#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001836.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_2001836
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 844
_journal_page_last 846
_publ_section_title
; ?
;
loop_
_publ_author_name
'Toupet, L.'
'Chekti, R.'
'Soufiaoui, M.'
'Carrie, R.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C24 H19 N1 O2'
_chemical_formula_weight 353.4
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_cell_length_a 10.633(4)
_cell_length_b 11.648(6)
_cell_length_c 17.236(7)
_cell_angle_alpha 76.30(3)
_cell_angle_beta 83.16(3)
_cell_angle_gamma 64.95(3)
_cell_volume 1878(2)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 8
_cell_measurement_theta_max 11
_cell_measurement_temperature 294
_exptl_crystal_description ?
_exptl_crystal_colour 'blanc'
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.22
_exptl_crystal_size_min 0.20
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.25
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 744
_exptl_absorpt_coefficient_mu 0.74
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.70926
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\w/2\q'
_diffrn_reflns_number 4727
_diffrn_reflns_av_R_equivalents 0.024
_diffrn_reflns_theta_max 25.0
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 21
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 60
_diffrn_standards_decay_% 0.4
_reflns_number_total 1980
_reflns_number_observed 1980
_reflns_observed_criterion I>3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.047
_refine_ls_wR_factor_obs 0.047
_refine_ls_goodness_of_fit_obs 1.3
_refine_ls_number_reflns 1980
_refine_ls_number_parameters 397
_refine_ls_hydrogen_treatment refxyz
_refine_ls_weighting_scheme '[\s^2^(I)+(0.04F~o~^2^)^2^]^-1/2^'
_refine_ls_shift/esd_max 0.3
_refine_diff_density_max 0.80
_refine_diff_density_min 0.05
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .6047(5) .9628(4) .3386(3)
O2 .6890(4) 1.0934(4) .1737(3)
O31 .1759(3) .5943(3) .8389(2)
O32 .3707(3) .4189(3) .7270(2)
N1 .8142(5) 1.0584(5) .2144(3)
N31 .2551(4) .4675(3) .6770(2)
C1 .5624(6) 1.0027(5) .2711(4)
C2 .4213(7) 1.0851(6) .2428(4)
C3 .3057(8) 1.1541(7) .2853(5)
C4 .1842(8) 1.2266(7) .2439(5)
C5 .1762(8) 1.2249(7) .1647(5)
C6 .2917(7) 1.1546(7) .1218(5)
C7 .4176(6) 1.0846(5) .1637(4)
C8 .5553(6) .9963(6) .1312(4)
C9 .5480(8) .8664(7) .1267(5)
C10 .6550(6) .9769(5) .1957(4)
C11 .8706(6) .9357(6) .2372(4)
C12 .7961(6) .8641(5) .2123(4)
C13 .8744(7) .8038(6) .1430(4)
C14 .9023(7) .8773(6) .0726(4)
C15 .9747(8) .8219(7) .0094(5)
C16 1.0194(7) .6885(8) .0159(5)
C17 .9916(8) .6164(7) .0850(5)
C18 .9187(7) .6712(7) .1478(5)
C19 1.0016(7) .8720(6) .2815(4)
C20 1.0752(8) .9419(7) .2901(6)
C21 1.1907(8) .8817(8) .3369(7)
C22 1.2375(8) .7563(8) .3727(5)
C23 1.1675(8) .6852(7) .3657(5)
C24 1.0487(7) .7450(6) .3189(5)
C31 .3005(5) .5344(4) .8315(3)
C32 .4043(5) .4518(4) .8911(3)
C33 .3836(5) .4095(4) .9712(3)
C34 .4975(5) .3306(4) 1.0187(3)
C35 .6305(5) .2981(4) .9831(3)
C36 .6508(5) .3417(4) .9022(3)
C37 .5354(4) .4202(4) .8573(3)
C38 .5305(4) .4882(4) .7699(3)
C39 .5748(5) .6023(4) .7610(3)
C40 .3780(4) .5327(4) .7495(3)
C41 .2106(4) .5904(4) .6553(3)
C42 .2999(4) .6468(4) .6834(3)
C43 .3850(4) .6847(4) .6143(3)
C44 .3666(5) .8143(4) .5889(3)
C45 .4444(5) .8474(5) .5231(3)
C46 .5408(5) .7552(5) .4856(3)
C47 .5608(5) .6266(4) .5118(3)
C48 .4850(4) .5919(4) .5755(3)
C49 .0925(4) .6634(4) .6024(3)
C50 .0211(5) .5995(5) .5800(3)
C51 -.0917(5) .6690(5) .5310(3)
C52 -.1389(5) .8018(5) .5051(3)
C53 -.0694(5) .8638(5) .5277(3)
C54 .0429(5) .7961(4) .5775(3)
H3 .326(7) 1.145(6) .347(4)
H4 .094(7) 1.279(6) .272(4)
H5 .090(7) 1.277(6) .141(4)
H6 .290(7) 1.149(6) .058(4)
H8 .579(7) 1.043(6) .074(4)
H9A .633(7) .831(6) .090(4)
H9B .536(7) .833(6) .183(4)
H9C .464(7) .897(6) .086(4)
H12 .778(7) .805(6) .263(4)
H14 .859(7) .977(6) .073(4)
H15 .984(7) .888(6) -.045(4)
H16 1.085(7) .647(6) -.031(4)
H17 1.033(7) .516(6) .086(4)
H18 .879(7) .627(6) .202(4)
H20 1.035(7) 1.030(6) .264(4)
H21 1.255(7) .925(6) .330(4)
H22 1.329(7) .700(6) .408(4)
H23 1.182(7) .603(6) .401(4)
H24 .997(7) .689(6) .318(4)
H33 .298(4) .441(4) .991(3)
H34 .486(4) .293(4) 1.081(3)
H35 .707(4) .241(4) 1.009(3)
H36 .748(4) .316(4) .879(3)
H38 .599(4) .424(4) .734(3)
H39A .594(4) .643(4) .697(3)
H39B .506(4) .673(4) .781(3)
H39C .667(4) .569(4) .785(3)
H42 .237(4) .722(4) .704(3)
H44 .295(4) .881(4) .610(3)
H45 .422(4) .936(4) .505(3)
H46 .597(4) .779(4) .437(3)
H47 .636(4) .565(4) .485(3)
H48 .505(4) .497(4) .598(3)
H50 .056(4) .509(4) .603(3)
H51 -.144(4) .623(4) .517(3)
H52 -.227(4) .860(4) .468(3)
H53 -.108(4) .954(4) .516(3)
H54 .100(4) .835(4) .591(3)