#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100558.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_4100558
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C32 H41 Cl2 Mo1 O5 P1'
_chemical_formula_sum            'C32 H41 Cl2 Mo O5 P'
_chemical_formula_weight         703.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.385(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.229(2)
_cell_length_b                   10.9352(17)
_cell_length_c                   20.058(3)
_cell_measurement_temperature    120(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     3249.6(8)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.438
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mo1 Mo 0.25526(2) 0.13752(3) 0.294027(18) 0.01985(11) Uani 1 1 d . . .
P1 P 0.20826(7) 0.09057(9) 0.17661(5) 0.0171(2) Uani 1 1 d . . .
O1 O 0.1651(2) -0.0584(3) 0.36921(18) 0.0484(10) Uani 1 1 d . . .
O2 O 0.3887(2) -0.0822(3) 0.32016(18) 0.0402(8) Uani 1 1 d . . .
O3 O 0.13135(17) 0.1405(2) 0.20780(13) 0.0194(6) Uani 1 1 d . . .
O4 O 0.17743(17) -0.0369(2) 0.13846(13) 0.0189(6) Uani 1 1 d . . .
O6 O 0.04345(19) -0.4188(3) 0.26692(15) 0.0306(7) Uani 1 1 d . . .
H1 H -0.0108 -0.4108 0.2644 0.046 Uiso 1 1 calc R . .
C1 C 0.1946(3) 0.0148(4) 0.3392(2) 0.0280(10) Uani 1 1 d . . .
C2 C 0.3393(3) -0.0008(4) 0.3098(2) 0.0277(10) Uani 1 1 d . . .
C3 C 0.3098(3) 0.3359(4) 0.2805(3) 0.0317(11) Uani 1 1 d . . .
C4 C 0.3729(3) 0.2719(4) 0.3309(3) 0.0394(13) Uani 1 1 d . . .
C5 C 0.3328(4) 0.2481(5) 0.3860(3) 0.0463(14) Uani 1 1 d . . .
C6 C 0.2454(4) 0.2970(5) 0.3691(3) 0.0438(14) Uani 1 1 d . . .
C7 C 0.2329(3) 0.3506(4) 0.3055(3) 0.0350(12) Uani 1 1 d . . .
C8 C 0.1430(3) -0.1325(3) 0.17234(19) 0.0176(8) Uani 1 1 d . . .
C9 C 0.0520(3) -0.1357(4) 0.1711(2) 0.0209(9) Uani 1 1 d . . .
C10 C 0.0181(3) -0.2305(4) 0.2028(2) 0.0232(9) Uani 1 1 d . . .
C11 C 0.0738(3) -0.3230(4) 0.2340(2) 0.0237(9) Uani 1 1 d . . .
C12 C 0.1645(3) -0.3205(4) 0.2328(2) 0.0287(10) Uani 1 1 d . . .
C13 C 0.1995(3) -0.2241(4) 0.2025(2) 0.0259(10) Uani 1 1 d . . .
C14 C 0.2364(3) 0.1919(4) 0.11250(19) 0.0174(8) Uani 1 1 d . . .
C15 C 0.1737(2) 0.2843(3) 0.08242(19) 0.0165(8) Uani 1 1 d . . .
C16 C 0.2084(3) 0.3979(4) 0.0697(2) 0.0182(9) Uani 1 1 d . . .
C17 C 0.2991(3) 0.4226(3) 0.07989(19) 0.0174(8) Uani 1 1 d . . .
C18 C 0.3573(3) 0.3234(4) 0.0975(2) 0.0175(9) Uani 1 1 d . . .
C19 C 0.3297(3) 0.2086(3) 0.11317(19) 0.0169(8) Uani 1 1 d . . .
C20 C 0.4049(3) 0.1091(4) 0.1259(2) 0.0216(9) Uani 1 1 d . . .
C21 C 0.4434(3) 0.1051(4) 0.0610(2) 0.0267(10) Uani 1 1 d . . .
C22 C 0.4805(3) 0.1436(5) 0.1877(2) 0.0283(10) Uani 1 1 d . . .
C23 C 0.3745(3) -0.0213(4) 0.1361(3) 0.0256(10) Uani 1 1 d . . .
C24 C 0.0694(3) 0.2730(4) 0.0590(2) 0.0220(9) Uani 1 1 d . . .
C25 C 0.0336(3) 0.1426(5) 0.0571(3) 0.0290(10) Uani 1 1 d . . .
C26 C 0.0240(3) 0.3520(5) 0.1042(3) 0.0306(10) Uani 1 1 d . . .
C27 C 0.0415(3) 0.3202(5) -0.0155(3) 0.0321(11) Uani 1 1 d . . .
C28 C 0.3351(3) 0.5517(4) 0.0725(2) 0.0228(9) Uani 1 1 d . . .
C29 C 0.3886(3) 0.5921(5) 0.1435(3) 0.0321(11) Uani 1 1 d . . .
C30 C 0.2599(3) 0.6445(4) 0.0474(2) 0.0271(10) Uani 1 1 d . . .
C31 C 0.3970(4) 0.5508(5) 0.0224(3) 0.0407(13) Uani 1 1 d . . .
C50 C 0.7942(3) 0.1285(5) 0.0930(3) 0.0356(11) Uani 1 1 d . . .
Cl1 Cl 0.68146(8) 0.14418(14) 0.10017(7) 0.0514(4) Uani 1 1 d . . .
Cl2 Cl 0.80163(8) 0.02810(12) 0.02612(7) 0.0436(3) Uani 1 1 d . . .
H3 H 0.322(3) 0.359(5) 0.243(3) 0.041(15) Uiso 1 1 d . . .
H4 H 0.430(4) 0.255(5) 0.326(3) 0.065(18) Uiso 1 1 d . . .
H5 H 0.361(4) 0.215(5) 0.425(3) 0.053(17) Uiso 1 1 d . . .
H6 H 0.206(4) 0.298(5) 0.393(3) 0.046(16) Uiso 1 1 d . . .
H7 H 0.187(3) 0.381(5) 0.285(3) 0.041(16) Uiso 1 1 d . . .
H9 H 0.020(3) -0.081(4) 0.153(2) 0.021(12) Uiso 1 1 d . . .
H10 H -0.039(3) -0.235(3) 0.2024(18) 0.008(9) Uiso 1 1 d . . .
H12 H 0.202(3) -0.379(4) 0.2539(19) 0.011(10) Uiso 1 1 d . . .
H13 H 0.264(3) -0.219(4) 0.204(2) 0.022(11) Uiso 1 1 d . . .
H16 H 0.172(3) 0.452(4) 0.053(2) 0.014(11) Uiso 1 1 d . . .
H18 H 0.411(3) 0.332(3) 0.0968(18) 0.005(9) Uiso 1 1 d . . .
H21A H 0.398(3) 0.083(4) 0.020(2) 0.025(11) Uiso 1 1 d . . .
H21B H 0.473(3) 0.184(4) 0.054(2) 0.026(11) Uiso 1 1 d . . .
H21C H 0.489(3) 0.040(4) 0.066(2) 0.037(13) Uiso 1 1 d . . .
H22A H 0.502(3) 0.225(4) 0.183(2) 0.028(12) Uiso 1 1 d . . .
H22B H 0.526(3) 0.090(4) 0.192(2) 0.022(11) Uiso 1 1 d . . .
H22C H 0.459(3) 0.141(5) 0.227(3) 0.046(15) Uiso 1 1 d . . .
H23A H 0.425(3) -0.074(4) 0.137(2) 0.024(11) Uiso 1 1 d . . .
H23B H 0.331(3) -0.052(4) 0.098(2) 0.021(11) Uiso 1 1 d . . .
H23C H 0.362(3) -0.029(5) 0.182(3) 0.047(15) Uiso 1 1 d . . .
H25A H -0.020(3) 0.145(4) 0.035(2) 0.017(11) Uiso 1 1 d . . .
H25B H 0.064(3) 0.092(5) 0.034(3) 0.043(15) Uiso 1 1 d . . .
H25C H 0.032(3) 0.111(4) 0.101(3) 0.042(14) Uiso 1 1 d . . .
H26A H 0.043(3) 0.434(4) 0.105(2) 0.025(12) Uiso 1 1 d . . .
H26B H 0.036(3) 0.323(4) 0.148(2) 0.025(12) Uiso 1 1 d . . .
H26C H -0.041(4) 0.351(4) 0.086(2) 0.044(14) Uiso 1 1 d . . .
H27A H 0.056(3) 0.399(5) -0.020(2) 0.028(12) Uiso 1 1 d . . .
H27B H 0.068(3) 0.274(4) -0.044(2) 0.020(11) Uiso 1 1 d . . .
H27C H -0.026(4) 0.312(5) -0.035(3) 0.061(17) Uiso 1 1 d . . .
H29A H 0.352(3) 0.592(4) 0.180(2) 0.026(12) Uiso 1 1 d . . .
H29B H 0.436(3) 0.544(4) 0.159(2) 0.032(13) Uiso 1 1 d . . .
H29C H 0.413(3) 0.678(5) 0.142(2) 0.034(13) Uiso 1 1 d . . .
H30A H 0.222(3) 0.656(4) 0.077(2) 0.017(11) Uiso 1 1 d . . .
H30B H 0.289(3) 0.724(4) 0.0452(19) 0.018(10) Uiso 1 1 d . . .
H30C H 0.228(3) 0.622(4) 0.006(3) 0.040(14) Uiso 1 1 d . . .
H31A H 0.366(3) 0.531(4) -0.020(2) 0.020(12) Uiso 1 1 d . . .
H31B H 0.448(3) 0.498(4) 0.038(2) 0.029(12) Uiso 1 1 d . . .
H31C H 0.423(4) 0.630(5) 0.019(3) 0.056(16) Uiso 1 1 d . . .
H50A H 0.816(4) 0.220(5) 0.087(3) 0.063(17) Uiso 1 1 d . . .
H50B H 0.831(3) 0.094(4) 0.136(3) 0.041(14) Uiso 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
Mo1 C2 1.959(5) . ?
Mo1 C1 1.965(4) . ?
Mo1 O3 2.245(3) . ?
Mo1 C5 2.291(5) . ?
Mo1 C4 2.303(5) . ?
Mo1 C6 2.331(5) . ?
Mo1 P1 2.3541(11) . ?
Mo1 C3 2.361(4) . ?
Mo1 C7 2.374(5) . ?
P1 O3 1.549(3) . ?
P1 O4 1.607(3) . ?
P1 C14 1.822(4) . ?
O1 C1 1.153(5) . ?
O2 C2 1.153(5) . ?
O4 C8 1.412(4) . ?
O6 C11 1.374(5) . ?
O6 H1 0.82 . ?
C3 C7 1.385(7) . ?
C3 C4 1.410(7) . ?
C3 H3 0.85(5) . ?
C4 C5 1.405(8) . ?
C4 H4 0.91(6) . ?
C5 C6 1.401(8) . ?
C5 H5 0.89(5) . ?
C6 C7 1.377(8) . ?
C6 H6 0.85(5) . ?
C7 H7 0.80(5) . ?
C8 C13 1.367(6) . ?
C8 C9 1.380(5) . ?
C9 C10 1.378(6) . ?
C9 H9 0.81(4) . ?
C10 C11 1.374(6) . ?
C10 H10 0.86(4) . ?
C11 C12 1.388(6) . ?
C12 C13 1.384(6) . ?
C12 H12 0.90(4) . ?
C13 H13 0.97(4) . ?
C14 C15 1.425(5) . ?
C14 C19 1.430(5) . ?
C15 C16 1.395(5) . ?
C15 C24 1.554(5) . ?
C16 C17 1.376(5) . ?
C16 H16 0.83(4) . ?
C17 C18 1.394(6) . ?
C17 C28 1.535(5) . ?
C18 C19 1.383(5) . ?
C18 H18 0.83(4) . ?
C19 C20 1.557(5) . ?
C20 C23 1.527(6) . ?
C20 C22 1.531(6) . ?
C20 C21 1.549(6) . ?
C21 H21A 0.97(5) . ?
C21 H21B 0.99(4) . ?
C21 H21C 0.99(5) . ?
C22 H22A 0.97(5) . ?
C22 H22B 0.90(4) . ?
C22 H22C 0.92(5) . ?
C23 H23A 0.95(4) . ?
C23 H23B 0.96(4) . ?
C23 H23C 0.99(5) . ?
C24 C25 1.524(6) . ?
C24 C26 1.528(6) . ?
C24 C27 1.544(6) . ?
C25 H25A 0.84(4) . ?
C25 H25B 0.91(5) . ?
C25 H25C 0.96(5) . ?
C26 H26A 0.94(5) . ?
C26 H26B 0.90(5) . ?
C26 H26C 0.97(5) . ?
C27 H27A 0.90(5) . ?
C27 H27B 0.92(4) . ?
C27 H27C 1.02(6) . ?
C28 C30 1.526(6) . ?
C28 C31 1.528(6) . ?
C28 C29 1.533(6) . ?
C29 H29A 1.01(4) . ?
C29 H29B 0.90(5) . ?
C29 H29C 1.01(5) . ?
C30 H30A 0.93(4) . ?
C30 H30B 0.99(4) . ?
C30 H30C 0.90(5) . ?
C31 H31A 0.89(4) . ?
C31 H31B 0.96(5) . ?
C31 H31C 0.96(6) . ?
C50 Cl2 1.757(5) . ?
C50 Cl1 1.764(5) . ?
C50 H50A 1.07(6) . ?
C50 H50B 0.98(5) . ?
