data_2005687
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_journal_page_first 	2800
_journal_page_last 	2802
_publ_section_title 	
;
The Photoproduct Derived from 9-Cyanodibenzobarrelene
;
_chemical_formula_moiety 	'C31 H19 N1 O2'
_chemical_formula_sum 	'C31 H19 N1 O2'
_chemical_formula_weight 	437.47
_symmetry_cell_setting 	monoclinic
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'
_symmetry_space_group_name_H-M 	'P 21/n'
_cell_length_a 	9.078(2)
_cell_length_b 	14.909(3)
_cell_length_c 	16.576(3)
_cell_angle_alpha 	90.
_cell_angle_beta 	91.73(3)
_cell_angle_gamma 	90.
_cell_volume 	2242.4(8)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.296
_cell_measurement_temperature 	298(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O1 1 0.0850(2) 0.94300(10) 0.07783(9) 0.0637(4)
 O2 1 0.3348(2) 0.78629(10) 0.11312(10) 0.0682(5)
 N 1 -0.0374(2) 0.7790(2) 0.20924(12) 0.0756(6)
 C1 1 0.2382(2) 0.58254(13) -0.05034(12) 0.0481(5)
 H1a 1 0.2733(2) 0.55153(13) -0.00503(12) 0.058
 C2 1 0.2590(2) 0.54931(15) -0.12697(13) 0.0566(6)
 H2a 1 0.3109(2) 0.49606(15) -0.13294(13) 0.068
 C3 1 0.2049(3) 0.5930(2) -0.19460(13) 0.0598(6)
 H3a 1 0.2226(3) 0.5701(2) -0.24557(13) 0.072
 C4 1 0.1237(2) 0.67161(15) -0.18692(12) 0.0542(6)
 H4a 1 0.0827(2) 0.69992(15) -0.23227(12) 0.065
 C4a 1 0.1050(2) 0.70678(13) -0.11104(11) 0.0427(5)
 C4b 1 0.0157(2) 0.78803(13) -0.08573(11) 0.0437(5)
 H4ba 1 0.0177(2) 0.83847(13) -0.12359(11) 0.052
 C4c 1 -0.1375(2) 0.75190(12) -0.07033(11) 0.0443(5)
 C5 1 -0.2544(2) 0.73652(14) -0.12426(13) 0.0548(6)
 H5a 1 -0.2491(2) 0.75376(14) -0.17800(13) 0.066
 C6 1 -0.3797(2) 0.6949(2) -0.09635(14) 0.0615(6)
 H6a 1 -0.4599(2) 0.6852(2) -0.13152(14) 0.074
 C7 1 -0.3866(2) 0.6677(2) -0.01713(15) 0.0614(6)
 H7a 1 -0.4708(2) 0.6387(2) 0.00013(15) 0.074
 C8 1 -0.2706(2) 0.68272(14) 0.03716(13) 0.0522(5)
 H8a 1 -0.2760(2) 0.66472(14) 0.09071(13) 0.063
 C8a 1 -0.1466(2) 0.72518(12) 0.00971(11) 0.0426(5)
 C8b 1 -0.0126(2) 0.75429(12) 0.05621(11) 0.0417(5)
 C8c 1 0.0803(2) 0.80965(12) 0.00045(11) 0.0416(5)
 C8d 1 0.1470(2) 0.72218(12) 0.02983(11) 0.0399(4)
 C8e 1 0.1637(2) 0.66325(12) -0.04245(11) 0.0403(5)
 C9 1 -0.0256(2) 0.77227(14) 0.14103(13) 0.0503(5)
 C10 1 0.1362(2) 0.90259(13) 0.02140(12) 0.0454(5)
 C11 1 0.2483(2) 0.94290(13) -0.03103(12) 0.0458(5)
 C12 1 0.2790(2) 1.03365(14) -0.02334(13) 0.0545(5)
 H12a 1 0.2262(2) 1.06842(14) 0.01232(13) 0.065
 C13 1 0.3872(3) 1.07272(15) -0.06822(15) 0.0624(6)
 H13a 1 0.4071(3) 1.13364(15) -0.06271(15) 0.075
 C14 1 0.4657(3) 1.0219(2) -0.12100(15) 0.0630(6)
 H14a 1 0.5392(3) 1.0484(2) -0.15078(15) 0.076
 C15 1 0.4359(3) 0.9320(2) -0.12997(14) 0.0630(6)
 H15a 1 0.4883(3) 0.8979(2) -0.16631(14) 0.076
 C16 1 0.3279(2) 0.89227(14) -0.08489(13) 0.0539(5)
 H16a 1 0.3085(2) 0.83132(14) -0.09070(13) 0.065
 C17 1 0.2611(2) 0.71994(13) 0.09812(12) 0.0443(5)
 C18 1 0.2779(2) 0.63601(13) 0.14522(11) 0.0436(5)
 C19 1 0.4050(2) 0.6228(2) 0.19261(12) 0.0558(6)
 H19a 1 0.4793(2) 0.6657(2) 0.19365(12) 0.067
 C20 1 0.4206(3) 0.5450(2) 0.23851(13) 0.0679(7)
 H20a 1 0.5054(3) 0.5360(2) 0.27033(13) 0.081
 C21 1 0.3113(3) 0.4817(2) 0.23689(14) 0.0718(7)
 H21a 1 0.3222(3) 0.4300(2) 0.26787(14) 0.086
 C22 1 0.1870(3) 0.4938(2) 0.19040(14) 0.0686(7)
 H22a 1 0.1139(3) 0.4501(2) 0.18932(14) 0.082
 C23 1 0.1689(2) 0.57061(14) 0.14481(13) 0.0537(5)
 H23a 1 0.0831(2) 0.57869(14) 0.11359(13) 0.064