#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/15/4061574.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_4061574
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0503646
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C31 H34 O2 P2 S2'
_chemical_formula_structural     'C31 H34 O2 P2 S2'
_chemical_formula_sum            'C31 H34 O2 P2 S2'
_chemical_formula_weight         564.64
_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                90.00
_cell_angle_beta                 93.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9710(16)
_cell_length_b                   14.164(2)
_cell_length_c                   11.563(2)
_cell_measurement_temperature    180(2)
_cell_volume                     1467.3(4)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.278
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4061574
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 0.73777(5) 0.36032(3) 0.03770(4) 0.01534(9) Uani 1 1 d . . .
P2 P 0.60643(5) 0.33436(3) 0.33810(4) 0.01641(10) Uani 1 1 d . . .
S1 S 0.78999(5) 0.23521(3) -0.01637(4) 0.02485(11) Uani 1 1 d . . .
S2 S 0.77125(5) 0.24437(3) 0.35552(4) 0.02530(11) Uani 1 1 d . . .
O1 O 0.96425(18) 0.55873(11) 0.20877(12) 0.0374(4) Uani 1 1 d . . .
O2 O 0.86560(15) 0.56687(10) 0.38558(11) 0.0278(3) Uani 1 1 d . . .
C14 C 0.7069(2) 0.44968(12) -0.07205(14) 0.0176(3) Uani 1 1 d . . .
C13 C 0.5699(2) 0.48682(12) -0.06491(15) 0.0189(3) Uani 1 1 d . . .
C12 C 0.4845(2) 0.44790(12) 0.03181(14) 0.0185(3) Uani 1 1 d . . .
C11 C 0.55597(19) 0.37935(11) 0.09560(14) 0.0155(3) Uani 1 1 d . . .
C15 C 0.8804(2) 0.40779(13) 0.13802(15) 0.0194(3) Uani 1 1 d . . .
H15A H 0.9095 0.3586 0.1930 0.023 Uiso 1 1 calc R . .
H15B H 0.9672 0.4226 0.0948 0.023 Uiso 1 1 calc R . .
C16 C 0.8396(2) 0.49612(13) 0.20671(15) 0.0204(4) Uani 1 1 d . . .
H16 H 0.7509 0.5267 0.1706 0.024 Uiso 1 1 calc R . .
C27 C 0.9912(2) 0.59564(15) 0.32324(16) 0.0281(4) Uani 1 1 d . . .
C271 C 0.9989(3) 0.70086(17) 0.3199(2) 0.0447(6) Uani 1 1 d . . .
H27A H 0.9085 0.7254 0.2833 0.067 Uiso 1 1 calc R . .
H27B H 1.0824 0.7200 0.2768 0.067 Uiso 1 1 calc R . .
H27C H 1.0108 0.7249 0.3974 0.067 Uiso 1 1 calc R . .
C272 C 1.1350(3) 0.5519(2) 0.3748(2) 0.0429(6) Uani 1 1 d . . .
H27D H 1.1588 0.5790 0.4496 0.064 Uiso 1 1 calc R . .
H27E H 1.2149 0.5643 0.3247 0.064 Uiso 1 1 calc R . .
H27F H 1.1221 0.4850 0.3824 0.064 Uiso 1 1 calc R . .
C24 C 0.4449(2) 0.30083(12) 0.41529(16) 0.0199(4) Uani 1 1 d . . .
C23 C 0.33440(19) 0.27744(13) 0.33740(15) 0.0199(4) Uani 1 1 d . . .
C22 C 0.3652(2) 0.29784(12) 0.21433(15) 0.0185(4) Uani 1 1 d . . .
C21 C 0.50150(18) 0.33548(12) 0.19921(13) 0.0163(3) Uani 1 1 d . . .
C25 C 0.6623(2) 0.45562(14) 0.37265(16) 0.0227(4) Uani 1 1 d . . .
H25A H 0.5917 0.4987 0.3343 0.027 Uiso 1 1 calc R . .
H25B H 0.6584 0.4654 0.4555 0.027 Uiso 1 1 calc R . .
C26 C 0.8191(2) 0.47888(13) 0.33583(15) 0.0211(4) Uani 1 1 d . . .
H26 H 0.8881 0.4292 0.3637 0.025 Uiso 1 1 calc R . .
C141 C 0.8228(2) 0.47303(12) -0.15421(15) 0.0182(3) Uani 1 1 d . . .
C142 C 0.8208(2) 0.43088(14) -0.26360(16) 0.0261(4) Uani 1 1 d . . .
H142 H 0.7451 0.3888 -0.2861 0.031 Uiso 1 1 calc R . .
C143 C 0.9315(3) 0.45185(15) -0.33831(16) 0.0308(5) Uani 1 1 d . . .
H143 H 0.9300 0.4236 -0.4109 0.037 Uiso 1 1 calc R . .
C144 C 1.0441(2) 0.51423(14) -0.30628(18) 0.0283(4) Uani 1 1 d . . .
H144 H 1.1177 0.5281 -0.3574 0.034 Uiso 1 1 calc R . .
C145 C 1.0477(2) 0.55633(14) -0.19796(17) 0.0265(4) Uani 1 1 d . . .
H145 H 1.1235 0.5986 -0.1762 0.032 Uiso 1 1 calc R . .
C146 C 0.9378(2) 0.53512(13) -0.12227(16) 0.0219(4) Uani 1 1 d . . .
H146 H 0.9410 0.5627 -0.0492 0.026 Uiso 1 1 calc R . .
C131 C 0.5029(2) 0.56133(15) -0.14413(18) 0.0303(4) Uani 1 1 d . . .
H13A H 0.4838 0.6171 -0.1002 0.045 Uiso 1 1 calc R . .
H13B H 0.4110 0.5384 -0.1800 0.045 Uiso 1 1 calc R . .
H13C H 0.5712 0.5760 -0.2027 0.045 Uiso 1 1 calc R . .
C121 C 0.3350(2) 0.48925(14) 0.05476(18) 0.0272(4) Uani 1 1 d . . .
H12A H 0.2620 0.4669 -0.0024 0.041 Uiso 1 1 calc R . .
H12B H 0.3404 0.5569 0.0511 0.041 Uiso 1 1 calc R . .
H12C H 0.3068 0.4705 0.1303 0.041 Uiso 1 1 calc R . .
C241 C 0.4465(2) 0.29014(13) 0.54289(15) 0.0197(4) Uani 1 1 d . . .
C242 C 0.5353(2) 0.22336(16) 0.60070(17) 0.0315(5) Uani 1 1 d . . .
H242 H 0.5961 0.1842 0.5591 0.038 Uiso 1 1 calc R . .
C243 C 0.5343(3) 0.21456(18) 0.71955(18) 0.0380(5) Uani 1 1 d . . .
H243 H 0.5945 0.1696 0.7575 0.046 Uiso 1 1 calc R . .
C244 C 0.4448(2) 0.27186(18) 0.78214(17) 0.0347(5) Uani 1 1 d . . .
H244 H 0.4447 0.2658 0.8622 0.042 Uiso 1 1 calc R . .
C245 C 0.3557(3) 0.33782(18) 0.72655(18) 0.0386(5) Uani 1 1 d . . .
H245 H 0.2938 0.3759 0.7688 0.046 Uiso 1 1 calc R . .
C246 C 0.3575(2) 0.34814(16) 0.60702(17) 0.0334(5) Uani 1 1 d . . .
H246 H 0.2986 0.3942 0.5699 0.040 Uiso 1 1 calc R . .
C231 C 0.1904(2) 0.23199(18) 0.36713(17) 0.0336(5) Uani 1 1 d . . .
H23A H 0.1923 0.2196 0.4488 0.050 Uiso 1 1 calc R . .
H23B H 0.1779 0.1737 0.3254 0.050 Uiso 1 1 calc R . .
H23C H 0.1088 0.2735 0.3462 0.050 Uiso 1 1 calc R . .
C221 C 0.2529(2) 0.27403(15) 0.11887(16) 0.0260(4) Uani 1 1 d . . .
H22A H 0.2940 0.2873 0.0456 0.039 Uiso 1 1 calc R . .
H22B H 0.1646 0.3113 0.1268 0.039 Uiso 1 1 calc R . .
H22C H 0.2280 0.2082 0.1229 0.039 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 C14 1.8034(17) . ?
P1 C15 1.8105(19) . ?
P1 C11 1.8154(17) . ?
P1 S1 1.9446(6) . ?
P2 C24 1.8051(18) . ?
P2 C21 1.8183(17) . ?
P2 C25 1.827(2) . ?
P2 S2 1.9545(7) . ?
O1 C16 1.426(2) . ?
O1 C27 1.432(2) . ?
O2 C26 1.426(2) . ?
O2 C27 1.429(2) . ?
C14 C13 1.343(3) . ?
C14 C141 1.482(2) . ?
C13 C12 1.494(2) . ?
C13 C131 1.502(3) . ?
C12 C11 1.359(2) . ?
C12 C121 1.500(3) . ?
C11 C21 1.457(2) . ?
C15 C16 1.536(2) . ?
C16 C26 1.533(2) . ?
C27 C271 1.493(3) . ?
C27 C272 1.524(3) . ?
C24 C23 1.345(3) . ?
C24 C241 1.483(3) . ?
C23 C22 1.492(2) . ?
C23 C231 1.500(2) . ?
C22 C21 1.354(3) . ?
C22 C221 1.493(3) . ?
C25 C26 1.527(2) . ?
C141 C146 1.391(3) . ?
C141 C142 1.398(3) . ?
C142 C143 1.383(3) . ?
C143 C144 1.378(3) . ?
C144 C145 1.386(3) . ?
C145 C146 1.386(3) . ?
C241 C242 1.386(3) . ?
C241 C246 1.388(3) . ?
C242 C243 1.380(3) . ?
C243 C244 1.374(3) . ?
C244 C245 1.368(3) . ?
C245 C246 1.391(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21192190
