#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100258.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_7100258
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509125j
_journal_year                    2005
_chemical_formula_sum            'C26 H20 B2 F8 N2 Pd S2'
_chemical_formula_weight         704.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.756(2)
_cell_angle_beta                 88.366(2)
_cell_angle_gamma                71.6800(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9642(5)
_cell_length_b                   9.4857(6)
_cell_length_c                   17.9043(11)
_cell_measurement_temperature    120(2)
_cell_volume                     1280.50(14)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.827
_cod_database_code               7100258
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
Pd1 Pd 0.17217(3) -0.00464(3) 0.279027(13) 0.01667(11) Uani 1 1 d . . .
S1 S 0.45936(11) -0.05841(9) 0.24412(5) 0.01788(19) Uani 1 1 d . . .
S2 S 0.10470(11) 0.20859(9) 0.20301(5) 0.01901(19) Uani 1 1 d . . .
N1 N 0.2517(4) -0.2163(3) 0.33606(16) 0.0177(6) Uani 1 1 d . . .
N2 N -0.0912(4) 0.0751(3) 0.31358(16) 0.0179(6) Uani 1 1 d . . .
C1 C 0.4793(5) -0.1057(4) 0.14517(19) 0.0228(8) Uani 1 1 d . . .
H1A H 0.5904 -0.1872 0.1372 0.027 Uiso 1 1 calc R . .
H1B H 0.3785 -0.1383 0.1313 0.027 Uiso 1 1 calc R . .
C2 C 0.4796(5) 0.0323(4) 0.09862(19) 0.0214(7) Uani 1 1 d . . .
C3 C 0.6417(5) 0.0464(5) 0.0739(2) 0.0260(8) Uani 1 1 d . . .
H3 H 0.7480 -0.0310 0.0865 0.031 Uiso 1 1 calc R . .
C4 C 0.6494(5) 0.1719(5) 0.0312(2) 0.0277(8) Uani 1 1 d . . .
H4 H 0.7605 0.1793 0.0142 0.033 Uiso 1 1 calc R . .
C5 C 0.4955(6) 0.2871(4) 0.0132(2) 0.0275(8) Uani 1 1 d . . .
H5 H 0.5010 0.3729 -0.0164 0.033 Uiso 1 1 calc R . .
C6 C 0.3345(5) 0.2760(4) 0.0386(2) 0.0268(8) Uani 1 1 d . . .
H6 H 0.2296 0.3558 0.0271 0.032 Uiso 1 1 calc R . .
C7 C 0.3236(5) 0.1487(4) 0.08095(19) 0.0225(8) Uani 1 1 d . . .
C8 C 0.1444(5) 0.1437(4) 0.10696(19) 0.0234(8) Uani 1 1 d . . .
H8A H 0.1394 0.0408 0.1069 0.028 Uiso 1 1 calc R . .
H8B H 0.0522 0.2086 0.0727 0.028 Uiso 1 1 calc R . .
C9 C 0.1446(5) -0.2842(4) 0.36966(19) 0.0203(7) Uani 1 1 d . . .
H9 H 0.0206 -0.2381 0.3646 0.024 Uiso 1 1 calc R . .
C10 C 0.2049(5) -0.4204(4) 0.41230(19) 0.0218(7) Uani 1 1 d . . .
H10 H 0.1227 -0.4636 0.4360 0.026 Uiso 1 1 calc R . .
C11 C 0.3816(5) -0.4903(4) 0.41953(19) 0.0201(7) Uani 1 1 d . . .
H11 H 0.4242 -0.5799 0.4504 0.024 Uiso 1 1 calc R . .
C12 C 0.5010(5) -0.4279(4) 0.38041(19) 0.0192(7) Uani 1 1 d . . .
C13 C 0.6857(5) -0.5005(4) 0.3789(2) 0.0219(8) Uani 1 1 d . . .
H13 H 0.7345 -0.5911 0.4083 0.026 Uiso 1 1 calc R . .
C14 C 0.7954(5) -0.4412(4) 0.3351(2) 0.0241(8) Uani 1 1 d . . .
H14 H 0.9186 -0.4927 0.3334 0.029 Uiso 1 1 calc R . .
C15 C 0.7258(5) -0.3053(4) 0.2933(2) 0.0225(8) Uani 1 1 d . . .
H15 H 0.8018 -0.2642 0.2634 0.027 Uiso 1 1 calc R . .
C16 C 0.5484(5) -0.2324(4) 0.29546(19) 0.0192(7) Uani 1 1 d . . .
C17 C 0.4312(5) -0.2905(4) 0.33834(18) 0.0174(7) Uani 1 1 d . . .
C18 C -0.1575(5) 0.0318(4) 0.37648(19) 0.0205(7) Uani 1 1 d . . .
H18 H -0.0789 -0.0358 0.4113 0.025 Uiso 1 1 calc R . .
C19 C -0.3382(5) 0.0809(4) 0.3940(2) 0.0220(7) Uani 1 1 d . . .
H19 H -0.3806 0.0444 0.4391 0.026 Uiso 1 1 calc R . .
C20 C -0.4531(5) 0.1814(4) 0.3460(2) 0.0210(7) Uani 1 1 d . . .
H20 H -0.5769 0.2101 0.3553 0.025 Uiso 1 1 calc R . .
C21 C -0.3853(5) 0.2424(4) 0.28208(19) 0.0201(7) Uani 1 1 d . . .
C22 C -0.4929(5) 0.3597(4) 0.2342(2) 0.0247(8) Uani 1 1 d . . .
H22 H -0.6175 0.3921 0.2412 0.030 Uiso 1 1 calc R . .
C23 C -0.4184(5) 0.4271(4) 0.1777(2) 0.0281(9) Uani 1 1 d . . .
H23 H -0.4919 0.5054 0.1458 0.034 Uiso 1 1 calc R . .
C24 C -0.2343(5) 0.3805(4) 0.1668(2) 0.0257(8) Uani 1 1 d . . .
H24 H -0.1826 0.4309 0.1296 0.031 Uiso 1 1 calc R . .
C25 C -0.1289(5) 0.2614(4) 0.2104(2) 0.0212(7) Uani 1 1 d . . .
C26 C -0.2015(5) 0.1893(4) 0.26810(19) 0.0181(7) Uani 1 1 d . . .
B1 B 0.0661(15) -0.3081(13) 0.1496(7) 0.0288(16) Uani 0.50 1 d PDU A 1
F1 F 0.2224(10) -0.3137(10) 0.1160(7) 0.088(4) Uani 0.50 1 d PDU A 1
F2 F -0.0162(10) -0.1678(7) 0.1747(4) 0.0480(16) Uani 0.50 1 d PDU A 1
F3 F 0.1069(14) -0.4091(11) 0.2125(5) 0.0391(18) Uani 0.50 1 d PDU A 1
F4 F -0.0522(17) -0.3338(18) 0.1035(8) 0.115(5) Uani 0.50 1 d PDU A 1
B1D B 0.0664(15) -0.3146(13) 0.1324(7) 0.0288(16) Uani 0.50 1 d PDU B 2
F1D F 0.1971(13) -0.3787(9) 0.0844(6) 0.083(3) Uani 0.50 1 d PDU B 2
F2D F 0.0568(10) -0.1699(8) 0.1420(6) 0.068(2) Uani 0.50 1 d PDU B 2
F3D F 0.109(2) -0.4039(19) 0.1980(8) 0.102(5) Uani 0.50 1 d PDU B 2
F4D F -0.0916(12) -0.3259(11) 0.1153(6) 0.0452(19) Uani 0.50 1 d PDU B 2
B2 B 0.1429(5) 0.1941(5) 0.4478(2) 0.0208(8) Uani 1 1 d . . .
F5 F 0.1187(3) 0.2790(2) 0.37923(12) 0.0255(5) Uani 1 1 d . . .
F6 F -0.0203(3) 0.1927(3) 0.47641(12) 0.0304(5) Uani 1 1 d . . .
F7 F 0.2254(3) 0.2549(3) 0.49820(13) 0.0345(5) Uani 1 1 d . . .
F8 F 0.2474(3) 0.0491(2) 0.43585(12) 0.0297(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
Pd1 N2 2.086(3) . ?
Pd1 N1 2.100(3) . ?
Pd1 S1 2.2615(9) . ?
Pd1 S2 2.2766(9) . ?
S1 C16 1.774(3) . ?
S1 C1 1.850(3) . ?
S2 C25 1.772(4) . ?
S2 C8 1.855(4) . ?
N1 C9 1.328(5) . ?
N1 C17 1.381(5) . ?
N2 C18 1.323(5) . ?
N2 C26 1.386(4) . ?
C1 C2 1.499(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.396(5) . ?
C2 C7 1.404(5) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.502(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.403(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.359(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.415(5) . ?
C11 H11 0.9500 . ?
C12 C17 1.414(5) . ?
C12 C13 1.415(5) . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.365(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(5) . ?
C18 C19 1.401(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.414(5) . ?
C20 H20 0.9500 . ?
C21 C26 1.412(5) . ?
C21 C22 1.417(5) . ?
C22 C23 1.376(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(5) . ?
B1 F1 1.354(11) . ?
B1 F4 1.359(11) . ?
B1 F2 1.388(11) . ?
B1 F3 1.399(11) . ?
B1D F4D 1.341(11) . ?
B1D F1D 1.349(11) . ?
B1D F2D 1.374(11) . ?
B1D F3D 1.380(11) . ?
B2 F6 1.387(5) . ?
B2 F7 1.388(5) . ?
B2 F8 1.394(5) . ?
B2 F5 1.401(4) . ?
