#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/10/4101042.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_4101042
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056575j
_journal_year                    2006
_chemical_formula_moiety         'C27 H14 Br2 F6 N2 '
_chemical_formula_sum            'C27 H14 Br2 F6 N2'
_chemical_formula_weight         640.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.53(6)
_cell_angle_beta                 71.80(6)
_cell_angle_gamma                87.47(6)
_cell_formula_units_Z            2
_cell_length_a                   8.62(1)
_cell_length_b                   10.52(1)
_cell_length_c                   14.17(2)
_cell_measurement_temperature    123.1
_cell_volume                     1174(3)
_exptl_crystal_density_diffrn    1.809
_cod_original_formula_sum        'C27 H14 Br2 F6 N2 '
_cod_database_code               4101042
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Br(1) Br 0.6614(2) 0.3452(1) 0.18624(8) 0.0656(4) Uani 1.00 1 d . . .
Br(2) Br 0.5699(1) 0.8775(1) 0.28738(8) 0.0542(4) Uani 1.00 1 d . . .
F(1) F 0.6459(9) 0.6427(6) 0.4620(5) 0.069(2) Uani 1.00 1 d . . .
F(2) F 0.895(1) 0.6367(6) 0.4148(6) 0.088(3) Uani 1.00 1 d . . .
F(3) F 0.7773(9) 0.5321(5) 0.5618(4) 0.062(2) Uani 1.00 1 d . . .
F(4) F 1.0889(7) 0.4934(5) 0.2425(6) 0.068(2) Uani 1.00 1 d . . .
F(5) F 0.9860(7) 0.5020(5) 0.1255(5) 0.057(1) Uani 1.00 1 d . . .
F(6) F 1.2261(6) 0.5877(6) 0.0904(5) 0.056(1) Uani 1.00 1 d . . .
N(1) N 0.5767(9) 0.6132(8) 0.2404(5) 0.045(2) Uani 1.00 1 d . . .
N(2) N 0.453(1) 0.626(1) 0.2233(8) 0.067(3) Uani 1.00 1 d . . .
C(1) C 0.7327(9) 0.4662(8) 0.3289(5) 0.031(2) Uani 1.00 1 d . . .
C(2) C 0.711(1) 0.3431(8) 0.3072(6) 0.033(2) Uani 1.00 1 d . . .
C(3) C 0.723(1) 0.2233(9) 0.3691(6) 0.042(2) Uani 1.00 1 d . . .
C(4) C 0.7606(9) 0.2082(7) 0.4595(6) 0.031(2) Uani 1.00 1 d . . .
C(5) C 0.7767(9) 0.3259(8) 0.4867(6) 0.032(2) Uani 1.00 1 d . . .
C(6) C 0.7637(9) 0.4491(8) 0.4230(6) 0.031(2) Uani 1.00 1 d . . .
C(7) C 0.8355(9) 0.7106(7) 0.2158(6) 0.030(2) Uani 1.00 1 d . . .
C(8) C 0.7858(9) 0.8375(8) 0.2179(5) 0.032(2) Uani 1.00 1 d . . .
C(9) C 0.897(1) 0.9470(8) 0.1744(6) 0.033(2) Uani 1.00 1 d . . .
C(10) C 1.0593(9) 0.9349(7) 0.1317(5) 0.030(2) Uani 1.00 1 d . . .
C(11) C 1.1138(9) 0.8072(8) 0.1319(6) 0.033(2) Uani 1.00 1 d . . .
C(12) C 1.0003(9) 0.6987(7) 0.1715(6) 0.029(2) Uani 1.00 1 d . . .
C(13) C 0.7160(9) 0.5936(8) 0.2628(6) 0.033(2) Uani 1.00 1 d . . .
C(14) C 0.7802(7) 0.5874(6) 0.4632(4) 0.012(1) Uani 1.00 1 d . . .
C(15) C 0.7786(8) 0.0795(8) 0.5274(5) 0.029(2) Uani 1.00 1 d . . .
C(16) C 0.700(1) -0.0331(8) 0.5285(6) 0.033(2) Uani 1.00 1 d . . .
C(17) C 0.710(1) -0.1540(8) 0.5949(7) 0.042(2) Uani 1.00 1 d . . .
C(18) C 0.806(1) -0.1656(9) 0.6600(6) 0.045(2) Uani 1.00 1 d . . .
C(19) C 0.884(1) -0.0560(9) 0.6583(6) 0.040(2) Uani 1.00 1 d . . .
C(20) C 0.8693(9) 0.0675(8) 0.5937(6) 0.033(2) Uani 1.00 1 d . . .
C(21) C 1.0896(7) 0.5400(8) 0.1598(4) 0.022(1) Uani 1.00 1 d . . .
C(22) C 1.177(1) 1.0496(8) 0.0944(6) 0.037(2) Uani 1.00 1 d . . .
C(23) C 1.129(1) 1.1784(9) 0.0531(6) 0.040(2) Uani 1.00 1 d . . .
C(24) C 1.236(1) 1.2830(9) 0.0220(7) 0.049(2) Uani 1.00 1 d . . .
C(25) C 1.390(1) 1.269(1) 0.0321(7) 0.051(2) Uani 1.00 1 d . . .
C(26) C 1.438(1) 1.1474(9) 0.0702(7) 0.047(2) Uani 1.00 1 d . . .
C(27) C 1.334(1) 1.0332(8) 0.1036(6) 0.038(2) Uani 1.00 1 d . . .
H(1) H 0.7047 0.1482 0.3504 0.050 Uiso 1.00 1 c R . .
H(2) H 0.7964 0.3207 0.5484 0.038 Uiso 1.00 1 c R . .
H(3) H 0.8573 1.0307 0.1747 0.039 Uiso 1.00 1 c R . .
H(4) H 1.2248 0.7941 0.1060 0.039 Uiso 1.00 1 c R . .
H(5) H 0.6401 -0.0273 0.4835 0.040 Uiso 1.00 1 c R . .
H(6) H 0.6524 -0.2277 0.5962 0.051 Uiso 1.00 1 c R . .
H(7) H 0.8154 -0.2469 0.7035 0.054 Uiso 1.00 1 c R . .
H(8) H 0.9483 -0.0627 0.7009 0.048 Uiso 1.00 1 c R . .
H(9) H 0.9213 0.1420 0.5957 0.040 Uiso 1.00 1 c R . .
H(10) H 1.0241 1.1905 0.0475 0.047 Uiso 1.00 1 c R . .
H(11) H 1.2045 1.3663 -0.0069 0.059 Uiso 1.00 1 c R . .
H(12) H 1.4604 1.3428 0.0130 0.061 Uiso 1.00 1 c R . .
H(13) H 1.5432 1.1382 0.0745 0.057 Uiso 1.00 1 c R . .
H(14) H 1.3684 0.9504 0.1307 0.046 Uiso 1.00 1 c R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br(1) C(2) 1.887(9) ? . .
Br(2) C(8) 1.901(7) ? . .
F(1) C(14) 1.275(9) ? . .
F(2) C(14) 1.07(1) ? . .
F(3) C(14) 1.355(8) ? . .
F(4) C(21) 1.14(1) ? . .
F(5) C(21) 1.26(1) ? . .
F(6) C(21) 1.292(7) ? . .
N(1) N(2) 1.16(1) ? . .
N(1) C(13) 1.33(1) ? . .
C(1) C(2) 1.44(1) ? . .
C(1) C(6) 1.40(1) ? . .
C(1) C(13) 1.45(1) ? . .
C(2) C(3) 1.35(1) ? . .
C(3) C(4) 1.39(1) ? . .
C(4) C(5) 1.42(1) ? . .
C(4) C(15) 1.47(1) ? . .
C(5) C(6) 1.39(1) ? . .
C(6) C(14) 1.72(1) ? . .
C(7) C(8) 1.39(1) ? . .
C(7) C(12) 1.38(1) ? . .
C(7) C(13) 1.50(1) ? . .
C(8) C(9) 1.40(1) ? . .
C(9) C(10) 1.36(1) ? . .
C(10) C(11) 1.40(1) ? . .
C(10) C(22) 1.48(1) ? . .
C(11) C(12) 1.41(1) ? . .
C(12) C(21) 1.83(1) ? . .
C(15) C(16) 1.38(1) ? . .
C(15) C(20) 1.38(1) ? . .
C(16) C(17) 1.38(1) ? . .
C(17) C(18) 1.40(2) ? . .
C(18) C(19) 1.35(1) ? . .
C(19) C(20) 1.40(1) ? . .
C(22) C(23) 1.43(1) ? . .
C(22) C(27) 1.39(1) ? . .
C(23) C(24) 1.35(1) ? . .
C(24) C(25) 1.38(2) ? . .
C(25) C(26) 1.35(1) ? . .
C(26) C(27) 1.41(1) ? . .
C(3) H(1) 0.9300 ? . .
C(5) H(2) 0.9300 ? . .
C(9) H(3) 0.9300 ? . .
C(11) H(4) 0.9300 ? . .
C(16) H(5) 0.9299 ? . .
C(17) H(6) 0.9300 ? . .
C(18) H(7) 0.9300 ? . .
C(19) H(8) 0.9299 ? . .
C(20) H(9) 0.9299 ? . .
C(23) H(10) 0.9300 ? . .
C(24) H(11) 0.9301 ? . .
C(25) H(12) 0.9300 ? . .
C(26) H(13) 0.9300 ? . .
C(27) H(14) 0.9301 ? . .
