#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101183.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_4101183
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056018x
_journal_year                    2006
_chemical_formula_sum            'C38 H41 O5 P'
_chemical_formula_weight         608.68
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7851(11)
_cell_length_b                   12.9026(10)
_cell_length_c                   19.7686(17)
_cell_measurement_temperature    173(2)
_cell_volume                     3261.0(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.240
_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               4101183
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'
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 0.05991(7) -0.09397(8) -0.04850(5) 0.0480(3) Uani 0.635(7) 1 d PD A 1
P11 P 0.05991(7) -0.09397(8) -0.04850(5) 0.0480(3) Uani 0.365(7) 1 d PD A 2
O1 O 0.08932(17) -0.15225(18) 0.01863(12) 0.0421(6) Uani 1 1 d . . .
C2 C 0.0810(2) -0.1081(2) 0.08721(16) 0.0365(7) Uani 1 1 d . A .
C3 C 0.1299(2) 0.0024(3) 0.08201(16) 0.0346(7) Uani 1 1 d . . .
H3 H 0.0798 0.0498 0.0586 0.042 Uiso 1 1 calc R A .
C4 C 0.2345(2) 0.0038(3) 0.04487(16) 0.0362(7) Uani 1 1 d . A .
H4 H 0.2692 -0.0652 0.0502 0.043 Uiso 1 1 calc R . .
C5 C 0.2344(3) 0.0343(3) -0.03176(16) 0.0393(8) Uani 1 1 d . . .
O6 O 0.1490(2) -0.0197(3) -0.06615(13) 0.0661(9) Uani 1 1 d . A .
O7 O -0.0510(2) -0.0330(3) -0.04567(17) 0.0389(11) Uani 0.635(7) 1 d PD A 1
H7 H -0.0412 0.0277 -0.0316 0.058 Uiso 0.635(7) 1 calc PR A 1
O7A O 0.0588(6) -0.1868(5) -0.1038(3) 0.056(3) Uani 0.365(7) 1 d PD A 2
H7A H 0.0020 -0.2192 -0.1012 0.084 Uiso 0.365(7) 1 calc PR A 2
C8 C -0.0340(2) -0.1070(3) 0.10745(17) 0.0386(8) Uani 1 1 d . . .
C9 C -0.0966(3) -0.1900(3) 0.0898(2) 0.0555(10) Uani 1 1 d . A .
H9 H -0.0682 -0.2443 0.0630 0.067 Uiso 1 1 calc R . .
C10 C -0.2007(3) -0.1956(4) 0.1105(3) 0.0700(13) Uani 1 1 d . . .
H10 H -0.2431 -0.2528 0.0977 0.084 Uiso 1 1 calc R A .
C11 C -0.2408(3) -0.1179(4) 0.1493(3) 0.0690(13) Uani 1 1 d . A .
H11 H -0.3118 -0.1208 0.1633 0.083 Uiso 1 1 calc R . .
C12 C -0.1800(3) -0.0360(3) 0.1682(2) 0.0573(10) Uani 1 1 d . . .
H12 H -0.2086 0.0166 0.1963 0.069 Uiso 1 1 calc R A .
C13 C -0.0767(3) -0.0288(3) 0.14679(18) 0.0446(8) Uani 1 1 d . A .
H13 H -0.0356 0.0295 0.1591 0.053 Uiso 1 1 calc R . .
C14 C 0.1452(2) -0.1805(3) 0.13252(18) 0.0396(8) Uani 1 1 d . . .
C15 C 0.2210(3) -0.2461(3) 0.1067(2) 0.0542(10) Uani 1 1 d . A .
H15 H 0.2323 -0.2490 0.0592 0.065 Uiso 1 1 calc R . .
C16 C 0.2802(3) -0.3075(4) 0.1494(3) 0.0782(15) Uani 1 1 d . . .
H16 H 0.3308 -0.3538 0.1313 0.094 Uiso 1 1 calc R A .
C17 C 0.2655(3) -0.3012(4) 0.2192(3) 0.0757(15) Uani 1 1 d . A .
H17 H 0.3088 -0.3399 0.2490 0.091 Uiso 1 1 calc R . .
C18 C 0.1887(3) -0.2391(3) 0.2445(2) 0.0611(11) Uani 1 1 d . . .
H18 H 0.1766 -0.2373 0.2919 0.073 Uiso 1 1 calc R A .
C19 C 0.1279(3) -0.1786(3) 0.20191(19) 0.0450(8) Uani 1 1 d . A .
H19 H 0.0743 -0.1359 0.2202 0.054 Uiso 1 1 calc R . .
O20 O 0.15274(17) 0.04186(17) 0.14719(11) 0.0375(5) Uani 1 1 d . A .
C21 C 0.2594(2) 0.0799(3) 0.14901(16) 0.0376(7) Uani 1 1 d . . .
C22 C 0.3250(3) 0.0038(3) 0.19082(17) 0.0434(8) Uani 1 1 d . A .
H22A H 0.2926 -0.0044 0.2360 0.052 Uiso 1 1 calc R . .
H22B H 0.3244 -0.0648 0.1684 0.052 Uiso 1 1 calc R . .
C23 C 0.4368(3) 0.0391(3) 0.1994(2) 0.0523(9) Uani 1 1 d . . .
H23 H 0.4712 0.0388 0.1539 0.063 Uiso 1 1 calc R A .
C24 C 0.4960(4) -0.0375(4) 0.2456(3) 0.0727(13) Uani 1 1 d . A .
H24A H 0.4607 -0.0417 0.2895 0.109 Uiso 1 1 calc R . .
H24B H 0.5680 -0.0132 0.2521 0.109 Uiso 1 1 calc R . .
H24C H 0.4970 -0.1062 0.2244 0.109 Uiso 1 1 calc R . .
C25 C 0.4400(4) 0.1486(4) 0.2268(3) 0.0732(13) Uani 1 1 d . A .
H25A H 0.5136 0.1725 0.2284 0.088 Uiso 1 1 calc R . .
H25B H 0.4126 0.1488 0.2737 0.088 Uiso 1 1 calc R . .
C26 C 0.3762(3) 0.2241(3) 0.1840(2) 0.0590(11) Uani 1 1 d . . .
H26A H 0.4074 0.2288 0.1383 0.071 Uiso 1 1 calc R A .
H26B H 0.3792 0.2938 0.2048 0.071 Uiso 1 1 calc R . .
C27 C 0.2621(3) 0.1905(3) 0.17775(18) 0.0454(8) Uani 1 1 d . A .
H27 H 0.2329 0.1870 0.2246 0.054 Uiso 1 1 calc R . .
C28 C 0.1921(3) 0.2671(3) 0.1371(2) 0.0488(9) Uani 1 1 d . . .
H28 H 0.1883 0.2417 0.0894 0.059 Uiso 1 1 calc R A .
C29 C 0.0802(3) 0.2700(4) 0.1654(3) 0.0745(14) Uani 1 1 d . A .
H29A H 0.0816 0.2959 0.2120 0.112 Uiso 1 1 calc R . .
H29B H 0.0506 0.1999 0.1649 0.112 Uiso 1 1 calc R . .
H29C H 0.0370 0.3159 0.1375 0.112 Uiso 1 1 calc R . .
C30 C 0.2332(3) 0.3776(3) 0.1357(3) 0.0643(11) Uani 1 1 d . A .
H30A H 0.1856 0.4212 0.1091 0.096 Uiso 1 1 calc R . .
H30B H 0.3028 0.3786 0.1150 0.096 Uiso 1 1 calc R . .
H30C H 0.2376 0.4044 0.1820 0.096 Uiso 1 1 calc R . .
O31 O 0.29323(17) 0.07994(17) 0.08060(10) 0.0380(5) Uani 1 1 d . A .
C32 C 0.3339(3) -0.0016(3) -0.06673(17) 0.0410(8) Uani 1 1 d . A .
C33 C 0.4251(3) -0.0240(3) -0.03315(18) 0.0427(8) Uani 1 1 d . . .
H33 H 0.4276 -0.0182 0.0147 0.051 Uiso 1 1 calc R A .
C34 C 0.5140(3) -0.0549(3) -0.0682(2) 0.0518(9) Uani 1 1 d . A .
H34 H 0.5766 -0.0700 -0.0444 0.062 Uiso 1 1 calc R . .
C35 C 0.5112(3) -0.0638(3) -0.1378(2) 0.0572(11) Uani 1 1 d . . .
H35 H 0.5718 -0.0848 -0.1620 0.069 Uiso 1 1 calc R A .
C36 C 0.4207(4) -0.0423(3) -0.1716(2) 0.0614(11) Uani 1 1 d . A .
H36 H 0.4183 -0.0496 -0.2194 0.074 Uiso 1 1 calc R . .
C37 C 0.3328(3) -0.0100(3) -0.13728(19) 0.0557(10) Uani 1 1 d . . .
H37 H 0.2710 0.0067 -0.1617 0.067 Uiso 1 1 calc R A .
C38 C 0.2168(3) 0.1505(3) -0.04126(17) 0.0455(9) Uani 1 1 d . A .
C39 C 0.3017(3) 0.2179(3) -0.04031(19) 0.0509(9) Uani 1 1 d . . .
H39 H 0.3705 0.1908 -0.0362 0.061 Uiso 1 1 calc R A .
C40 C 0.2872(4) 0.3231(3) -0.0452(2) 0.0663(11) Uani 1 1 d . A .
H40 H 0.3458 0.3683 -0.0439 0.080 Uiso 1 1 calc R . .
C41 C 0.1871(5) 0.3637(4) -0.0520(3) 0.0798(15) Uani 1 1 d . . .
H41 H 0.1768 0.4364 -0.0557 0.096 Uiso 1 1 calc R A .
C42 C 0.1041(4) 0.2976(4) -0.0533(3) 0.0776(15) Uani 1 1 d . A .
H42 H 0.0355 0.3251 -0.0576 0.093 Uiso 1 1 calc R . .
C43 C 0.1170(3) 0.1916(4) -0.0485(2) 0.0618(11) Uani 1 1 d . . .
H43 H 0.0579 0.1470 -0.0502 0.074 Uiso 1 1 calc R A .
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 O6 1.529(3) . ?
P1 O1 1.571(3) . ?
P1 O7 1.623(3) . ?
O1 C2 1.474(4) . ?
C2 C8 1.524(4) . ?
C2 C14 1.532(5) . ?
C2 C3 1.561(4) . ?
C3 O20 1.416(4) . ?
C3 C4 1.525(4) . ?
C4 O31 1.424(4) . ?
C4 C5 1.566(4) . ?
C5 O6 1.463(4) . ?
C5 C32 1.520(5) . ?
C5 C38 1.528(5) . ?
C8 C9 1.382(5) . ?
C8 C13 1.386(5) . ?
C9 C10 1.393(5) . ?
C10 C11 1.362(7) . ?
C11 C12 1.364(6) . ?
C12 C13 1.390(5) . ?
C14 C15 1.385(5) . ?
C14 C19 1.390(5) . ?
C15 C16 1.384(6) . ?
C16 C17 1.396(7) . ?
C17 C18 1.362(6) . ?
C18 C19 1.387(5) . ?
O20 C21 1.450(4) . ?
C21 O31 1.420(4) . ?
C21 C22 1.533(5) . ?
C21 C27 1.536(5) . ?
C22 C23 1.510(5) . ?
C23 C25 1.515(6) . ?
C23 C24 1.544(5) . ?
C25 C26 1.527(6) . ?
C26 C27 1.527(5) . ?
C27 C28 1.557(5) . ?
C28 C30 1.520(6) . ?
C28 C29 1.537(5) . ?
C32 C33 1.373(5) . ?
C32 C37 1.399(5) . ?
C33 C34 1.389(5) . ?
C34 C35 1.381(6) . ?
C35 C36 1.364(6) . ?
C36 C37 1.378(6) . ?
C38 C43 1.389(5) . ?
C38 C39 1.391(5) . ?
C39 C40 1.374(6) . ?
C40 C41 1.388(7) . ?
C41 C42 1.362(7) . ?
C42 C43 1.381(7) . ?
