#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/08/4100858.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_4100858
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C21 H17 N3'
_chemical_formula_weight         311.38
_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                 117.3070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8358(7)
_cell_length_b                   18.6733(13)
_cell_length_c                   10.1820(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1661.7(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.245
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100858
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
N1 N 0.53639(10) 0.17381(4) 0.31677(9) 0.02134(19) Uani 1 1 d . . .
N2 N 0.38966(10) 0.17049(5) 0.29024(10) 0.0246(2) Uani 1 1 d . . .
N3 N 0.30925(10) 0.15061(5) 0.15270(10) 0.0239(2) Uani 1 1 d . . .
C4 C 0.40410(11) 0.14053(5) 0.08972(11) 0.0209(2) Uani 1 1 d . . .
C5 C 0.55228(11) 0.15507(5) 0.19557(11) 0.0202(2) Uani 1 1 d . . .
C10 C 0.65358(12) 0.19391(6) 0.46382(11) 0.0247(2) Uani 1 1 d . . .
H10A H 0.6189 0.2369 0.4969 0.030 Uiso 1 1 calc R . .
H10B H 0.7485 0.2067 0.4582 0.030 Uiso 1 1 calc R . .
C11 C 0.68915(11) 0.13512(5) 0.57712(11) 0.0216(2) Uani 1 1 d . . .
C12 C 0.66621(11) 0.06315(6) 0.53850(12) 0.0237(2) Uani 1 1 d . . .
H12A H 0.6245 0.0496 0.4375 0.028 Uiso 1 1 calc R . .
C13 C 0.70397(12) 0.01084(6) 0.64671(12) 0.0266(2) Uani 1 1 d . . .
H13A H 0.6874 -0.0382 0.6193 0.032 Uiso 1 1 calc R . .
C14 C 0.76568(12) 0.02996(6) 0.79417(12) 0.0291(2) Uani 1 1 d . . .
H14A H 0.7919 -0.0058 0.8682 0.035 Uiso 1 1 calc R . .
C15 C 0.78903(12) 0.10182(7) 0.83312(12) 0.0302(3) Uani 1 1 d . . .
H15A H 0.8316 0.1152 0.9342 0.036 Uiso 1 1 calc R . .
C16 C 0.75057(12) 0.15409(6) 0.72532(12) 0.0256(2) Uani 1 1 d . . .
H16A H 0.7663 0.2032 0.7529 0.031 Uiso 1 1 calc R . .
C21 C 0.34035(11) 0.12081(5) -0.06726(11) 0.0216(2) Uani 1 1 d . . .
C22 C 0.18152(12) 0.11536(6) -0.15251(12) 0.0256(2) Uani 1 1 d . . .
H22A H 0.1167 0.1224 -0.1074 0.031 Uiso 1 1 calc R . .
C23 C 0.11809(12) 0.09979(6) -0.30161(13) 0.0290(2) Uani 1 1 d . . .
H23A H 0.0101 0.0963 -0.3583 0.035 Uiso 1 1 calc R . .
C24 C 0.21110(13) 0.08923(6) -0.36906(12) 0.0290(2) Uani 1 1 d . . .
H24A H 0.1672 0.0789 -0.4717 0.035 Uiso 1 1 calc R . .
C25 C 0.36865(12) 0.09382(6) -0.28541(12) 0.0261(2) Uani 1 1 d . . .
H25A H 0.4329 0.0862 -0.3309 0.031 Uiso 1 1 calc R . .
C26 C 0.43285(12) 0.10943(5) -0.13602(11) 0.0236(2) Uani 1 1 d . . .
H26A H 0.5409 0.1124 -0.0798 0.028 Uiso 1 1 calc R . .
C31 C 0.70446(11) 0.15253(5) 0.19982(11) 0.0219(2) Uani 1 1 d . . .
C32 C 0.77841(14) 0.21499(6) 0.19435(15) 0.0350(3) Uani 1 1 d . . .
H32A H 0.7285 0.2599 0.1816 0.042 Uiso 1 1 calc R . .
C33 C 0.92488(15) 0.21194(7) 0.20749(16) 0.0401(3) Uani 1 1 d . . .
H33A H 0.9751 0.2549 0.2044 0.048 Uiso 1 1 calc R . .
C34 C 0.99828(13) 0.14729(7) 0.22490(13) 0.0329(3) Uani 1 1 d . . .
H34A H 1.0988 0.1456 0.2341 0.039 Uiso 1 1 calc R . .
C35 C 0.92501(12) 0.08494(6) 0.22892(12) 0.0297(3) Uani 1 1 d . . .
H35A H 0.9752 0.0402 0.2403 0.036 Uiso 1 1 calc R . .
C36 C 0.77886(12) 0.08718(6) 0.21645(12) 0.0257(2) Uani 1 1 d . . .
H36A H 0.7292 0.0440 0.2192 0.031 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
N1 N2 1.3423(12) . ?
N1 C5 1.3589(13) . ?
N1 C10 1.4587(13) . ?
N2 N3 1.3070(13) . ?
N3 C4 1.3660(13) . ?
C4 C5 1.3850(14) . ?
C4 C21 1.4710(14) . ?
C5 C31 1.4782(14) . ?
C10 C11 1.5126(14) . ?
C11 C12 1.3894(15) . ?
C11 C16 1.3896(15) . ?
C12 C13 1.3894(15) . ?
C13 C14 1.3835(16) . ?
C14 C15 1.3882(17) . ?
C15 C16 1.3855(16) . ?
C21 C26 1.3955(14) . ?
C21 C22 1.4000(14) . ?
C22 C23 1.3819(16) . ?
C23 C24 1.3869(16) . ?
C24 C25 1.3868(15) . ?
C25 C26 1.3842(15) . ?
C31 C32 1.3892(15) . ?
C31 C36 1.3927(15) . ?
C32 C33 1.3855(17) . ?
C33 C34 1.3757(18) . ?
C34 C35 1.3797(17) . ?
C35 C36 1.3845(15) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 249630
