#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:50:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101049.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_4101049
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0567182
_journal_year                    2006
_chemical_formula_moiety         'C32 H27 P1 S1'
_chemical_formula_sum            'C32 H27 P S'
_chemical_formula_weight         474.57
_chemical_name_common            LCOF05
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.568(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.907(5)
_cell_length_b                   10.282(5)
_cell_length_c                   12.655(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1241.8(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.269
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4101049
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
P1 P 0.34238(5) 0.15460(5) 0.20079(4) 0.04362(15) Uani 1 1 d . . .
S1 S 0.37377(7) 0.32394(6) 0.27208(6) 0.0631(2) Uani 1 1 d . . .
C1 C 0.1744(2) 0.0758(2) 0.18243(17) 0.0457(4) Uani 1 1 d . . .
C2 C 0.1972(2) -0.0465(2) 0.22526(18) 0.0461(5) Uani 1 1 d . . .
C3 C 0.0867(3) -0.1480(2) 0.2190(2) 0.0578(6) Uani 1 1 d . . .
H3A H 0.0618 -0.1853 0.1459 0.069 Uiso 1 1 calc R . .
H3B H 0.0036 -0.1064 0.2300 0.069 Uiso 1 1 calc R . .
C4 C 0.1306(3) -0.2582(3) 0.3029(3) 0.0735(8) Uani 1 1 d . . .
H4A H 0.1319 -0.2267 0.3754 0.088 Uiso 1 1 calc R . .
H4B H 0.0635 -0.3289 0.2844 0.088 Uiso 1 1 calc R . .
C5 C 0.2744(3) -0.3068(2) 0.3029(3) 0.0669(7) Uani 1 1 d . . .
H5A H 0.2750 -0.3316 0.2290 0.080 Uiso 1 1 calc R . .
H5B H 0.2975 -0.3830 0.3494 0.080 Uiso 1 1 calc R . .
C6 C 0.3826(3) -0.2013(2) 0.3446(2) 0.0564(6) Uani 1 1 d . . .
H6A H 0.3906 -0.1859 0.4217 0.068 Uiso 1 1 calc R . .
H6B H 0.4730 -0.2312 0.3383 0.068 Uiso 1 1 calc R . .
C7 C 0.3463(2) -0.0747(2) 0.28241(17) 0.0465(5) Uani 1 1 d . . .
C8 C 0.4393(2) 0.0197(2) 0.27673(17) 0.0454(5) Uani 1 1 d . . .
C9 C 0.5906(2) 0.0241(2) 0.32996(17) 0.0463(5) Uani 1 1 d . . .
C10 C 0.6486(2) -0.0266(3) 0.43516(18) 0.0553(6) Uani 1 1 d . . .
H10 H 0.5895 -0.0629 0.4732 0.066 Uiso 1 1 calc R . .
C11 C 0.7903(3) -0.0243(3) 0.48372(19) 0.0551(5) Uani 1 1 d . . .
H11 H 0.8245 -0.0586 0.5538 0.066 Uiso 1 1 calc R . .
C12 C 0.6837(2) 0.0810(2) 0.27763(18) 0.0502(5) Uani 1 1 d . . .
H12 H 0.6491 0.1190 0.2090 0.060 Uiso 1 1 calc R . .
C13 C 0.8266(2) 0.0814(2) 0.32656(18) 0.0517(5) Uani 1 1 d . . .
H13 H 0.8859 0.1183 0.2890 0.062 Uiso 1 1 calc R . .
C14 C 0.8845(2) 0.0285(2) 0.43040(18) 0.0476(5) Uani 1 1 d . . .
C15 C 1.0379(2) 0.0273(2) 0.48181(18) 0.0500(5) Uani 1 1 d . . .
C16 C 1.1007(3) -0.0651(3) 0.5610(2) 0.0688(7) Uani 1 1 d . . .
H16 H 1.0443 -0.1254 0.5837 0.083 Uiso 1 1 calc R . .
C17 C 1.2434(3) -0.0693(3) 0.6065(3) 0.0740(8) Uani 1 1 d . . .
H17 H 1.2822 -0.1319 0.6588 0.089 Uiso 1 1 calc R . .
C18 C 1.1275(2) 0.1146(2) 0.45109(19) 0.0544(5) Uani 1 1 d . . .
H18 H 1.0900 0.1771 0.3982 0.065 Uiso 1 1 calc R . .
C19 C 1.2710(3) 0.1112(3) 0.4969(2) 0.0586(6) Uani 1 1 d . . .
H19 H 1.3283 0.1714 0.4751 0.070 Uiso 1 1 calc R . .
C20 C 1.3286(3) 0.0195(3) 0.5742(2) 0.0613(6) Uani 1 1 d . . .
H20 H 1.4251 0.0171 0.6049 0.074 Uiso 1 1 calc R . .
C21 C 0.0395(2) 0.1348(2) 0.12417(17) 0.0467(5) Uani 1 1 d . . .
C22 C -0.0623(3) 0.0661(3) 0.0475(2) 0.0589(6) Uani 1 1 d . . .
H22 H -0.0420 -0.0168 0.0268 0.071 Uiso 1 1 calc R . .
C23 C -0.1937(3) 0.1193(3) 0.0015(3) 0.0715(8) Uani 1 1 d . . .
H23 H -0.2614 0.0706 -0.0477 0.086 Uiso 1 1 calc R . .
C24 C -0.2241(3) 0.2420(3) 0.0278(3) 0.0776(9) Uani 1 1 d . . .
H24 H -0.3128 0.2765 -0.0026 0.093 Uiso 1 1 calc R . .
C25 C -0.1235(3) 0.3152(3) 0.0997(3) 0.0734(8) Uani 1 1 d . . .
H25 H -0.1435 0.4001 0.1160 0.088 Uiso 1 1 calc R . .
C26 C 0.0080(3) 0.2625(2) 0.1478(2) 0.0578(6) Uani 1 1 d . . .
H26 H 0.0755 0.3125 0.1960 0.069 Uiso 1 1 calc R . .
C27 C 0.3626(2) 0.1577(2) 0.06277(16) 0.0458(4) Uani 1 1 d . . .
C28 C 0.3143(3) 0.2649(3) -0.0022(2) 0.0670(7) Uani 1 1 d . . .
H28 H 0.2791 0.3360 0.0273 0.080 Uiso 1 1 calc R . .
C29 C 0.3179(4) 0.2675(4) -0.1112(3) 0.0868(10) Uani 1 1 d . . .
H29 H 0.2850 0.3400 -0.1543 0.104 Uiso 1 1 calc R . .
C30 C 0.3697(4) 0.1637(5) -0.1550(2) 0.0830(10) Uani 1 1 d . . .
H30 H 0.3715 0.1658 -0.2281 0.100 Uiso 1 1 calc R . .
C31 C 0.4193(3) 0.0560(3) -0.0919(2) 0.0719(8) Uani 1 1 d . . .
H31 H 0.4552 -0.0142 -0.1220 0.086 Uiso 1 1 calc R . .
C32 C 0.4154(3) 0.0530(2) 0.0174(2) 0.0552(5) Uani 1 1 d . . .
H32 H 0.4484 -0.0198 0.0602 0.066 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
P1 C8 1.809(2) . ?
P1 C1 1.809(2) . ?
P1 C27 1.811(2) . ?
P1 S1 1.9472(11) . ?
C1 C2 1.364(3) . ?
C1 C21 1.473(3) . ?
C2 C7 1.489(3) . ?
C2 C3 1.499(3) . ?
C3 C4 1.534(4) . ?
C4 C5 1.509(4) . ?
C5 C6 1.517(4) . ?
C6 C7 1.514(3) . ?
C7 C8 1.354(3) . ?
C8 C9 1.470(3) . ?
C9 C12 1.400(3) . ?
C9 C10 1.401(3) . ?
C10 C11 1.373(3) . ?
C11 C14 1.399(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.484(3) . ?
C15 C18 1.389(3) . ?
C15 C16 1.400(3) . ?
C16 C17 1.377(4) . ?
C17 C20 1.377(4) . ?
C18 C19 1.384(3) . ?
C19 C20 1.369(4) . ?
C21 C22 1.389(3) . ?
C21 C26 1.400(3) . ?
C22 C23 1.388(4) . ?
C23 C24 1.359(5) . ?
C24 C25 1.378(5) . ?
C25 C26 1.391(4) . ?
C27 C28 1.382(4) . ?
C27 C32 1.387(3) . ?
C28 C29 1.390(4) . ?
C29 C30 1.364(6) . ?
C30 C31 1.376(5) . ?
C31 C32 1.395(4) . ?
