#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/04/4100494.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_4100494
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518171
_journal_year                    2005
_chemical_formula_sum            'C32 H23 O P'
_chemical_formula_weight         454.47
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8683(10)
_cell_length_b                   11.002(2)
_cell_length_c                   26.673(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4656.5(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.297
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4100494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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
O1 O 0.54008(14) 0.79074(18) 0.41400(7) 0.0625(6) Uani 1 1 d D . .
H1 H 0.549(2) 0.7136(12) 0.4239(14) 0.100(13) Uiso 1 1 d D . .
C1 C 0.50755(17) 0.7906(2) 0.36604(10) 0.0483(6) Uani 1 1 d . . .
C2 C 0.51646(17) 0.6893(2) 0.33544(10) 0.0501(6) Uani 1 1 d . . .
C3 C 0.48551(18) 0.6961(3) 0.28676(10) 0.0564(7) Uani 1 1 d . . .
H3A H 0.4915 0.6298 0.2654 0.068 Uiso 1 1 calc R . .
C4 C 0.44582(18) 0.8002(3) 0.26953(10) 0.0578(7) Uani 1 1 d . . .
H4A H 0.4263 0.8041 0.2367 0.069 Uiso 1 1 calc R . .
C5 C 0.43531(17) 0.8981(3) 0.30134(10) 0.0519(7) Uani 1 1 d . . .
H5A H 0.4077 0.9671 0.2897 0.062 Uiso 1 1 calc R . .
C6 C 0.46524(16) 0.8961(2) 0.35079(10) 0.0483(6) Uani 1 1 d . . .
P7 P 0.45881(5) 1.02313(7) 0.39491(3) 0.0535(2) Uani 1 1 d . . .
C8 C 0.55756(18) 0.5772(2) 0.35590(10) 0.0502(6) Uani 1 1 d . . .
C9 C 0.51489(18) 0.5109(2) 0.39380(10) 0.0539(7) Uani 1 1 d . . .
C10 C 0.4327(2) 0.5419(3) 0.41078(12) 0.0624(8) Uani 1 1 d . . .
H10A H 0.4050 0.6075 0.3962 0.075 Uiso 1 1 calc R . .
C11 C 0.3939(2) 0.4784(3) 0.44761(12) 0.0713(9) Uani 1 1 d . . .
H11A H 0.3405 0.5016 0.4584 0.086 Uiso 1 1 calc R . .
C12 C 0.4340(2) 0.3776(3) 0.46965(13) 0.0763(10) Uani 1 1 d . . .
H12A H 0.4065 0.3343 0.4947 0.092 Uiso 1 1 calc R . .
C13 C 0.5111(2) 0.3433(3) 0.45499(12) 0.0706(9) Uani 1 1 d . . .
H13A H 0.5366 0.2767 0.4702 0.085 Uiso 1 1 calc R . .
C14 C 0.5549(2) 0.4074(3) 0.41631(11) 0.0591(7) Uani 1 1 d . . .
C15 C 0.6337(2) 0.3732(3) 0.39980(12) 0.0660(8) Uani 1 1 d . . .
H15A H 0.6589 0.3051 0.4141 0.079 Uiso 1 1 calc R . .
C16 C 0.6772(2) 0.4360(3) 0.36271(11) 0.0581(7) Uani 1 1 d . . .
C17 C 0.7599(2) 0.4019(3) 0.34730(12) 0.0721(9) Uani 1 1 d . . .
H17A H 0.7848 0.3336 0.3615 0.087 Uiso 1 1 calc R . .
C18 C 0.8026(2) 0.4659(4) 0.31284(13) 0.0797(10) Uani 1 1 d . . .
H18A H 0.8569 0.4429 0.3038 0.096 Uiso 1 1 calc R . .
C19 C 0.7647(2) 0.5677(3) 0.29065(12) 0.0742(9) Uani 1 1 d . . .
H19A H 0.7944 0.6114 0.2666 0.089 Uiso 1 1 calc R . .
C20 C 0.68580(19) 0.6043(3) 0.30328(11) 0.0611(7) Uani 1 1 d . . .
H20A H 0.6623 0.6719 0.2877 0.073 Uiso 1 1 calc R . .
C21 C 0.63862(18) 0.5401(3) 0.34022(10) 0.0528(7) Uani 1 1 d . . .
C22 C 0.42472(9) 1.23010(17) 0.34040(8) 0.0601(7) Uani 1 1 d G . .
H22A H 0.4826 1.2417 0.3431 0.072 Uiso 1 1 calc R . .
C23 C 0.37551(13) 1.31471(14) 0.31509(7) 0.0717(9) Uani 1 1 d G . .
H23A H 0.4005 1.3829 0.3008 0.086 Uiso 1 1 calc R . .
C24 C 0.28900(13) 1.29738(17) 0.31111(7) 0.0700(9) Uani 1 1 d G . .
H24A H 0.2561 1.3540 0.2942 0.084 Uiso 1 1 calc R . .
C25 C 0.25170(9) 1.19545(19) 0.33245(8) 0.0680(8) Uani 1 1 d G . .
H25A H 0.1938 1.1839 0.3298 0.082 Uiso 1 1 calc R . .
C26 C 0.30090(11) 1.11083(15) 0.35776(7) 0.0616(8) Uani 1 1 d G . .
H26A H 0.2759 1.0426 0.3720 0.074 Uiso 1 1 calc R . .
C27 C 0.38741(11) 1.12816(14) 0.36174(7) 0.0515(7) Uani 1 1 d G . .
C28 C 0.38670(14) 1.02692(17) 0.48841(7) 0.0738(9) Uani 1 1 d G . .
H28A H 0.4198 1.0961 0.4921 0.089 Uiso 1 1 calc R . .
C29 C 0.33507(16) 0.9889(2) 0.52748(6) 0.0885(12) Uani 1 1 d G . .
H29A H 0.3337 1.0326 0.5573 0.106 Uiso 1 1 calc R . .
C30 C 0.28554(14) 0.8856(2) 0.52197(7) 0.0821(11) Uani 1 1 d G . .
H30A H 0.2510 0.8601 0.5481 0.099 Uiso 1 1 calc R . .
C31 C 0.28764(13) 0.82023(18) 0.47738(9) 0.0804(10) Uani 1 1 d G . .
H31A H 0.2545 0.7511 0.4737 0.096 Uiso 1 1 calc R . .
C32 C 0.33926(13) 0.85824(17) 0.43831(6) 0.0659(8) Uani 1 1 d G . .
H32A H 0.3407 0.8145 0.4085 0.079 Uiso 1 1 calc R . .
C33 C 0.38879(12) 0.96158(17) 0.44382(6) 0.0538(7) Uani 1 1 d G . .
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
O1 C1 1.379(3) . ?
C1 C2 1.388(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.390(4) . ?
C2 C8 1.498(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.402(4) . ?
C6 P7 1.830(3) . ?
P7 C33 1.8426(16) . ?
P7 C27 1.8443(15) . ?
C8 C21 1.413(4) . ?
C8 C9 1.419(4) . ?
C9 C10 1.422(4) . ?
C9 C14 1.435(4) . ?
C10 C11 1.354(4) . ?
C11 C12 1.407(5) . ?
C12 C13 1.339(5) . ?
C13 C14 1.429(4) . ?
C14 C15 1.379(4) . ?
C15 C16 1.390(4) . ?
C16 C17 1.424(4) . ?
C16 C21 1.430(4) . ?
C17 C18 1.342(5) . ?
C18 C19 1.402(5) . ?
C19 C20 1.357(4) . ?
C20 C21 1.425(4) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659930
