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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/4/10/09/4100984.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_4100984
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         'C38 H20 O10 P2 W2'
_chemical_formula_sum            'C38 H20 O10 P2 W2'
_chemical_formula_weight         1066.18
_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                88.441(2)
_cell_angle_beta                 83.323(2)
_cell_angle_gamma                79.194(1)
_cell_formula_units_Z            2
_cell_length_a                   8.0153(3)
_cell_length_b                   10.6946(4)
_cell_length_c                   22.3651(5)
_cell_measurement_temperature    150(2)
_cell_volume                     1870.34(10)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.893
_cod_database_code               4100984
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 0.26522(2) 0.290385(16) 0.084588(8) 0.02358(5) Uani 1 1 d . . .
W2 W 0.04578(2) 0.377310(16) 0.392634(7) 0.02076(5) Uani 1 1 d . . .
P1 P 0.50528(14) 0.25088(10) 0.14818(5) 0.0198(2) Uani 1 1 d . . .
P2 P 0.30211(14) 0.21676(10) 0.35862(5) 0.0178(2) Uani 1 1 d . . .
O11 O 0.3396(5) -0.0084(3) 0.06133(16) 0.0402(9) Uani 1 1 d . . .
O12 O 0.4947(6) 0.3390(5) -0.03700(19) 0.0742(14) Uani 1 1 d . . .
O13 O 0.2034(5) 0.5853(3) 0.11719(17) 0.0460(10) Uani 1 1 d . . .
O14 O 0.0261(5) 0.2517(3) 0.20503(16) 0.0408(9) Uani 1 1 d . . .
O15 O -0.0601(6) 0.3386(4) 0.0140(2) 0.0675(14) Uani 1 1 d . . .
O21 O 0.2906(5) 0.5588(3) 0.42825(17) 0.0425(9) Uani 1 1 d . . .
O22 O 0.0130(4) 0.2391(3) 0.52054(15) 0.0365(8) Uani 1 1 d . . .
O23 O -0.1809(5) 0.2106(4) 0.33262(16) 0.0477(10) Uani 1 1 d . . .
O24 O 0.0932(5) 0.4887(3) 0.25979(15) 0.0390(9) Uani 1 1 d . . .
O25 O -0.2834(5) 0.5814(4) 0.43402(17) 0.0562(12) Uani 1 1 d . . .
C11 C 0.5466(5) 0.3538(4) 0.20507(18) 0.0204(9) Uani 1 1 d . . .
C12 C 0.4677(5) 0.2627(4) 0.22887(18) 0.0186(9) Uani 1 1 d . . .
C13 C 0.6140(5) 0.4669(4) 0.2165(2) 0.0227(9) Uani 1 1 d . . .
C14 C 0.6953(6) 0.5281(4) 0.1690(2) 0.0325(11) Uani 1 1 d . . .
H14 H 0.7094 0.4946 0.1294 0.039 Uiso 1 1 calc R . .
C15 C 0.7559(7) 0.6391(5) 0.1796(3) 0.0468(15) Uani 1 1 d . . .
H15 H 0.8121 0.6807 0.1474 0.056 Uiso 1 1 calc R . .
C16 C 0.7338(7) 0.6874(5) 0.2368(3) 0.0513(17) Uani 1 1 d . . .
H16 H 0.7747 0.7629 0.2439 0.062 Uiso 1 1 calc R . .
C17 C 0.6529(7) 0.6278(5) 0.2842(3) 0.0446(15) Uani 1 1 d . . .
H17 H 0.6376 0.6628 0.3235 0.054 Uiso 1 1 calc R . .
C18 C 0.5939(6) 0.5168(4) 0.2746(2) 0.0316(11) Uani 1 1 d . . .
H18 H 0.5400 0.4750 0.3073 0.038 Uiso 1 1 calc R . .
C19 C 0.6923(5) 0.1241(4) 0.13315(19) 0.0214(9) Uani 1 1 d . . .
C110 C 0.7349(6) 0.0715(4) 0.0760(2) 0.0307(11) Uani 1 1 d . . .
H110 H 0.6728 0.1062 0.0439 0.037 Uiso 1 1 calc R . .
C111 C 0.8685(6) -0.0323(5) 0.0658(2) 0.0368(12) Uani 1 1 d . . .
H111 H 0.8968 -0.0680 0.0267 0.044 Uiso 1 1 calc R . .
C112 C 0.9603(6) -0.0836(4) 0.1121(2) 0.0342(12) Uani 1 1 d . . .
H112 H 1.0518 -0.1539 0.1049 0.041 Uiso 1 1 calc R . .
C113 C 0.9172(6) -0.0310(5) 0.1696(2) 0.0336(11) Uani 1 1 d . . .
H113 H 0.9798 -0.0657 0.2016 0.040 Uiso 1 1 calc R . .
C114 C 0.7837(6) 0.0716(4) 0.1801(2) 0.0268(10) Uani 1 1 d . . .
H114 H 0.7543 0.1064 0.2193 0.032 Uiso 1 1 calc R . .
C115 C 0.3111(6) 0.0990(5) 0.06890(19) 0.0284(10) Uani 1 1 d . . .
C116 C 0.4156(7) 0.3205(5) 0.0074(2) 0.0420(13) Uani 1 1 d . . .
C117 C 0.2271(6) 0.4810(5) 0.1047(2) 0.0302(11) Uani 1 1 d . . .
C118 C 0.1111(6) 0.2646(4) 0.1618(2) 0.0275(10) Uani 1 1 d . . .
C119 C 0.0591(7) 0.3196(5) 0.0392(2) 0.0412(13) Uani 1 1 d . . .
C21 C 0.3205(5) 0.1065(4) 0.29795(18) 0.0195(9) Uani 1 1 d . . .
C22 C 0.3916(5) 0.2060(4) 0.28083(18) 0.0181(9) Uani 1 1 d . . .
C23 C 0.2882(5) -0.0140(4) 0.27857(19) 0.0209(9) Uani 1 1 d . . .
C24 C 0.3551(6) -0.0593(4) 0.2208(2) 0.0250(10) Uani 1 1 d . . .
H24 H 0.4183 -0.0099 0.1942 0.030 Uiso 1 1 calc R . .
C25 C 0.3288(6) -0.1762(4) 0.2026(2) 0.0298(11) Uani 1 1 d . . .
H25 H 0.3745 -0.2069 0.1635 0.036 Uiso 1 1 calc R . .
C26 C 0.2360(6) -0.2484(4) 0.2410(2) 0.0343(12) Uani 1 1 d . . .
H26 H 0.2178 -0.3282 0.2282 0.041 Uiso 1 1 calc R . .
C27 C 0.1702(7) -0.2046(4) 0.2980(2) 0.0366(12) Uani 1 1 d . . .
H27 H 0.1067 -0.2545 0.3243 0.044 Uiso 1 1 calc R . .
C28 C 0.1963(6) -0.0878(4) 0.3173(2) 0.0310(11) Uani 1 1 d . . .
H28 H 0.1516 -0.0584 0.3567 0.037 Uiso 1 1 calc R . .
C29 C 0.4686(5) 0.1534(4) 0.40593(18) 0.0198(9) Uani 1 1 d . . .
C210 C 0.4922(6) 0.2216(4) 0.45536(19) 0.0253(10) Uani 1 1 d . . .
H210 H 0.4201 0.3013 0.4648 0.030 Uiso 1 1 calc R . .
C211 C 0.6206(6) 0.1736(5) 0.4911(2) 0.0318(11) Uani 1 1 d . . .
H211 H 0.6376 0.2214 0.5244 0.038 Uiso 1 1 calc R . .
C212 C 0.7238(6) 0.0564(5) 0.4783(2) 0.0338(11) Uani 1 1 d . . .
H212 H 0.8113 0.0234 0.5028 0.041 Uiso 1 1 calc R . .
C213 C 0.6993(6) -0.0128(5) 0.4296(2) 0.0357(12) Uani 1 1 d . . .
H213 H 0.7693 -0.0938 0.4211 0.043 Uiso 1 1 calc R . .
C214 C 0.5730(6) 0.0356(4) 0.3934(2) 0.0278(10) Uani 1 1 d . . .
H214 H 0.5577 -0.0118 0.3598 0.033 Uiso 1 1 calc R . .
C215 C 0.2011(6) 0.4924(4) 0.4175(2) 0.0282(10) Uani 1 1 d . . .
C216 C 0.0266(5) 0.2892(4) 0.4749(2) 0.0258(10) Uani 1 1 d . . .
C217 C -0.1022(6) 0.2675(5) 0.3568(2) 0.0303(11) Uani 1 1 d . . .
C218 C 0.0731(6) 0.4528(4) 0.3079(2) 0.0250(10) Uani 1 1 d . . .
C219 C -0.1648(7) 0.5074(5) 0.4189(2) 0.0355(12) 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 C119 2.010(5) . ?
W1 C116 2.042(6) . ?
W1 C115 2.044(5) . ?
W1 C118 2.046(5) . ?
W1 C117 2.059(5) . ?
W1 P1 2.4905(11) . ?
W2 C219 2.016(5) . ?
W2 C215 2.036(5) . ?
W2 C218 2.044(5) . ?
W2 C216 2.047(5) . ?
W2 C217 2.055(5) . ?
W2 P2 2.4765(10) . ?
P1 C12 1.799(4) . ?
P1 C11 1.803(4) . ?
P1 C19 1.828(4) . ?
P2 C21 1.797(4) . ?
P2 C22 1.801(4) . ?
P2 C29 1.819(4) . ?
O11 C115 1.141(5) . ?
O12 C116 1.147(6) . ?
O13 C117 1.132(5) . ?
O14 C118 1.138(5) . ?
O15 C119 1.148(6) . ?
O21 C215 1.148(5) . ?
O22 C216 1.144(5) . ?
O23 C217 1.141(6) . ?
O24 C218 1.136(5) . ?
O25 C219 1.141(6) . ?
C11 C12 1.325(6) . ?
C11 C13 1.454(6) . ?
C12 C22 1.423(6) . ?
C13 C14 1.395(6) . ?
C13 C18 1.398(6) . ?
C14 C15 1.400(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C110 1.390(6) . ?
C19 C114 1.394(6) . ?
C110 C111 1.393(6) . ?
C110 H110 0.9500 . ?
C111 C112 1.381(7) . ?
C111 H111 0.9500 . ?
C112 C113 1.397(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.386(6) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C21 C22 1.326(6) . ?
C21 C23 1.448(6) . ?
C23 C28 1.396(6) . ?
C23 C24 1.402(6) . ?
C24 C25 1.386(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C214 1.391(6) . ?
C29 C210 1.391(6) . ?
C210 C211 1.391(6) . ?
C210 H210 0.9500 . ?
C211 C212 1.383(7) . ?
C211 H211 0.9500 . ?
C212 C213 1.386(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.387(6) . ?
C213 H213 0.9500 . ?
C214 H214 0.9500 . ?
