#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003662.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_2003662
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume    	C51
_journal_page_first    	1345
_journal_page_last    	1347
_publ_section_title    	
;
A Naphthalene-fused Tricyclic Orthoamide
;
_chemical_formula_moiety    	'C17 H19 N3'
_chemical_formula_sum    	'C17 H19 N3'
_chemical_formula_weight    	265.34
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,y,-z'
    '1/2+x,1/2+y,z'
    '1/2-x,1/2+y,-z'
_symmetry_space_group_name_H-M    	'C 2'
_cell_length_a    	25.166(1)
_cell_length_b    	8.588(1)
_cell_length_c    	18.382(1)
_cell_angle_alpha    	90
_cell_angle_beta    	136.53(4)
_cell_angle_gamma    	90
_cell_volume    	2733.2
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.29
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	100
_cell_measurement_theta_min    	7.6
_cell_measurement_theta_max    	12.8
_exptl_absorpt_coefficient_mu    	0.13
_cell_measurement_temperature    	296+-1
_exptl_crystal_description    	'prismatic'
_exptl_crystal_size_max    	0.36
_exptl_crystal_size_mid    	0.26
_exptl_crystal_size_min    	0.16
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	'recrystallization from methanol'
_diffrn_measurement_device    	'Enraf-Nonius CAD4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2664
_reflns_number_total    	2205
_reflns_number_observed    	1901
_reflns_observed_criterion    	>3\s(F)
_diffrn_reflns_av_R_equivalents    	0.04
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	28
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	10
_diffrn_reflns_limit_l_min    	-20
_diffrn_reflns_limit_l_max    	14
_diffrn_standards_number    	1
_diffrn_standards_interval_count    	150
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	'insignificant'
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.032
_refine_ls_wR_factor_obs    	0.041
_refine_ls_goodness_of_fit_obs    	1.12
_refine_ls_number_reflns    	1901
_refine_ls_number_parameters    	361
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	
;weights: empirical parabolic, w = 1/(0.62-0.024F+0.008F^2^)^1/2^
;
_refine_ls_shift/esd_max    	0.9
_refine_diff_density_max    	0.5
_refine_diff_density_min    	-0.5
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV; Cromer & Waber (1974)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_b_iso_or_equiv
    C1 .3084(2) .4150 -.0395(2) 3.9(3)
    N2 .2987(1) .5527(4) -.0044(2) 3.9(3)
    C3 .2686(2) .6816(5) -.0789(3) 4.7(4)
    C4 .3260(2) .7194(5) -.0821(3) 4.6(3)
    C5 .3412(2) .5736(5) -.1115(3) 4.6(4)
    N6 .3652(2) .4419(4) -.0414(2) 3.9(3)
    C7 .3705(2) .3030(5) -.0827(3) 5.3(4)
    C8 .3872(3) .1563(5) -.0222(3) 6.1(5)
    C9 .3286(3) .1420(5) -.0203(3) 5.6(5)
    N10 .3294(2) .2830(4) .0249(2) 4.2(3)
    C11 .3917(2) .3046(5) .1349(3) 3.8(3)
    C12 .4379(2) .1848(5) .2040(3) 5.0(4)
    C13 .4968(2) .2129(6) .3143(3) 5.3(4)
    C14 .5085(2) .3560(6) .3535(3) 5.0(4)
    C15 .4614(2) .4825(5) .2848(3) 4.2(3)
    C16 .4706(2) .6325(6) .3230(3) 5.2(3)
    C17 .4246(2) .7511(5) .2551(3) 5.4(5)
    C18 .3678(2) .7284(5) .1452(3) 4.6(3)
    C19 .3565(2) .5841(5) .1037(2) 3.7(3)
    C20 .4027(2) .4565(5) .1736(2) 3.6(3)
    C21 .1607(2) .2598(5) .3420(3) 4.1(2)
    N22 .2080(2) .3913(4) .3702(2) 4.5(2)
    C23 .1619(3) .5328(5) .3243(4) 5.7(5)
    C24 .0981(3) .5191(5) .2050(4) 6.2(5)
    C25 .0512(2) .3746(5) .1732(3) 5.5(4)
    N26 .0998(2) .2346(4) .2271(2) 3.9(2)
    C27 .0502(2) .1036(5) .1991(3) 4.6(3)
    C28 .0961(2) -.0417(5) .2602(3) 4.7(3)
    C29 .1583(2) -.0050(5) .3780(3) 5.2(4)
    N30 .2072(2) .1226(4) .3992(2) 4.3(3)
    C31 .2624(2) .0902(5) .4006(2) 4.0(2)
    C32 .2943(2) -.0545(5) .4226(3) 5.4(3)
    C33 .3512(2) -.0775(6) .4260(3) 6.5(5)
    C34 .3754(2) .0373(6) .4058(3) 6.1(5)
    C35 .3447(2) .1887(5) .3834(3) 4.9(3)
    C36 .3686(2) .3145(7) .3625(3) 5.9(4)
    C37 .3395(2) .4580(6) .3444(3) 6.0(5)
    C38 .2848(2) .4879(5) .3444(3) 5.2(4)
    C39 .2594(2) .3680(5) .3632(2) 4.1(2)
    C40 .2881(2) .2165(5) .3814(2) 4.0(2)
    H1 .259 .392 -.112 ?
    H31 .261 .772 -.056 ?
    H32 .219 .649 -.150 ?
    H41 .375 .755 -.012 ?
    H42 .305 .799 -.135 ?
    H51 .382 .594 -.106 ?
    H52 .294 .544 -.185 ?
    H71 .412 .317 -.077 ?
    H72 .321 .288 -.157 ?
    H81 .439 .162 .051 ?
    H82 .384 .063 -.057 ?
    H91 .341 .050 .023 ?
    H92 .277 .127 -.093 ?
    H12 .430 .078 .177 ?
    H13 .530 .125 .363 ?
    H14 .550 .372 .430 ?
    H16 .511 .650 .399 ?
    H17 .431 .853 .283 ?
    H18 .336 .815 .098 ?
    H201 .135 .286 .363 ?
    H231 .195 .623 .345 ?
    H232 .139 .549 .350 ?
    H241 .121 .514 .179 ?
    H242 .065 .612 .175 ?
    H251 .014 .362 .097 ?
    H252 .023 .390 .191 ?
    H271 .014 .083 .123 ?
    H272 .021 .134 .214 ?
    H281 .120 -.077 .239 ?
    H282 .062 -.121 .245 ?
    H291 .190 -.097 .418 ?
    H292 .134 .028 .400 ?
    H321 .277 -.141 .436 ?
    H331 .374 -.180 .444 ?
    H341 .414 .018 .406 ?
    H361 .406 .299 .361 ?
    H371 .357 .545 .331 ?
    H381 .264 .595 .331 ?