#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101050.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_4101050
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0567182
_journal_year                    2006
_chemical_formula_moiety         'C34 H29 P1 S1'
_chemical_formula_sum            'C34 H29 P S'
_chemical_formula_weight         500.60
_chemical_name_common            LCOF07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.791(5)
_cell_angle_beta                 109.093(5)
_cell_angle_gamma                108.521(5)
_cell_formula_units_Z            2
_cell_length_a                   9.256(5)
_cell_length_b                   12.399(5)
_cell_length_c                   13.325(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1334.0(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.246
_cod_database_code               4101050
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 -0.0145(2) 0.21153(15) 0.27328(14) 0.0405(4) Uani 1 1 d . . .
C2 C -0.0667(2) 0.09494(16) 0.26503(15) 0.0416(4) Uani 1 1 d . . .
C3 C -0.0436(3) 0.03481(17) 0.35862(16) 0.0546(5) Uani 1 1 d . . .
H3A H -0.1333 0.0262 0.3835 0.066 Uiso 1 1 calc R . .
H3B H 0.0584 0.0833 0.4187 0.066 Uiso 1 1 calc R . .
C4 C -0.0384(3) -0.08416(19) 0.32758(18) 0.0654(6) Uani 1 1 d . . .
H4A H -0.0326 -0.1223 0.3881 0.078 Uiso 1 1 calc R . .
H4B H 0.0591 -0.0756 0.3115 0.078 Uiso 1 1 calc R . .
C5 C -0.1916(4) -0.15837(19) 0.2282(2) 0.0701(7) Uani 1 1 d . . .
H5A H -0.1924 -0.2368 0.2130 0.084 Uiso 1 1 calc R . .
H5B H -0.2887 -0.1636 0.2436 0.084 Uiso 1 1 calc R . .
C6 C -0.1979(3) -0.10787(16) 0.12989(17) 0.0562(5) Uani 1 1 d . . .
H6A H -0.3081 -0.1458 0.0743 0.067 Uiso 1 1 calc R . .
H6B H -0.1226 -0.1259 0.1011 0.067 Uiso 1 1 calc R . .
C7 C -0.1549(2) 0.02242(15) 0.15091(15) 0.0412(4) Uani 1 1 d . . .
C8 C -0.1822(2) 0.08400(15) 0.07315(14) 0.0385(4) Uani 1 1 d . . .
C9 C -0.2605(2) 0.03911(15) -0.04653(14) 0.0391(4) Uani 1 1 d . . .
C10 C -0.2198(2) -0.04314(17) -0.09883(15) 0.0464(5) Uani 1 1 d . . .
H10 H -0.1408 -0.0693 -0.0577 0.056 Uiso 1 1 calc R . .
C11 C -0.2941(2) -0.08673(17) -0.21026(15) 0.0458(5) Uani 1 1 d . . .
H11 H -0.2637 -0.1414 -0.2425 0.055 Uiso 1 1 calc R . .
C12 C -0.3782(3) 0.07647(17) -0.11101(16) 0.0493(5) Uani 1 1 d . . .
H12 H -0.4070 0.1321 -0.0787 0.059 Uiso 1 1 calc R . .
C13 C -0.4533(3) 0.03201(17) -0.22278(16) 0.0521(5) Uani 1 1 d . . .
H13 H -0.5326 0.0580 -0.2639 0.063 Uiso 1 1 calc R . .
C14 C -0.4131(2) -0.05082(16) -0.27536(15) 0.0424(4) Uani 1 1 d . . .
C15 C -0.4976(3) -0.09782(17) -0.39349(15) 0.0487(5) Uani 1 1 d . . .
H15 H -0.5821 -0.0735 -0.4293 0.058 Uiso 1 1 calc R . .
C16 C -0.4658(3) -0.17119(18) -0.45414(16) 0.0520(5) Uani 1 1 d . . .
H16 H -0.3761 -0.1906 -0.4184 0.062 Uiso 1 1 calc R . .
C17 C -0.5545(3) -0.22595(17) -0.57104(16) 0.0514(5) Uani 1 1 d . . .
C18 C -0.4874(4) -0.2865(2) -0.62355(19) 0.0692(7) Uani 1 1 d . . .
H18 H -0.3850 -0.2892 -0.5855 0.083 Uiso 1 1 calc R . .
C19 C -0.5725(5) -0.3434(2) -0.7333(2) 0.0877(9) Uani 1 1 d . . .
H19 H -0.5261 -0.3834 -0.7681 0.105 Uiso 1 1 calc R . .
C20 C -0.7072(3) -0.2232(2) -0.63053(17) 0.0644(6) Uani 1 1 d . . .
H20 H -0.7543 -0.1827 -0.5969 0.077 Uiso 1 1 calc R . .
C21 C -0.7897(4) -0.2804(2) -0.7396(2) 0.0829(8) Uani 1 1 d . . .
H21 H -0.8915 -0.2775 -0.7788 0.099 Uiso 1 1 calc R . .
C22 C -0.7226(5) -0.3409(2) -0.7901(2) 0.0916(10) Uani 1 1 d . . .
H22 H -0.7795 -0.3803 -0.8630 0.110 Uiso 1 1 calc R . .
C23 C 0.0662(2) 0.30502(16) 0.37437(15) 0.0450(4) Uani 1 1 d . . .
C24 C 0.0026(3) 0.29974(19) 0.45563(18) 0.0604(6) Uani 1 1 d . . .
H24 H -0.0921 0.2369 0.4460 0.073 Uiso 1 1 calc R . .
C25 C 0.0777(4) 0.3863(2) 0.5507(2) 0.0779(8) Uani 1 1 d . . .
H25 H 0.0340 0.3806 0.6045 0.094 Uiso 1 1 calc R . .
C26 C 0.2154(4) 0.4796(2) 0.5656(2) 0.0808(8) Uani 1 1 d . . .
H26 H 0.2657 0.5379 0.6295 0.097 Uiso 1 1 calc R . .
C27 C 0.2794(4) 0.4873(2) 0.4860(2) 0.0815(8) Uani 1 1 d . . .
H27 H 0.3735 0.5511 0.4963 0.098 Uiso 1 1 calc R . .
C28 C 0.2057(3) 0.40113(19) 0.39033(18) 0.0636(6) Uani 1 1 d . . .
H28 H 0.2499 0.4078 0.3368 0.076 Uiso 1 1 calc R . .
C29 C -0.2100(2) 0.31521(14) 0.12774(14) 0.0374(4) Uani 1 1 d . . .
C30 C -0.3542(2) 0.26792(17) 0.14636(17) 0.0499(5) Uani 1 1 d . . .
H30 H -0.3811 0.1952 0.1636 0.060 Uiso 1 1 calc R . .
C31 C -0.4574(3) 0.3288(2) 0.13935(18) 0.0580(5) Uani 1 1 d . . .
H31 H -0.5541 0.2965 0.1513 0.070 Uiso 1 1 calc R . .
C32 C -0.4183(3) 0.4369(2) 0.11482(18) 0.0610(6) Uani 1 1 d . . .
H32 H -0.4881 0.4777 0.1102 0.073 Uiso 1 1 calc R . .
C33 C -0.2747(3) 0.48454(19) 0.0970(2) 0.0638(6) Uani 1 1 d . . .
H33 H -0.2477 0.5578 0.0808 0.077 Uiso 1 1 calc R . .
C34 C -0.1712(3) 0.42429(16) 0.10319(17) 0.0509(5) Uani 1 1 d . . .
H34 H -0.0749 0.4569 0.0908 0.061 Uiso 1 1 calc R . .
P1 P -0.07177(6) 0.23802(4) 0.13710(4) 0.03764(15) Uani 1 1 d . . .
S1 S 0.10427(7) 0.31166(5) 0.08669(5) 0.05411(17) 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 1.351(3) . ?
C1 C23 1.481(2) . ?
C1 P1 1.812(2) . ?
C2 C7 1.494(2) . ?
C2 C3 1.507(3) . ?
C3 C4 1.511(3) . ?
C4 C5 1.519(3) . ?
C5 C6 1.500(3) . ?
C6 C7 1.508(3) . ?
C7 C8 1.353(3) . ?
C8 C9 1.479(2) . ?
C8 P1 1.8109(18) . ?
C9 C12 1.389(3) . ?
C9 C10 1.392(3) . ?
C10 C11 1.380(3) . ?
C11 C14 1.389(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.397(3) . ?
C14 C15 1.466(3) . ?
C15 C16 1.321(3) . ?
C16 C17 1.469(3) . ?
C17 C18 1.384(3) . ?
C17 C20 1.389(3) . ?
C18 C19 1.394(4) . ?
C19 C22 1.359(4) . ?
C20 C21 1.386(3) . ?
C21 C22 1.367(4) . ?
C23 C28 1.387(3) . ?
C23 C24 1.389(3) . ?
C24 C25 1.384(3) . ?
C25 C26 1.362(4) . ?
C26 C27 1.372(4) . ?
C27 C28 1.388(3) . ?
C29 C34 1.387(3) . ?
C29 C30 1.391(3) . ?
C29 P1 1.8074(19) . ?
C30 C31 1.380(3) . ?
C31 C32 1.376(3) . ?
C32 C33 1.381(3) . ?
C33 C34 1.378(3) . ?
P1 S1 1.9582(10) . ?
