#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100380.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_4100380
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C63 H39 B3 F9 N3 '
_chemical_formula_sum            'C76.5 H51 B3 F9 N3'
_chemical_formula_weight         1215.63
_chemical_name_common            trianthryltriphenylborazine-CF3
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.4905(10)
_cell_length_b                   20.4905(10)
_cell_length_c                   25.5846(17)
_cell_measurement_temperature    100(2)
_cell_volume                     9302.8(9)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.302
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C76.50 H51 B3 F9 N3'
_cod_database_code               4100380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
N1 N 0.58819(8) 0.28035(8) 0.00143(6) 0.0216(4) Uani 1 1 d . . .
B1 B 0.64015(11) 0.25251(11) 0.00149(7) 0.0212(4) Uani 1 1 d . . .
C1 C 0.61455(9) 0.16583(10) 0.00285(7) 0.0216(4) Uani 1 1 d . . .
C2 C 0.62374(10) 0.13078(10) -0.04181(7) 0.0225(4) Uani 1 1 d . . .
C3 C 0.64444(10) 0.16739(11) -0.09150(7) 0.0251(4) Uani 1 1 d . . .
H1 H 0.6496 0.2159 -0.0952 0.030 Uiso 1 1 calc R . .
C4 C 0.65698(11) 0.13449(11) -0.13375(7) 0.0288(4) Uani 1 1 d . . .
H2 H 0.6717 0.1606 -0.1662 0.035 Uiso 1 1 calc R . .
C5 C 0.64815(11) 0.06134(11) -0.12941(7) 0.0301(4) Uani 1 1 d . . .
H3 H 0.6574 0.0389 -0.1589 0.036 Uiso 1 1 calc R . .
C6 C 0.62654(11) 0.02337(11) -0.08339(8) 0.0293(4) Uani 1 1 d . . .
H4 H 0.6202 -0.0257 -0.0811 0.035 Uiso 1 1 calc R . .
C7 C 0.61312(10) 0.05615(10) -0.03837(7) 0.0250(4) Uani 1 1 d . . .
C8 C 0.59108(11) 0.01776(11) 0.00899(7) 0.0269(4) Uani 1 1 d . . .
H5 H 0.5838 -0.0317 0.0112 0.032 Uiso 1 1 calc R . .
C9 C 0.57936(10) 0.05039(10) 0.05334(7) 0.0252(4) Uani 1 1 d . . .
C10 C 0.55619(11) 0.01112(11) 0.10175(8) 0.0296(4) Uani 1 1 d . . .
H6 H 0.5467 -0.0392 0.1036 0.036 Uiso 1 1 calc R . .
C11 C 0.54735(11) 0.04388(12) 0.14539(8) 0.0315(5) Uani 1 1 d . . .
H7 H 0.5318 0.0166 0.1773 0.038 Uiso 1 1 calc R . .
C12 C 0.56143(11) 0.11897(12) 0.14303(8) 0.0311(5) Uani 1 1 d . . .
H8 H 0.5559 0.1420 0.1736 0.037 Uiso 1 1 calc R . .
C13 C 0.58279(11) 0.15842(11) 0.09730(7) 0.0263(4) Uani 1 1 d . . .
H9 H 0.5916 0.2085 0.0966 0.032 Uiso 1 1 calc R . .
C14 C 0.59230(10) 0.12603(10) 0.05015(7) 0.0233(4) Uani 1 1 d . . .
C15 C 0.50819(10) 0.22759(10) -0.00227(7) 0.0218(4) Uani 1 1 d . . .
C16 C 0.47799(10) 0.19119(10) -0.04940(7) 0.0243(4) Uani 1 1 d . . .
H10 H 0.5106 0.1977 -0.0778 0.029 Uiso 1 1 calc R . .
C17 C 0.40092(11) 0.14550(11) -0.05531(7) 0.0274(4) Uani 1 1 d . . .
H11 H 0.3806 0.1209 -0.0877 0.033 Uiso 1 1 calc R . .
C18 C 0.35344(11) 0.13586(11) -0.01350(8) 0.0287(4) Uani 1 1 d . A .
C19 C 0.38315(11) 0.17078(12) 0.03404(8) 0.0307(5) Uani 1 1 d . . .
H12 H 0.3506 0.1632 0.0627 0.037 Uiso 1 1 calc R . .
C20 C 0.46062(10) 0.21681(10) 0.03958(7) 0.0260(4) Uani 1 1 d . . .
H13 H 0.4811 0.2409 0.0720 0.031 Uiso 1 1 calc R . .
C21 C 0.27030(13) 0.08640(15) -0.02053(10) 0.0449(6) Uani 1 1 d . . .
F1 F 0.2438(3) 0.1197(6) -0.0548(3) 0.099(3) Uani 0.600(14) 1 d P A 1
F2 F 0.2518(2) 0.0229(4) -0.0432(5) 0.114(4) Uani 0.600(14) 1 d P A 1
F3 F 0.2306(3) 0.0754(4) 0.01957(16) 0.082(3) Uani 0.600(14) 1 d P A 1
F4 F 0.2316(5) 0.1052(10) 0.0093(7) 0.140(6) Uani 0.400(14) 1 d P A 2
F5 F 0.2464(4) 0.0762(10) -0.0650(2) 0.101(5) Uani 0.400(14) 1 d P A 2
F6 F 0.2474(3) 0.0159(5) 0.0002(8) 0.121(6) Uani 0.400(14) 1 d P A 2
C22 C 0.29411(17) 0.08961(14) 0.16615(10) 0.0528(7) Uani 1 1 d . . .
H14 H 0.2667 0.0361 0.1660 0.063 Uiso 1 1 calc R . .
C23 C 0.36829(18) 0.12651(15) 0.18020(11) 0.0546(7) Uani 1 1 d . C .
H15 H 0.3923 0.0987 0.1893 0.066 Uiso 1 1 calc R . .
C24 C 0.40849(17) 0.20434(15) 0.18117(10) 0.0516(7) Uani 1 1 d . . .
H16 H 0.4600 0.2304 0.1913 0.062 Uiso 0.50 1 calc PR B 4
C25 C 0.4837(3) 0.2427(3) 0.1968(2) 0.0474(11) Uani 0.50 1 d P C 3
H17 H 0.5031 0.2971 0.1951 0.071 Uiso 0.50 1 calc PR C 3
H18 H 0.5133 0.2294 0.1736 0.071 Uiso 0.50 1 calc PR C 3
H19 H 0.4875 0.2284 0.2328 0.071 Uiso 0.50 1 calc PR C 3
C26 C 0.0000 0.0000 0.0279(4) 0.123(3) Uani 1 3 d S . .
C27 C -0.025(2) 0.017(2) 0.0701(7) 0.174(11) Uani 0.33 1 d P . .
C28 C 0.0000 0.0000 0.1272(4) 0.173(5) Uani 1 3 d S . .
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
N1 B1 1.437(2) . ?
N1 B1 1.447(2) 3_665 ?
N1 C15 1.447(2) . ?
B1 N1 1.447(2) 2_655 ?
B1 C1 1.581(3) . ?
C1 C14 1.402(2) . ?
C1 C2 1.411(2) . ?
C2 C3 1.428(2) . ?
C2 C7 1.435(3) . ?
C3 C4 1.365(3) . ?
C4 C5 1.422(3) . ?
C5 C6 1.358(3) . ?
C6 C7 1.428(3) . ?
C7 C8 1.391(3) . ?
C8 C9 1.397(3) . ?
C9 C10 1.423(3) . ?
C9 C14 1.438(3) . ?
C10 C11 1.361(3) . ?
C11 C12 1.418(3) . ?
C12 C13 1.364(3) . ?
C13 C14 1.436(3) . ?
C15 C20 1.389(2) . ?
C15 C16 1.390(2) . ?
C16 C17 1.384(3) . ?
C17 C18 1.392(3) . ?
C18 C19 1.388(3) . ?
C18 C21 1.495(3) . ?
C19 C20 1.390(3) . ?
C21 F5 1.215(7) . ?
C21 F3 1.257(5) . ?
C21 F4 1.290(10) . ?
C21 F2 1.295(5) . ?
C21 F1 1.377(6) . ?
C21 F6 1.382(6) . ?
C22 C23 1.364(4) . ?
C22 C24 1.384(4) 13 ?
C23 C24 1.382(4) . ?
C24 C22 1.384(4) 13 ?
C24 C25 1.393(6) . ?
C26 C27 1.310(18) 3 ?
C26 C27 1.310(18) . ?
C26 C27 1.310(18) 2 ?
C26 C26 1.43(2) 10 ?
C27 C27 1.29(2) 3 ?
C27 C27 1.29(2) 2 ?
C27 C28 1.64(2) . ?
C28 C27 1.64(2) 2 ?
C28 C27 1.64(2) 3 ?
