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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/09/4100985.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.
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data_4100985
loop_
_publ_author_name
'Borst, Mark L. G.'
'Bulo, Rosa E.'
'Gibney, Daniele J.'
'Alem, Yonathan'
'de Kanter, Franciscus J. J.'
'Ehlers, Andreas W.'
'Schakel, Marius'
'Lutz, Martin'
'Spek, Anthony L.'
'Lammertsma, Koop'
_publ_section_title
;
3H-Benzophosphepine Complexes: Versatile
Phosphinidene Precursors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C32 H18 O10 P2 W2'
_chemical_formula_sum            'C32 H18 O10 P2 W2'
_chemical_formula_weight         992.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.5604(4)
_cell_angle_beta                 99.8561(5)
_cell_angle_gamma                103.9820(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4762(1)
_cell_length_b                   11.3603(1)
_cell_length_c                   14.8964(1)
_cell_measurement_temperature    150(2)
_cell_volume                     1622.87(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.030
_cod_database_code               4100985
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
W1 W 0.278151(9) 0.173784(8) -0.060894(6) 0.01850(3) Uani 1 1 d . . .
W2 W 0.115912(8) 0.231261(8) 0.408442(6) 0.01666(3) Uani 1 1 d . . .
P1 P 0.35567(6) 0.23847(5) 0.11422(4) 0.01725(11) Uani 1 1 d . . .
P2 P 0.24927(5) 0.32985(5) 0.30733(4) 0.01599(11) Uani 1 1 d . . .
O1 O 0.3138(3) -0.0933(2) -0.05214(16) 0.0680(8) Uani 1 1 d . . .
O2 O -0.0307(2) 0.0947(2) -0.05392(15) 0.0528(6) Uani 1 1 d . . .
O3 O 0.2521(2) 0.45208(18) -0.03700(14) 0.0423(5) Uani 1 1 d . . .
O4 O 0.58458(19) 0.2696(2) -0.07482(14) 0.0418(5) Uani 1 1 d . . .
O5 O 0.19333(18) 0.09682(16) -0.28536(11) 0.0304(4) Uani 1 1 d . . .
O6 O -0.15783(19) 0.20634(19) 0.26515(14) 0.0430(5) Uani 1 1 d . . .
O7 O 0.11258(19) -0.04046(16) 0.28549(13) 0.0320(4) Uani 1 1 d . . .
O8 O 0.38627(19) 0.24123(19) 0.54930(12) 0.0357(4) Uani 1 1 d . . .
O9 O 0.13960(18) 0.51024(17) 0.52775(14) 0.0377(4) Uani 1 1 d . . .
O10 O -0.0626(2) 0.1178(2) 0.53575(14) 0.0435(5) Uani 1 1 d . . .
C1 C 0.2425(2) 0.2205(2) 0.19503(15) 0.0168(4) Uani 1 1 d . . .
H1 H 0.153(2) 0.184(2) 0.1634(16) 0.014(6) Uiso 1 1 d . . .
C2 C 0.3286(2) 0.1293(2) 0.18930(15) 0.0177(4) Uani 1 1 d . . .
H2 H 0.277(2) 0.048(2) 0.1474(17) 0.020(6) Uiso 1 1 d . . .
C3 C 0.4254(2) 0.1145(2) 0.26898(15) 0.0187(4) Uani 1 1 d . . .
C4 C 0.4289(2) -0.0108(2) 0.25764(18) 0.0260(5) Uani 1 1 d . . .
H4 H 0.3707 -0.0753 0.2033 0.031 Uiso 1 1 calc R . .
C5 C 0.5139(3) -0.0436(3) 0.32263(19) 0.0345(6) Uani 1 1 d . . .
H5 H 0.5114 -0.1297 0.3139 0.041 Uiso 1 1 calc R . .
C6 C 0.6027(3) 0.0494(3) 0.40038(19) 0.0361(6) Uani 1 1 d . . .
H6 H 0.6631 0.0283 0.4449 0.043 Uiso 1 1 calc R . .
C7 C 0.6023(2) 0.1734(3) 0.41247(17) 0.0286(5) Uani 1 1 d . . .
H7 H 0.6656 0.2373 0.4650 0.034 Uiso 1 1 calc R . .
C8 C 0.5123(2) 0.2091(2) 0.35047(15) 0.0198(4) Uani 1 1 d . . .
C9 C 0.5199(2) 0.3440(2) 0.37981(15) 0.0199(4) Uani 1 1 d . . .
H9 H 0.608(2) 0.397(2) 0.4179(17) 0.016(6) Uiso 1 1 d . . .
C10 C 0.4261(2) 0.4028(2) 0.36486(15) 0.0193(4) Uani 1 1 d . . .
H10 H 0.448(3) 0.491(3) 0.3900(18) 0.026(7) Uiso 1 1 d . . .
C11 C 0.5035(2) 0.3725(2) 0.17234(14) 0.0178(4) Uani 1 1 d . . .
C12 C 0.4910(2) 0.4952(2) 0.18963(15) 0.0203(4) Uani 1 1 d . . .
H12 H 0.4056 0.5079 0.1695 0.024 Uiso 1 1 calc R . .
C13 C 0.6041(2) 0.5981(2) 0.23624(16) 0.0240(5) Uani 1 1 d . . .
H13 H 0.5956 0.6815 0.2495 0.029 Uiso 1 1 calc R . .
C14 C 0.7292(3) 0.5801(2) 0.26356(17) 0.0287(5) Uani 1 1 d . . .
H14 H 0.8059 0.6510 0.2967 0.034 Uiso 1 1 calc R . .
C15 C 0.7431(2) 0.4591(2) 0.24284(17) 0.0258(5) Uani 1 1 d . . .
H15 H 0.8297 0.4474 0.2600 0.031 Uiso 1 1 calc R . .
C16 C 0.6302(2) 0.3549(2) 0.19693(16) 0.0214(4) Uani 1 1 d . . .
H16 H 0.6397 0.2719 0.1824 0.026 Uiso 1 1 calc R . .
C17 C 0.1933(2) 0.4548(2) 0.26933(16) 0.0219(5) Uani 1 1 d . . .
C18 C 0.1002(3) 0.4259(2) 0.18301(18) 0.0310(5) Uani 1 1 d . . .
H18 H 0.0680 0.3412 0.1427 0.037 Uiso 1 1 calc R . .
C19 C 0.0537(3) 0.5192(3) 0.1550(2) 0.0421(7) Uani 1 1 d . . .
H19 H -0.0097 0.4983 0.0957 0.050 Uiso 1 1 calc R . .
C20 C 0.0991(3) 0.6424(3) 0.2130(2) 0.0427(7) Uani 1 1 d . . .
H20 H 0.0672 0.7063 0.1938 0.051 Uiso 1 1 calc R . .
C21 C 0.1904(3) 0.6721(3) 0.2987(2) 0.0458(7) Uani 1 1 d . . .
H21 H 0.2216 0.7568 0.3390 0.055 Uiso 1 1 calc R . .
C22 C 0.2375(3) 0.5791(2) 0.3269(2) 0.0370(6) Uani 1 1 d . . .
H22 H 0.3007 0.6008 0.3864 0.044 Uiso 1 1 calc R . .
C23 C 0.2988(3) 0.0001(3) -0.05858(18) 0.0377(7) Uani 1 1 d . . .
C24 C 0.0808(3) 0.1201(2) -0.05654(17) 0.0307(5) Uani 1 1 d . . .
C25 C 0.2624(3) 0.3528(2) -0.04796(16) 0.0256(5) Uani 1 1 d . . .
C26 C 0.4768(3) 0.2353(2) -0.06816(17) 0.0278(5) Uani 1 1 d . . .
C27 C 0.2231(2) 0.1238(2) -0.20432(16) 0.0233(5) Uani 1 1 d . . .
C28 C -0.0590(2) 0.2177(2) 0.31654(17) 0.0248(5) Uani 1 1 d . . .
C29 C 0.1126(2) 0.0558(2) 0.33042(16) 0.0219(5) Uani 1 1 d . . .
C30 C 0.2894(2) 0.2383(2) 0.49910(16) 0.0235(5) Uani 1 1 d . . .
C31 C 0.1291(2) 0.4098(2) 0.48456(16) 0.0235(5) Uani 1 1 d . . .
C32 C 0.0029(2) 0.1573(2) 0.48939(17) 0.0265(5) Uani 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
W1 C27 2.018(2) . ?
W1 C24 2.026(3) . ?
W1 C23 2.044(3) . ?
W1 C25 2.047(2) . ?
W1 C26 2.060(3) . ?
W1 P1 2.4681(5) . ?
W2 C32 2.011(2) . ?
W2 C31 2.038(2) . ?
W2 C28 2.040(2) . ?
W2 C30 2.043(2) . ?
W2 C29 2.047(2) . ?
W2 P2 2.4960(5) . ?
P1 C11 1.803(2) . ?
P1 C1 1.840(2) . ?
P1 C2 1.860(2) . ?
P2 C10 1.799(2) . ?
P2 C1 1.814(2) . ?
P2 C17 1.829(2) . ?
O1 C23 1.132(3) . ?
O2 C24 1.143(3) . ?
O3 C25 1.135(3) . ?
O4 C26 1.131(3) . ?
O5 C27 1.140(3) . ?
O6 C28 1.137(3) . ?
O7 C29 1.141(3) . ?
O8 C30 1.141(3) . ?
O9 C31 1.139(3) . ?
O10 C32 1.144(3) . ?
C1 C2 1.527(3) . ?
C1 H1 0.92(2) . ?
C2 C3 1.493(3) . ?
C2 H2 0.95(3) . ?
C3 C4 1.403(3) . ?
C3 C8 1.412(3) . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.470(3) . ?
C9 C10 1.331(3) . ?
C9 H9 0.96(2) . ?
C10 H10 0.94(3) . ?
C11 C16 1.390(3) . ?
C11 C12 1.399(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.387(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
