#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/01/4100198.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_4100198
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0508727
_journal_year                    2005
_chemical_formula_sum            'C30 H24 N2 O3'
_chemical_formula_weight         460.51
_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                91.335(3)
_cell_angle_beta                 98.148(3)
_cell_angle_gamma                91.295(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7716(15)
_cell_length_b                   10.2228(16)
_cell_length_c                   12.723(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1257.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.216
_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               4100198
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 0.3330(2) 0.6606(2) 0.00222(17) 0.0572(6) Uani 1 1 d . . .
N2 N 0.2475(2) 0.45941(19) 0.00403(15) 0.0526(5) Uani 1 1 d . . .
C1 C 0.2864(3) 0.5574(3) -0.05820(19) 0.0539(7) Uani 1 1 d . . .
O2 O -0.0278(2) 0.0130(2) -0.32034(16) 0.0793(6) Uani 1 1 d . . .
O1 O 0.3822(2) 0.77647(19) -0.16270(17) 0.0809(6) Uani 1 1 d . . .
C2 C 0.2843(3) 0.5560(3) -0.1742(2) 0.0558(7) Uani 1 1 d . . .
C25 C 0.1153(3) 0.0771(3) -0.10226(19) 0.0555(7) Uani 1 1 d . . .
C27 C 0.2974(3) 0.2356(3) -0.0441(2) 0.0632(7) Uani 1 1 d . . .
H27A H 0.3912 0.2574 -0.0301 0.076 Uiso 1 1 calc R . .
C26 C 0.2543(3) 0.1110(3) -0.0803(2) 0.0652(7) Uani 1 1 d . . .
H26A H 0.3199 0.0490 -0.0900 0.078 Uiso 1 1 calc R . .
C23 C 0.0625(3) 0.2951(3) -0.04713(18) 0.0567(7) Uani 1 1 d . . .
H23A H -0.0027 0.3564 -0.0349 0.068 Uiso 1 1 calc R . .
C16 C 0.2352(3) 0.4293(3) 0.19839(19) 0.0527(6) Uani 1 1 d . . .
C22 C 0.2007(3) 0.3276(2) -0.02865(18) 0.0501(6) Uani 1 1 d . . .
C24 C 0.0209(3) 0.1697(3) -0.0843(2) 0.0613(7) Uani 1 1 d . . .
H24A H -0.0730 0.1479 -0.0974 0.074 Uiso 1 1 calc R . .
C15 C 0.2714(2) 0.5054(2) 0.10940(18) 0.0525(7) Uani 1 1 d . . .
C3 C 0.3338(3) 0.6679(3) -0.2208(2) 0.0638(7) Uani 1 1 d . . .
C9 C 0.3810(3) 0.7241(3) 0.1925(2) 0.0582(7) Uani 1 1 d . . .
C8 C 0.3251(3) 0.6301(2) 0.1060(2) 0.0541(7) Uani 1 1 d . . .
C7 C 0.2367(3) 0.4508(3) -0.2431(2) 0.0698(8) Uani 1 1 d . . .
H7A H 0.2022 0.3758 -0.2150 0.084 Uiso 1 1 calc R . .
C17 C 0.1395(3) 0.4771(3) 0.2591(2) 0.0676(8) Uani 1 1 d . . .
H17A H 0.0952 0.5547 0.2409 0.081 Uiso 1 1 calc R . .
C19 C 0.1733(3) 0.2968(3) 0.3748(2) 0.0739(9) Uani 1 1 d . . .
H19A H 0.1537 0.2531 0.4344 0.089 Uiso 1 1 calc R . .
C28 C 0.0716(3) -0.0571(3) -0.1501(2) 0.0700(8) Uani 1 1 d . . .
H28A H 0.1305 -0.1224 -0.1144 0.084 Uiso 1 1 calc R . .
H28B H -0.0228 -0.0770 -0.1392 0.084 Uiso 1 1 calc R . .
C21 C 0.2975(3) 0.3137(3) 0.2275(2) 0.0690(8) Uani 1 1 d . . .
H21A H 0.3617 0.2793 0.1877 0.083 Uiso 1 1 calc R . .
C29 C 0.0812(3) -0.0637(3) -0.2671(2) 0.0724(8) Uani 1 1 d . . .
H29A H 0.1704 -0.0292 -0.2801 0.087 Uiso 1 1 calc R . .
H29B H 0.0712 -0.1538 -0.2933 0.087 Uiso 1 1 calc R . .
C6 C 0.2390(3) 0.4542(3) -0.3512(2) 0.0748(8) Uani 1 1 d . . .
H6A H 0.2068 0.3826 -0.3950 0.090 Uiso 1 1 calc R . .
C30 C 0.0006(4) 0.1039(3) -0.3854(3) 0.0832(9) Uani 1 1 d . . .
C10 C 0.3927(3) 0.8558(3) 0.1724(2) 0.0745(9) Uani 1 1 d . . .
H10A H 0.3575 0.8857 0.1057 0.089 Uiso 1 1 calc R . .
C14 C 0.4313(3) 0.6829(3) 0.2930(2) 0.0735(8) Uani 1 1 d . . .
H14A H 0.4239 0.5948 0.3086 0.088 Uiso 1 1 calc R . .
C4 C 0.3354(3) 0.6701(3) -0.3292(2) 0.0808(9) Uani 1 1 d . . .
H4A H 0.3684 0.7447 -0.3589 0.097 Uiso 1 1 calc R . .
C20 C 0.2660(4) 0.2480(3) 0.3149(2) 0.0819(9) Uani 1 1 d . . .
H20A H 0.3086 0.1696 0.3330 0.098 Uiso 1 1 calc R . .
C18 C 0.1095(3) 0.4106(3) 0.3465(2) 0.0779(9) Uani 1 1 d . . .
H18A H 0.0449 0.4436 0.3865 0.093 Uiso 1 1 calc R . .
C5 C 0.2897(3) 0.5650(4) -0.3931(2) 0.0806(9) Uani 1 1 d . . .
H5A H 0.2928 0.5681 -0.4658 0.097 Uiso 1 1 calc R . .
C12 C 0.5035(4) 0.9017(4) 0.3482(3) 0.1002(12) Uani 1 1 d . . .
H12A H 0.5438 0.9612 0.4005 0.120 Uiso 1 1 calc R . .
C13 C 0.4930(3) 0.7715(4) 0.3710(3) 0.0922(10) Uani 1 1 d . . .
H13A H 0.5269 0.7428 0.4383 0.111 Uiso 1 1 calc R . .
O3 O 0.1137(3) 0.1205(3) -0.4076(3) 0.1506(12) Uani 1 1 d . . .
C11 C 0.4554(4) 0.9442(3) 0.2492(3) 0.0951(11) Uani 1 1 d . . .
H11A H 0.4648 1.0321 0.2336 0.114 Uiso 1 1 calc R . .
C31 C -0.1222(4) 0.1763(4) -0.4294(3) 0.1209(14) Uani 1 1 d . . .
H31A H -0.0956 0.2427 -0.4752 0.181 Uiso 1 1 calc R . .
H31B H -0.1623 0.2164 -0.3724 0.181 Uiso 1 1 calc R . .
H31C H -0.1887 0.1169 -0.4692 0.181 Uiso 1 1 calc R . .
H1 H 0.368(3) 0.759(3) -0.081(3) 0.128(13) Uiso 1 1 d . . .
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 1.324(3) . ?
N1 C8 1.376(3) . ?
N2 C1 1.371(3) . ?
N2 C15 1.397(3) . ?
N2 C22 1.446(3) . ?
C1 C2 1.473(3) . ?
O2 C30 1.309(4) . ?
O2 C29 1.438(3) . ?
O1 C3 1.357(3) . ?
C2 C7 1.400(3) . ?
C2 C3 1.408(3) . ?
C25 C24 1.374(4) . ?
C25 C26 1.383(4) . ?
C25 C28 1.515(3) . ?
C27 C22 1.378(4) . ?
C27 C26 1.380(3) . ?
C23 C22 1.369(3) . ?
C23 C24 1.388(3) . ?
C16 C21 1.376(4) . ?
C16 C17 1.385(4) . ?
C16 C15 1.468(3) . ?
C15 C8 1.371(3) . ?
C3 C4 1.382(4) . ?
C9 C14 1.382(4) . ?
C9 C10 1.382(4) . ?
C9 C8 1.480(3) . ?
C7 C6 1.380(4) . ?
C17 C18 1.380(4) . ?
C19 C20 1.359(4) . ?
C19 C18 1.364(4) . ?
C28 C29 1.505(4) . ?
C21 C20 1.380(4) . ?
C6 C5 1.375(4) . ?
C30 O3 1.189(4) . ?
C30 C31 1.473(5) . ?
C10 C11 1.383(4) . ?
C14 C13 1.391(4) . ?
C4 C5 1.360(4) . ?
C12 C11 1.364(5) . ?
C12 C13 1.373(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659888
