#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/01/4100197.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_4100197
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0508727
_journal_year                    2005
_chemical_formula_sum            'C27 H19 N2 O'
_chemical_formula_weight         387.44
_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                91.734(4)
_cell_angle_beta                 97.363(4)
_cell_angle_gamma                91.588(4)
_cell_formula_units_Z            4
_cell_length_a                   10.442(2)
_cell_length_b                   10.423(2)
_cell_length_c                   18.967(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2045.4(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.258
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4100197
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
N1 N 0.7338(3) 0.6637(2) 0.43519(14) 0.0455(7) Uani 1 1 d . . .
N2 N 0.7001(3) 0.4572(2) 0.44801(14) 0.0460(7) Uani 1 1 d . . .
O1 O 0.6765(3) 0.7819(2) 0.32122(14) 0.0771(8) Uani 1 1 d . . .
H1B H 0.7060 0.7704 0.3627 0.116 Uiso 1 1 calc R . .
C1 C 0.6840(3) 0.5570(3) 0.40237(17) 0.0429(8) Uani 1 1 d . . .
C2 C 0.6242(3) 0.5547(3) 0.32744(16) 0.0419(8) Uani 1 1 d . . .
C9 C 0.8424(3) 0.7370(3) 0.55309(17) 0.0479(9) Uani 1 1 d . . .
C16 C 0.7985(3) 0.4241(3) 0.57346(17) 0.0445(8) Uani 1 1 d . . .
C15 C 0.7634(3) 0.5069(3) 0.51229(16) 0.0415(8) Uani 1 1 d . . .
C8 C 0.7835(3) 0.6346(3) 0.50314(17) 0.0431(8) Uani 1 1 d . . .
C22 C 0.6617(3) 0.3237(3) 0.43585(17) 0.0447(8) Uani 1 1 d . . .
C3 C 0.6251(3) 0.6694(3) 0.29061(17) 0.0438(8) Uani 1 1 d . . .
C5 C 0.5140(4) 0.5654(3) 0.18559(18) 0.0558(10) Uani 1 1 d . . .
H5A H 0.4768 0.5691 0.1385 0.067 Uiso 1 1 calc R . .
C4 C 0.5716(3) 0.6724(3) 0.22017(18) 0.0506(9) Uani 1 1 d . . .
H4A H 0.5751 0.7486 0.1961 0.061 Uiso 1 1 calc R . .
C7 C 0.5661(4) 0.4476(3) 0.29018(19) 0.0589(10) Uani 1 1 d . . .
H7A H 0.5643 0.3701 0.3131 0.071 Uiso 1 1 calc R . .
C17 C 0.9195(4) 0.3767(4) 0.5868(2) 0.0602(10) Uani 1 1 d . . .
H17A H 0.9800 0.3930 0.5560 0.072 Uiso 1 1 calc R . .
C27 C 0.5427(4) 0.2824(4) 0.4507(2) 0.0637(11) Uani 1 1 d . . .
H27A H 0.4873 0.3400 0.4684 0.076 Uiso 1 1 calc R . .
C6 C 0.5110(4) 0.4520(4) 0.2206(2) 0.0646(11) Uani 1 1 d . . .
H6A H 0.4718 0.3786 0.1972 0.077 Uiso 1 1 calc R . .
C23 C 0.7443(4) 0.2390(4) 0.4108(2) 0.0620(10) Uani 1 1 d . . .
H23A H 0.8256 0.2669 0.4015 0.074 Uiso 1 1 calc R . .
C18 C 0.9523(4) 0.3048(4) 0.6459(2) 0.0715(12) Uani 1 1 d . . .
H18A H 1.0348 0.2725 0.6546 0.086 Uiso 1 1 calc R . .
C19 C 0.8649(5) 0.2808(4) 0.6914(2) 0.0733(12) Uani 1 1 d . . .
H19A H 0.8879 0.2334 0.7315 0.088 Uiso 1 1 calc R . .
C14 C 0.8885(4) 0.7170(4) 0.6231(2) 0.0671(11) Uani 1 1 d . . .
H14A H 0.8841 0.6347 0.6404 0.080 Uiso 1 1 calc R . .
C10 C 0.8524(4) 0.8599(4) 0.5296(2) 0.0783(13) Uani 1 1 d . . .
H10A H 0.8246 0.8765 0.4823 0.094 Uiso 1 1 calc R . .
C21 C 0.7109(4) 0.3977(4) 0.6194(2) 0.0715(12) Uani 1 1 d . . .
H21A H 0.6279 0.4286 0.6107 0.086 Uiso 1 1 calc R . .
C13 C 0.9409(4) 0.8165(4) 0.6681(2) 0.0800(13) Uani 1 1 d . . .
H13A H 0.9721 0.8006 0.7151 0.096 Uiso 1 1 calc R . .
C20 C 0.7445(5) 0.3262(4) 0.6782(2) 0.0841(14) Uani 1 1 d . . .
H20A H 0.6841 0.3088 0.7090 0.101 Uiso 1 1 calc R . .
C25 C 0.5879(5) 0.0703(4) 0.4136(2) 0.0784(14) Uani 1 1 d . . .
H25A H 0.5629 -0.0158 0.4059 0.094 Uiso 1 1 calc R . .
C26 C 0.5057(5) 0.1544(5) 0.4391(2) 0.0805(13) Uani 1 1 d . . .
H26A H 0.4248 0.1255 0.4486 0.097 Uiso 1 1 calc R . .
C11 C 0.9032(5) 0.9588(4) 0.5756(2) 0.0956(16) Uani 1 1 d . . .
H11A H 0.9071 1.0417 0.5590 0.115 Uiso 1 1 calc R . .
C12 C 0.9473(4) 0.9374(4) 0.6442(2) 0.0791(13) Uani 1 1 d . . .
H12A H 0.9816 1.0048 0.6747 0.095 Uiso 1 1 calc R . .
C24 C 0.7055(5) 0.1115(4) 0.3996(2) 0.0764(13) Uani 1 1 d . . .
H24A H 0.7609 0.0534 0.3823 0.092 Uiso 1 1 calc R . .
N12 N 0.1558(2) 0.2245(2) 0.02405(13) 0.0394(6) Uani 1 1 d . . .
N11 N -0.0541(2) 0.2483(2) 0.02211(13) 0.0393(6) Uani 1 1 d . . .
O11 O -0.1861(2) 0.3990(2) -0.05963(13) 0.0639(7) Uani 1 1 d . . .
H11C H -0.1690 0.3507 -0.0267 0.096 Uiso 1 1 calc R . .
C32 C 0.0374(3) 0.3615(3) -0.07148(16) 0.0393(8) Uani 1 1 d . . .
C38 C -0.0124(3) 0.1696(3) 0.07714(16) 0.0375(7) Uani 1 1 d . . .
C31 C 0.0476(3) 0.2799(3) -0.00954(16) 0.0373(7) Uani 1 1 d . . .
C45 C 0.1167(3) 0.1546(3) 0.07923(16) 0.0382(8) Uani 1 1 d . . .
C39 C -0.1027(3) 0.1191(3) 0.12380(16) 0.0385(8) Uani 1 1 d . . .
C52 C 0.2876(3) 0.2302(3) 0.00919(16) 0.0352(7) Uani 1 1 d . . .
C57 C 0.3673(3) 0.3321(3) 0.03498(18) 0.0471(8) Uani 1 1 d . . .
H57A H 0.3360 0.3990 0.0608 0.057 Uiso 1 1 calc R . .
C33 C -0.0803(3) 0.4181(3) -0.09283(17) 0.0440(8) Uani 1 1 d . . .
C46 C 0.2094(3) 0.0877(3) 0.13046(16) 0.0388(8) Uani 1 1 d . . .
C37 C 0.1377(3) 0.3868(3) -0.11155(18) 0.0543(9) Uani 1 1 d . . .
H37A H 0.2168 0.3492 -0.0992 0.065 Uiso 1 1 calc R . .
C44 C -0.0841(3) 0.0035(3) 0.15752(18) 0.0502(9) Uani 1 1 d . . .
H44A H -0.0119 -0.0437 0.1512 0.060 Uiso 1 1 calc R . .
C53 C 0.3337(3) 0.1313(3) -0.02878(17) 0.0448(8) Uani 1 1 d . . .
H53A H 0.2796 0.0614 -0.0453 0.054 Uiso 1 1 calc R . .
C34 C -0.0940(4) 0.4975(3) -0.15073(19) 0.0574(10) Uani 1 1 d . . .
H34A H -0.1727 0.5349 -0.1644 0.069 Uiso 1 1 calc R . .
C47 C 0.2340(3) -0.0404(3) 0.12090(18) 0.0513(9) Uani 1 1 d . . .
H47A H 0.1965 -0.0854 0.0800 0.062 Uiso 1 1 calc R . .
C54 C 0.4594(3) 0.1356(3) -0.04230(18) 0.0501(9) Uani 1 1 d . . .
H54A H 0.4903 0.0696 -0.0690 0.060 Uiso 1 1 calc R . .
C43 C -0.1709(4) -0.0426(4) 0.20017(18) 0.0553(10) Uani 1 1 d . . .
H43A H -0.1568 -0.1202 0.2224 0.066 Uiso 1 1 calc R . .
C56 C 0.4948(3) 0.3346(4) 0.0222(2) 0.0559(10) Uani 1 1 d . . .
H56A H 0.5500 0.4029 0.0400 0.067 Uiso 1 1 calc R . .
C40 C -0.2111(4) 0.1854(3) 0.13395(19) 0.0554(10) Uani 1 1 d . . .
H40A H -0.2258 0.2632 0.1120 0.067 Uiso 1 1 calc R . .
C35 C 0.0074(4) 0.5209(3) -0.18757(19) 0.0601(10) Uani 1 1 d . . .
H35A H -0.0023 0.5749 -0.2259 0.072 Uiso 1 1 calc R . .
C55 C 0.5396(3) 0.2369(4) -0.01657(19) 0.0528(9) Uani 1 1 d . . .
H55A H 0.6251 0.2393 -0.0255 0.063 Uiso 1 1 calc R . .
C49 C 0.3703(4) -0.0371(4) 0.2313(2) 0.0620(11) Uani 1 1 d . . .
H49A H 0.4239 -0.0794 0.2655 0.074 Uiso 1 1 calc R . .
C48 C 0.3139(3) -0.1023(4) 0.1717(2) 0.0571(10) Uani 1 1 d . . .
H48A H 0.3293 -0.1890 0.1651 0.069 Uiso 1 1 calc R . .
C42 C -0.2781(4) 0.0252(4) 0.2101(2) 0.0621(11) Uani 1 1 d . . .
H42A H -0.3361 -0.0053 0.2395 0.074 Uiso 1 1 calc R . .
C51 C 0.2668(4) 0.1524(3) 0.1907(2) 0.0619(11) Uani 1 1 d . . .
H51A H 0.2510 0.2389 0.1978 0.074 Uiso 1 1 calc R . .
C41 C -0.2987(4) 0.1382(4) 0.1763(2) 0.0686(11) Uani 1 1 d . . .
H41A H -0.3723 0.1837 0.1819 0.082 Uiso 1 1 calc R . .
C36 C 0.1235(4) 0.4655(4) -0.16866(19) 0.0623(10) Uani 1 1 d . . .
H36A H 0.1923 0.4810 -0.1942 0.075 Uiso 1 1 calc R . .
C50 C 0.3483(4) 0.0900(4) 0.2411(2) 0.0757(13) Uani 1 1 d . . .
H50A H 0.3880 0.1348 0.2816 0.091 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 C1 1.318(4) . ?
N1 C8 1.372(4) . ?
N2 C1 1.374(4) . ?
N2 C15 1.389(4) . ?
N2 C22 1.440(4) . ?
O1 C3 1.358(4) . ?
C1 C2 1.476(4) . ?
C2 C7 1.386(5) . ?
C2 C3 1.403(4) . ?
C9 C10 1.375(5) . ?
C9 C14 1.378(5) . ?
C9 C8 1.473(5) . ?
C16 C17 1.366(5) . ?
C16 C21 1.370(5) . ?
C16 C15 1.482(4) . ?
C15 C8 1.361(4) . ?
C22 C23 1.368(5) . ?
C22 C27 1.370(5) . ?
C3 C4 1.382(4) . ?
C5 C4 1.361(5) . ?
C5 C6 1.375(5) . ?
C7 C6 1.373(5) . ?
C17 C18 1.379(5) . ?
C27 C26 1.382(6) . ?
C23 C24 1.380(5) . ?
C18 C19 1.357(5) . ?
C19 C20 1.352(6) . ?
C14 C13 1.377(5) . ?
C10 C11 1.378(5) . ?
C21 C20 1.373(5) . ?
C13 C12 1.354(5) . ?
C25 C24 1.350(6) . ?
C25 C26 1.364(6) . ?
C11 C12 1.352(5) . ?
N12 C31 1.375(4) . ?
N12 C45 1.390(4) . ?
N12 C52 1.439(4) . ?
N11 C31 1.324(4) . ?
N11 C38 1.381(4) . ?
O11 C33 1.353(4) . ?
C32 C37 1.394(4) . ?
C32 C33 1.396(4) . ?
C32 C31 1.466(4) . ?
C38 C45 1.357(4) . ?
C38 C39 1.471(4) . ?
C45 C46 1.485(4) . ?
C39 C40 1.374(4) . ?
C39 C44 1.389(4) . ?
C52 C57 1.370(4) . ?
C52 C53 1.373(4) . ?
C57 C56 1.383(5) . ?
C33 C34 1.390(4) . ?
C46 C51 1.369(5) . ?
C46 C47 1.378(4) . ?
C37 C36 1.374(4) . ?
C44 C43 1.376(5) . ?
C53 C54 1.370(4) . ?
C34 C35 1.362(5) . ?
C47 C48 1.379(4) . ?
C54 C55 1.367(5) . ?
C43 C42 1.370(5) . ?
C56 C55 1.366(5) . ?
C40 C41 1.384(5) . ?
C35 C36 1.368(5) . ?
C49 C48 1.360(5) . ?
C49 C50 1.362(5) . ?
C42 C41 1.367(5) . ?
C51 C50 1.388(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659887
