#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178750 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100416.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_4100416
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C32 H36 Ag2 B2 F8 N8'
_chemical_formula_weight         922.05
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8307(10)
_cell_length_b                   20.5641(13)
_cell_length_c                   7.0449(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2148.5(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.425
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4100416
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ag1 Ag 0.5000 0.311599(9) 0.0000 0.01950(8) Uani 1 2 d S . .
N2 N 0.36441(11) 0.31558(7) -0.0802(2) 0.0198(3) Uani 1 1 d . . .
C5 C 0.24019(13) 0.31226(9) -0.2588(3) 0.0211(4) Uani 1 1 d . . .
H5 H 0.2000 0.3064 -0.3626 0.025 Uiso 1 1 calc R . .
N6 N 0.21867(10) 0.33423(7) -0.0796(2) 0.0177(3) Uani 1 1 d . . .
C7 C 0.12952(11) 0.35846(9) -0.0215(3) 0.0195(4) Uani 1 1 d . . .
H7A H 0.1156 0.3424 0.1076 0.023 Uiso 1 1 calc R . .
H7B H 0.0830 0.3414 -0.1092 0.023 Uiso 1 1 calc R . .
C8 C 0.33013(13) 0.30074(9) -0.2572(3) 0.0216(4) Uani 1 1 d . . .
H8 H 0.3642 0.2849 -0.3615 0.026 Uiso 1 1 calc R . .
C12 C 0.29519(12) 0.33622(9) 0.0239(3) 0.0184(4) Uani 1 1 d . . .
C13 C 0.30053(14) 0.35927(11) 0.2233(3) 0.0269(4) Uani 1 1 d . . .
H13A H 0.3557 0.3425 0.2825 0.040 Uiso 1 1 calc R . .
H13B H 0.2479 0.3436 0.2938 0.040 Uiso 1 1 calc R . .
H13C H 0.3015 0.4069 0.2253 0.040 Uiso 1 1 calc R . .
F1 F 0.57192(8) 0.15900(6) -0.55717(18) 0.0317(3) Uani 1 1 d . . .
F2 F 0.52853(8) 0.23695(6) -0.35066(18) 0.0328(3) Uani 1 1 d . . .
C3 C 0.12665(11) 0.43198(9) -0.0224(3) 0.0187(4) Uani 1 1 d . . .
C4 C 0.10577(13) 0.46628(9) 0.1411(3) 0.0207(4) Uani 1 1 d . . .
H4 H 0.0913 0.4434 0.2542 0.025 Uiso 1 1 calc R . .
B5 B 0.5000 0.19704(14) -0.5000 0.0185(6) Uani 1 2 d S . .
C6 C 0.14521(14) 0.46623(9) -0.1883(3) 0.0244(4) Uani 1 1 d . . .
H6 H 0.1579 0.4433 -0.3021 0.029 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
Ag1 N2 2.0891(16) . ?
Ag1 N2 2.0891(16) 2_655 ?
N2 C12 1.332(2) . ?
N2 C8 1.380(3) . ?
C5 C8 1.355(3) . ?
C5 N6 1.379(2) . ?
N6 C12 1.348(2) . ?
N6 C7 1.472(2) . ?
C7 C3 1.512(3) . ?
C12 C13 1.485(3) . ?
F1 B5 1.383(2) . ?
F2 B5 1.399(2) . ?
C3 C4 1.386(3) . ?
C3 C6 1.393(3) . ?
C4 C4 1.387(4) 6_565 ?
B5 F1 1.383(2) 2_654 ?
B5 F2 1.399(2) 2_654 ?
C6 C6 1.389(4) 6_565 ?
