0.2269 0.6757 0.0920 0.043 Uiso 1 1 calc R . .
C9 C -0.06088(18) 0.8025(3) 0.09762(12) 0.0272(7) Uani 1 1 d . . .
C10 C -0.0514(2) 0.9007(3) 0.12546(14) 0.0359(9) Uani 1 1 d . . .
H10 H -0.0541 0.8957 0.1565 0.043 Uiso 1 1 calc R . .
C11 C -0.0379(3) 1.0062(4) 0.10802(16) 0.0446(10) Uani 1 1 d . . .
H11 H -0.0304 1.0726 0.1275 0.053 Uiso 1 1 calc R . .
C12 C -0.0354(2) 1.0150(4) 0.06328(17) 0.0460(11) Uani 1 1 d . . .
H12 H -0.0261 1.0873 0.0517 0.055 Uiso 1 1 calc R . .
C13 C -0.0464(2) 0.9187(4) 0.03462(15) 0.0382(9) Uani 1 1 d . . .
H13 H -0.0456 0.9253 0.0032 0.046 Uiso 1 1 calc R . .
C14 C -0.05863(19) 0.8127(3) 0.05180(13) 0.0306(8) Uani 1 1 d . . .
H14 H -0.0655 0.7466 0.0322 0.037 Uiso 1 1 calc R . .
C15 C 0.09374(18) 0.7319(3) 0.10735(12) 0.0266(7) Uani 1 1 d . . .
C16 C 0.1243(2) 0.8395(4) 0.11465(14) 0.0334(8) Uani 1 1 d . . .
H16 H 0.1318 0.8771 0.1440 0.040 Uiso 1 1 calc R . .
C17 C 0.1440(2) 0.8929(4) 0.07940(16) 0.0434(10) Uani 1 1 d . . .
H17 H 0.1647 0.9672 0.0846 0.052 Uiso 1 1 calc R . .
C18 C 0.1336(2) 0.8386(4) 0.03673(15) 0.0418(10) Uani 1 1 d . . .
H18 H 0.1485 0.8744 0.0130 0.050 Uiso 1 1 calc R . .
C19 C 0.1018(2) 0.7330(4) 0.02878(14) 0.0380(9) Uani 1 1 d . . .
H19 H 0.0935 0.6968 -0.0009 0.046 Uiso 1 1 calc R . .
C20 C 0.0815(2) 0.6785(3) 0.06359(13) 0.0302(8) Uani 1 1 d . . .
H20 H 0.0594 0.6053 0.0578 0.036 Uiso 1 1 calc R . .
C21 C 0.15405(18) 0.5616(3) 0.17604(13) 0.0276(7) Uani 1 1 d . . .
C22 C 0.1854(2) 0.5138(4) 0.14543(14) 0.0337(8) Uani 1 1 d . . .
H22 H 0.1653 0.5261 0.1126 0.040 Uiso 1 1 calc R . .
C23 C 0.2459(2) 0.4481(4) 0.16177(17) 0.0450(10) Uani 1 1 d . . .
H23 H 0.2668 0.4149 0.1404 0.054 Uiso 1 1 calc R . .
C24 C 0.2755(2) 0.4319(4) 0.20984(18) 0.0499(12) Uani 1 1 d . . .
H24 H 0.3163 0.3859 0.2214 0.060 Uiso 1 1 calc R . .
C25 C 0.2459(2) 0.4819(4) 0.24076(16) 0.0437(10) Uani 1 1 d . . .
H25 H 0.2670 0.4712 0.2736 0.052 Uiso 1 1 calc R . .
C26 C 0.1852(2) 0.5482(4) 0.22444(14) 0.0363(9) Uani 1 1 d . . .
H26 H 0.1654 0.5837 0.2459 0.044 Uiso 1 1 calc R . .
C27 C 0.04713(19) 0.3728(3) 0.14720(13) 0.0283(7) Uani 1 1 d . . .
C28 C 0.0503(2) 0.3598(4) 0.10164(15) 0.0358(9) Uani 1 1 d . . .
H28 H 0.0223 0.4076 0.0773 0.043 Uiso 1 1 calc R . .
C29 C 0.0935(2) 0.2781(4) 0.09140(17) 0.0453(11) Uani 1 1 d . . .
H29 H 0.0950 0.2705 0.0602 0.054 Uiso 1 1 calc R . .
C30 C 0.1342(3) 0.2084(4) 0.1261(2) 0.0553(13) Uani 1 1 d . . .
H30 H 0.1626 0.1509 0.1187 0.066 Uiso 1 1 calc R . .
C31 C 0.1338(3) 0.2216(4) 0.1715(2) 0.0508(12) Uani 1 1 d . . .
H31 H 0.1634 0.1754 0.1958 0.061 Uiso 1 1 calc R . .
C32 C 0.0899(2) 0.3029(3) 0.18181(15) 0.0356(9) Uani 1 1 d . . .
H32 H 0.0893 0.3106 0.2132 0.043 Uiso 1 1 calc R . .
C33 C -0.07712(19) 0.3965(3) 0.14292(13) 0.0273(7) Uani 1 1 d . . .
C34 C -0.1003(2) 0.3291(4) 0.10229(14) 0.0379(9) Uani 1 1 d . . .
H34 H -0.0728 0.3259 0.0817 0.045 Uiso 1 1 calc R . .
C35 C -0.1617(2) 0.2674(4) 0.09130(17) 0.0475(11) Uani 1 1 d . . .
H35 H -0.1762 0.2241 0.0630 0.057 Uiso 1 1 calc R . .
C36 C -0.2022(2) 0.2673(4) 0.12039(18) 0.0489(11) Uani 1 1 d . . .
H36 H -0.2439 0.2227 0.1130 0.059 Uiso 1 1 calc R . .
C37 C -0.1814(2) 0.3332(4) 0.16068(17) 0.0440(10) Uani 1 1 d . . .
H37 H -0.2093 0.3347 0.1811 0.053 Uiso 1 1 calc R . .
C38 C -0.1200(2) 0.3976(3) 0.17179(14) 0.0333(8) Uani 1 1 d . . .
H38 H -0.1070 0.4432 0.1995 0.040 Uiso 1 1 calc R . .
C39 C 0.0586(3) 0.1317(4) 0.27391(18) 0.0513(12) Uani 1 1 d . . .
H39A H 0.0668 0.1329 0.3082 0.062 Uiso 1 1 calc R . .
H39B H 0.1015 0.1583 0.2675 0.062 Uiso 1 1 calc R . .
C40 C 0.0381(3) 0.0131(4) 0.2542(2) 0.0613(14) Uani 1 1 d . . .
H40A H 0.0493 0.0016 0.2246 0.074 Uiso 1 1 calc R . .
H40B H 0.0615 -0.0472 0.2770 0.074 Uiso 1 1 calc R . .
Li1 Li 0.0000 0.3637(8) 0.2500 0.041(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
Sm1 O1 2.237(2) . ?
Sm1 O1 2.237(2) 2 ?
Sm1 S1 2.8433(9) 2 ?
Sm1 S1 2.8433(9) . ?
Sm1 S2 2.8560(9) . ?
Sm1 S2 2.8560(9) 2 ?
S1 P1 2.0312(12) . ?
S2 P2 2.0219(12) . ?
P1 C1 1.755(4) . ?
P1 C3 1.824(4) . ?
P1 C9 1.836(4) . ?
P2 C1 1.768(4) . ?
P2 C15 1.824(4) . ?
P2 C21 1.841(4) . ?
O1 C2 1.418(4) . ?
O2 C39 1.427(6) 2 ?
O2 C39 1.427(6) . ?
C1 C2 1.558(5) . ?
C2 C27 1.547(5) . ?
C2 C33 1.567(5) . ?
C3 C8 1.382(5) . ?
C3 C4 1.396(5) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.391(5) . ?
C9 C14 1.393(5) . ?
C10 C11 1.393(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.361(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 C20 1.401(5) . ?
C16 C17 1.385(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.382(5) . ?
C21 C26 1.397(5) . ?
C22 C23 1.389(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.385(6) . ?
C27 C28 1.395(5) . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.399(5) . ?
C33 C38 1.400(5) . ?
C34 C35 1.377(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.506(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C40 1.472(12) 2 ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
