#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:35:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178522 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062676.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_4062676
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0400548
_journal_year                    2004
_chemical_formula_sum            'C21 H25 B F3 N7 O6 S W'
_chemical_formula_weight         755.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.087(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2114(17)
_cell_length_b                   14.0071(17)
_cell_length_c                   14.5748(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2814.0(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.783
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062676
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.3880(6) 0.1174(5) 1.0938(5) 0.0605(19) Uani 1 1 d . . .
C2 C 0.2707(5) 0.2251(5) 1.1162(5) 0.0558(17) Uani 1 1 d . . .
C3 C 0.2586(4) 0.2851(5) 0.9626(5) 0.0482(15) Uani 1 1 d . . .
C4 C 0.0755(5) 0.0950(5) 1.0859(5) 0.0530(16) Uani 1 1 d . . .
C5 C -0.0063(5) 0.0799(6) 1.1281(6) 0.084(3) Uani 1 1 d . . .
H5B H 0.0062 0.1109 1.1886 0.126 Uiso 1 1 calc R . .
H5A H -0.0149 0.0127 1.1361 0.126 Uiso 1 1 calc R . .
H5C H -0.0640 0.1060 1.0874 0.126 Uiso 1 1 calc R . .
C6 C 0.3301(8) 0.0514(8) 0.4018(8) 0.103(3) Uani 1 1 d . . .
C11 C 0.4891(5) 0.2717(5) 0.9836(5) 0.0644(19) Uani 1 1 d . . .
H11A H 0.4400 0.3136 0.9956 0.097 Uiso 1 1 calc R . .
H11B H 0.5373 0.3085 0.9632 0.097 Uiso 1 1 calc R . .
H11C H 0.5190 0.2379 1.0405 0.097 Uiso 1 1 calc R . .
C12 C 0.4441(4) 0.2021(4) 0.9082(4) 0.0456(15) Uani 1 1 d . . .
C13 C 0.4741(5) 0.1789(5) 0.8271(5) 0.0534(17) Uani 1 1 d . . .
H13 H 0.5268 0.2045 0.8083 0.064 Uiso 1 1 calc R . .
C14 C 0.4120(5) 0.1120(5) 0.7807(4) 0.0482(15) Uani 1 1 d . . .
C15 C 0.4106(5) 0.0630(6) 0.6890(5) 0.071(2) Uani 1 1 d . . .
H15A H 0.4162 -0.0047 0.6991 0.106 Uiso 1 1 calc R . .
H15B H 0.4641 0.0852 0.6652 0.106 Uiso 1 1 calc R . .
H15C H 0.3508 0.0771 0.6439 0.106 Uiso 1 1 calc R . .
C21 C 0.0210(5) 0.2527(5) 0.8889(5) 0.073(2) Uani 1 1 d . . .
H21A H 0.0701 0.2724 0.9433 0.110 Uiso 1 1 calc R . .
H21B H -0.0325 0.2253 0.9091 0.110 Uiso 1 1 calc R . .
H21C H -0.0011 0.3071 0.8494 0.110 Uiso 1 1 calc R . .
C22 C 0.0622(4) 0.1802(4) 0.8344(5) 0.0476(15) Uani 1 1 d . . .
C23 C 0.0204(4) 0.1426(4) 0.7454(4) 0.0509(15) Uani 1 1 d . . .
H23 H -0.0406 0.1574 0.7078 0.061 Uiso 1 1 calc R . .
C24 C 0.0845(4) 0.0808(4) 0.7238(4) 0.0413(14) Uani 1 1 d . . .
C25 C 0.0756(5) 0.0193(5) 0.6377(4) 0.0581(18) Uani 1 1 d . . .
H25A H 0.1278 0.0334 0.6086 0.087 Uiso 1 1 calc R . .
H25B H 0.0148 0.0318 0.5936 0.087 Uiso 1 1 calc R . .
H25C H 0.0787 -0.0467 0.6559 0.087 Uiso 1 1 calc R . .
C31 C 0.2662(6) -0.0791(5) 1.1400(5) 0.070(2) Uani 1 1 d . . .
H31A H 0.3162 -0.0358 1.1711 0.104 Uiso 1 1 calc R . .
H31B H 0.2785 -0.1412 1.1682 0.104 Uiso 1 1 calc R . .
H31C H 0.2045 -0.0563 1.1466 0.104 Uiso 1 1 calc R . .
C32 C 0.2654(5) -0.0851(4) 1.0389(5) 0.0480(15) Uani 1 1 d . . .
C33 C 0.2696(5) -0.1677(4) 0.9864(5) 0.0558(18) Uani 1 1 d . . .
H33 H 0.2717 -0.2302 1.0086 0.067 Uiso 1 1 calc R . .
C34 C 0.2702(4) -0.1402(4) 0.8968(4) 0.0466(14) Uani 1 1 d . . .
C35 C 0.2743(5) -0.2010(4) 0.8135(5) 0.0636(19) Uani 1 1 d . . .
H35A H 0.2197 -0.1868 0.7620 0.095 Uiso 1 1 calc R . .
H35B H 0.2724 -0.2672 0.8304 0.095 Uiso 1 1 calc R . .
H35C H 0.3333 -0.1882 0.7948 0.095 Uiso 1 1 calc R . .
B1 B 0.2595(5) 0.0230(5) 0.8096(5) 0.0403(15) Uani 1 1 d . . .
N1 N 0.1386(4) 0.1095(4) 1.0537(4) 0.0465(12) Uani 1 1 d . . .
N11 N 0.3645(3) 0.1508(3) 0.9094(3) 0.0414(11) Uani 1 1 d . . .
N12 N 0.3452(3) 0.0934(3) 0.8298(3) 0.0394(11) Uani 1 1 d . . .
N21 N 0.1505(3) 0.1406(3) 0.8655(3) 0.0410(11) Uani 1 1 d . . .
N22 N 0.1639(3) 0.0794(3) 0.7961(3) 0.0377(11) Uani 1 1 d . . .
N31 N 0.2637(3) -0.0092(4) 0.9813(3) 0.0423(12) Uani 1 1 d . . .
N32 N 0.2673(3) -0.0439(3) 0.8940(3) 0.0384(11) Uani 1 1 d . . .
O1 O 0.4605(4) 0.0972(4) 1.1432(4) 0.0906(19) Uani 1 1 d . . .
O2 O 0.2761(4) 0.2682(4) 1.1844(4) 0.0880(18) Uani 1 1 d . . .
O3 O 0.2548(4) 0.3603(3) 0.9343(4) 0.0753(15) Uani 1 1 d . . .
O4 O 0.1838(5) 0.0803(5) 0.4668(5) 0.122(2) Uani 1 1 d . . .
O5 O 0.1640(5) -0.0135(6) 0.3299(9) 0.222(6) Uani 1 1 d . . .
O6 O 0.1802(7) 0.1516(6) 0.3243(7) 0.177(4) Uani 1 1 d . . .
F1 F 0.3602(4) 0.0590(5) 0.3234(4) 0.138(2) Uani 1 1 d . . .
F2 F 0.3573(5) -0.0263(6) 0.4406(7) 0.202(4) Uani 1 1 d . . .
F3 F 0.3743(5) 0.1214(6) 0.4553(4) 0.153(3) Uani 1 1 d . . .
W W 0.263007(16) 0.146839(17) 1.000981(15) 0.03723(9) Uani 1 1 d . . .
S1 S 0.19935(16) 0.06704(18) 0.37719(18) 0.0810(6) Uani 1 1 d . . .
H1 H 0.259(3) -0.022(3) 0.748(3) 0.029(13) 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
C1 O1 1.139(8) . ?
C1 W 1.996(8) . ?
C2 O2 1.148(7) . ?
C2 W 1.987(7) . ?
C3 O3 1.128(7) . ?
C3 W 2.013(7) . ?
C4 N1 1.127(7) . ?
C4 C5 1.456(9) . ?
C5 H5B 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5C 0.9600 . ?
C6 F2 1.244(12) . ?
C6 F3 1.314(10) . ?
C6 F1 1.319(10) . ?
C6 S1 1.818(11) . ?
C11 C12 1.492(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N11 1.344(7) . ?
C12 C13 1.389(8) . ?
C13 C14 1.350(9) . ?
C13 H13 0.9300 . ?
C14 N12 1.346(7) . ?
C14 C15 1.498(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C21 C22 1.495(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N21 1.345(7) . ?
C22 C23 1.392(9) . ?
C23 C24 1.348(8) . ?
C23 H23 0.9300 . ?
C24 N22 1.343(7) . ?
C24 C25 1.502(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C31 C32 1.473(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N31 1.350(7) . ?
C32 C33 1.397(9) . ?
C33 C34 1.364(8) . ?
C33 H33 0.9300 . ?
C34 N32 1.350(7) . ?
C34 C35 1.496(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
B1 N32 1.529(8) . ?
B1 N12 1.538(8) . ?
B1 N22 1.543(8) . ?
B1 H1 1.10(5) . ?
N1 W 2.157(5) . ?
N11 N12 1.383(6) . ?
N11 W 2.191(5) . ?
N21 N22 1.374(6) . ?
N21 W 2.220(5) . ?
N31 N32 1.375(6) . ?
N31 W 2.205(5) . ?
O4 S1 1.390(6) . ?
O5 S1 1.353(7) . ?
O6 S1 1.404(8) . ?
