#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/03/4100361.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_4100361
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053161h
_journal_year                    2005
_chemical_formula_moiety         'C37 H26 N2 '
_chemical_formula_sum            'C37 H26 N2'
_chemical_formula_weight         498.63
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.157(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.057(2)
_cell_length_b                   19.794(3)
_cell_length_c                   14.905(3)
_cell_measurement_temperature    113.1
_cell_volume                     2590.8(7)
_exptl_crystal_density_diffrn    1.278
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C37 H26 N2 '
_cod_database_code               4100361
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+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
N(1) N 0.4115(2) -0.01477(11) 0.6482(2) 0.0287(6) Uani 1.00 1 d . . .
N(2) N 0.4000(2) 0.10209(11) 0.8344(2) 0.0275(6) Uani 1.00 1 d . . .
C(1) C 0.6337(3) 0.15607(12) 0.5542(2) 0.0236(6) Uani 1.00 1 d . . .
C(2) C 0.6738(3) 0.14884(13) 0.4713(2) 0.0306(7) Uani 1.00 1 d . . .
C(3) C 0.7466(3) 0.2005(1) 0.4339(2) 0.0326(7) Uani 1.00 1 d . . .
C(4) C 0.7802(3) 0.25930(13) 0.4811(2) 0.0284(7) Uani 1.00 1 d . . .
C(5) C 0.7408(3) 0.27010(12) 0.5659(2) 0.0233(6) Uani 1.00 1 d . . .
C(6) C 0.7758(3) 0.33291(12) 0.6113(2) 0.0265(7) Uani 1.00 1 d . . .
C(7) C 0.7397(3) 0.34551(13) 0.6930(2) 0.0307(7) Uani 1.00 1 d . . .
C(8) C 0.6671(3) 0.29544(13) 0.7327(2) 0.0281(7) Uani 1.00 1 d . . .
C(9) C 0.6305(3) 0.23291(12) 0.6925(2) 0.0223(6) Uani 1.00 1 d . . .
C(10) C 0.6667(3) 0.21839(12) 0.6054(2) 0.0207(6) Uani 1.00 1 d . . .
C(11) C 0.5581(3) 0.09587(12) 0.5844(2) 0.0242(6) Uani 1.00 1 d . . .
C(12) C 0.6440(3) 0.04555(12) 0.6411(2) 0.0245(7) Uani 1.00 1 d . . .
C(13) C 0.8059(3) 0.04812(13) 0.6726(2) 0.0291(7) Uani 1.00 1 d . . .
C(14) C 0.8830(3) -0.0008(1) 0.7300(2) 0.0332(8) Uani 1.00 1 d . . .
C(15) C 0.8042(3) -0.0547(1) 0.7597(2) 0.0350(8) Uani 1.00 1 d . . .
C(16) C 0.6499(3) -0.05890(13) 0.7319(2) 0.0315(7) Uani 1.00 1 d . . .
C(17) C 0.5647(3) -0.00859(12) 0.6726(2) 0.0250(7) Uani 1.00 1 d . . .
C(18) C 0.3306(3) 0.03217(13) 0.5918(2) 0.0256(7) Uani 1.00 1 d . . .
C(19) C 0.1690(3) 0.0250(2) 0.5652(2) 0.0327(8) Uani 1.00 1 d . . .
C(20) C 0.0813(3) 0.0720(2) 0.5111(2) 0.0374(8) Uani 1.00 1 d . . .
C(21) C 0.1481(3) 0.1289(2) 0.4787(2) 0.0371(8) Uani 1.00 1 d . . .
C(22) C 0.3014(3) 0.1371(1) 0.5004(2) 0.0313(7) Uani 1.00 1 d . . .
C(23) C 0.3987(3) 0.08892(13) 0.5567(2) 0.0251(7) Uani 1.00 1 d . . .
C(24) C 0.5509(3) 0.18363(13) 0.7416(2) 0.0241(6) Uani 1.00 1 d . . .
C(25) C 0.6327(3) 0.16308(12) 0.8380(2) 0.0228(6) Uani 1.00 1 d . . .
C(26) C 0.7832(3) 0.1777(2) 0.8812(2) 0.0331(7) Uani 1.00 1 d . . .
C(27) C 0.8534(3) 0.1491(2) 0.9662(2) 0.0453(9) Uani 1.00 1 d . . .
C(28) C 0.7726(3) 0.1053(2) 1.0086(2) 0.0438(9) Uani 1.00 1 d . . .
C(29) C 0.6220(3) 0.0897(2) 0.9668(2) 0.0408(9) Uani 1.00 1 d . . .
C(30) C 0.5503(3) 0.11820(13) 0.8820(2) 0.0252(7) Uani 1.00 1 d . . .
C(31) C 0.3118(3) 0.15287(12) 0.7814(2) 0.0221(6) Uani 1.00 1 d . . .
C(32) C 0.1550(3) 0.1584(1) 0.7707(2) 0.0294(7) Uani 1.00 1 d . . .
C(33) C 0.0746(3) 0.2096(2) 0.7172(2) 0.0333(8) Uani 1.00 1 d . . .
C(34) C 0.1480(3) 0.2563(1) 0.6738(2) 0.0311(7) Uani 1.00 1 d . . .
C(35) C 0.3043(3) 0.25116(13) 0.6843(2) 0.0266(7) Uani 1.00 1 d . . .
C(36) C 0.3864(3) 0.19970(12) 0.7368(2) 0.0214(6) Uani 1.00 1 d . . .
C(37) C 0.3240(4) 0.0455(2) 0.8663(2) 0.0420(9) Uani 1.00 1 d . . .
H(1) H 0.539(3) 0.141(2) 0.708(2) 0.040(8) Uiso 1.00 1 c . . .
H(2) H 0.6502 0.1077 0.4382 0.037 Uiso 1.00 1 c R . .
H(3) H 0.7723 0.1943 0.3764 0.040 Uiso 1.00 1 c R . .
H(4) H 0.8318 0.2941 0.4571 0.035 Uiso 1.00 1 c R . .
H(5) H 0.8265 0.3666 0.5847 0.032 Uiso 1.00 1 c R . .
H(6) H 0.7629 0.3881 0.7224 0.037 Uiso 1.00 1 c R . .
H(7) H 0.6414 0.3046 0.7896 0.034 Uiso 1.00 1 c R . .
H(8) H 0.8600 0.0843 0.6536 0.034 Uiso 1.00 1 c R . .
H(9) H 0.9908 0.0017 0.7508 0.038 Uiso 1.00 1 c R . .
H(10) H 0.8593 -0.0891 0.7983 0.040 Uiso 1.00 1 c R . .
H(11) H 0.5978 -0.0952 0.7525 0.038 Uiso 1.00 1 c R . .
H(12) H 0.1232 -0.0137 0.5848 0.040 Uiso 1.00 1 c R . .
H(13) H -0.0262 0.0669 0.4949 0.045 Uiso 1.00 1 c R . .
H(14) H 0.0857 0.1626 0.4428 0.044 Uiso 1.00 1 c R . .
H(15) H 0.3459 0.1743 0.4765 0.037 Uiso 1.00 1 c R . .
H(16) H 0.8393 0.2075 0.8521 0.039 Uiso 1.00 1 c R . .
H(17) H 0.9563 0.1600 0.9949 0.051 Uiso 1.00 1 c R . .
H(18) H 0.8202 0.0858 1.0667 0.050 Uiso 1.00 1 c R . .
H(19) H 0.5671 0.0591 0.9955 0.048 Uiso 1.00 1 c R . .
H(20) H 0.1043 0.1273 0.8015 0.036 Uiso 1.00 1 c R . .
H(21) H -0.0322 0.2131 0.7103 0.040 Uiso 1.00 1 c R . .
H(22) H 0.0918 0.2912 0.6371 0.036 Uiso 1.00 1 c R . .
H(23) H 0.3558 0.2831 0.6553 0.032 Uiso 1.00 1 c R . .
H(25) H 0.2457 0.0293 0.8164 0.050 Uiso 1.00 1 c R . .
H(26) H 0.3954 0.0104 0.8879 0.050 Uiso 1.00 1 c R . .
H(24) H 0.2809 0.0600 0.9151 0.050 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
N(1) C(17) 1.352(3) ? . .
N(1) C(18) 1.344(3) ? . .
N(2) C(30) 1.410(3) ? . .
N(2) C(31) 1.401(3) ? . .
N(2) C(37) 1.454(4) ? . .
C(1) C(2) 1.378(4) ? . .
C(1) C(10) 1.443(3) ? . .
C(1) C(11) 1.497(4) ? . .
C(2) C(3) 1.403(4) ? . .
C(3) C(4) 1.356(4) ? . .
C(4) C(5) 1.411(4) ? . .
C(5) C(6) 1.414(3) ? . .
C(5) C(10) 1.427(4) ? . .
C(6) C(7) 1.359(4) ? . .
C(7) C(8) 1.398(4) ? . .
C(8) C(9) 1.380(3) ? . .
C(9) C(10) 1.443(4) ? . .
C(9) C(24) 1.505(4) ? . .
C(11) C(12) 1.410(3) ? . .
C(11) C(23) 1.408(3) ? . .
C(12) C(13) 1.427(3) ? . .
C(12) C(17) 1.431(4) ? . .
C(13) C(14) 1.365(4) ? . .
C(14) C(15) 1.415(4) ? . .
C(15) C(16) 1.360(4) ? . .
C(16) C(17) 1.426(3) ? . .
C(18) C(19) 1.426(4) ? . .
C(18) C(23) 1.440(4) ? . .
C(19) C(20) 1.354(4) ? . .
C(20) C(21) 1.418(4) ? . .
C(21) C(22) 1.356(4) ? . .
C(22) C(23) 1.424(3) ? . .
C(24) C(25) 1.504(3) ? . .
C(24) C(36) 1.508(4) ? . .
C(25) C(26) 1.388(3) ? . .
C(25) C(30) 1.420(4) ? . .
C(26) C(27) 1.391(4) ? . .
C(27) C(28) 1.383(5) ? . .
C(28) C(29) 1.388(4) ? . .
C(29) C(30) 1.391(4) ? . .
C(31) C(32) 1.394(3) ? . .
C(31) C(36) 1.406(4) ? . .
C(32) C(33) 1.381(4) ? . .
C(33) C(34) 1.387(4) ? . .
C(34) C(35) 1.389(4) ? . .
C(35) C(36) 1.385(3) ? . .
C(2) H(2) 0.9499 ? . .
C(3) H(3) 0.9500 ? . .
C(4) H(4) 0.9500 ? . .
C(6) H(5) 0.9501 ? . .
C(7) H(6) 0.9500 ? . .
C(8) H(7) 0.9500 ? . .
C(13) H(8) 0.9500 ? . .
C(14) H(9) 0.9500 ? . .
C(15) H(10) 0.9500 ? . .
C(16) H(11) 0.9501 ? . .
C(19) H(12) 0.9500 ? . .
C(20) H(13) 0.9500 ? . .
C(21) H(14) 0.9501 ? . .
C(22) H(15) 0.9499 ? . .
C(24) H(1) 0.97(3) ? . .
C(26) H(16) 0.9500 ? . .
C(27) H(17) 0.9500 ? . .
C(28) H(18) 0.9500 ? . .
C(29) H(19) 0.9501 ? . .
C(32) H(20) 0.9500 ? . .
C(33) H(21) 0.9500 ? . .
C(34) H(22) 0.9500 ? . .
C(35) H(23) 0.9499 ? . .
C(37) H(25) 0.9500 ? . .
C(37) H(26) 0.9501 ? . .
C(37) H(24) 0.9501 ? . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659903
