#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003667.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_2003667
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume    	C51
_journal_page_first    	1459
_journal_page_last    	1462
_publ_section_title    	
;
2,3-Benzo-11-(2-cyanoethyl)-1,4-dioxa-7,11,15-triazacycloheptadec-2-ene-6,16-
dione--Water (1/1)
;
_chemical_formula_moiety    	'C19 H26 N4 O4,H2 O1'
_chemical_formula_sum    	'C19 H28 N4 O5'
_chemical_formula_weight    	392.46
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,-y,1/2+z'
    '-x,-y,-z'
    '-x,y,1/2-z'
    '1/2+x,1/2+y,z'
    '1/2+x,1/2-y,1/2+z'
    '1/2-x,1/2-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'C 2/c'
_cell_length_a    	21.395(3)
_cell_length_b    	13.517(1)
_cell_length_c    	14.905(2)
_cell_angle_alpha    	90
_cell_angle_beta    	107.75(1)
_cell_angle_gamma    	90
_cell_volume    	4105.6(9)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.27
_exptl_crystal_density_meas    	1.25
_exptl_crystal_density_method    	'flotation'
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.5418
_cell_measurement_reflns_used    	43
_cell_measurement_theta_min    	2
_cell_measurement_theta_max    	40
_exptl_absorpt_coefficient_mu    	0.730
_cell_measurement_temperature    	298
_exptl_crystal_description    	'prism'
_exptl_crystal_size_max    	0.3
_exptl_crystal_size_mid    	0.1
_exptl_crystal_size_min    	0.1
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Seifert XRD3000S'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3125
_reflns_number_total    	3049
_reflns_number_observed    	1428
_reflns_observed_criterion    	I>2\s(I)
_diffrn_reflns_av_R_equivalents    	0.02
_diffrn_reflns_theta_max    	60
_diffrn_reflns_limit_h_min    	-23
_diffrn_reflns_limit_h_max    	23
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	15
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	16
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.049
_refine_ls_wR_factor_obs    	0.058
_refine_ls_goodness_of_fit_obs    	0.54
_refine_ls_number_reflns    	1428
_refine_ls_number_parameters    	253
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'w = k/[a + b|F~o~|]^2^'
_refine_ls_shift/esd_max    	0.12
_refine_diff_density_max    	0.20
_refine_diff_density_min    	-0.05
_refine_ls_extinction_method    	'none?'
_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
    _atom_site_U_iso_or_equiv
    C1 .5494(3) .1974(5) .5842(4) .048(2)
    C2 .5026(4) .2481(5) .6144(5) .067(2)
    C3 .4367(4) .2444(6) .5616(6) .071(2)
    C4 .4166(4) .1909(6) .4781(6) .071(2)
    C5 .4630(4) .1400(5) .4476(5) .062(2)
    C6 .5285(4) .1424(5) .5000(4) .050(2)
    C7 .5620(4) .0488(5) .3862(4) .064(2)
    C8 .6243(5) -.0006(6) .3762(6) .074(3)
    C9 .7330(6) -.0673(6) .4576(8) .123(4)
    C10 .7829(5) -.0171(9) .4400(10) .151(5)
    C11 .8007(4) .0842(7) .4742(7) .094(3)
    C12 .8313(4) .2039(5) .5992(5) .066(2)
    C13 .8523(4) .2221(5) .7044(5) .068(2)
    C14 .8125(4) .1624(5) .7541(5) .065(2)
    C15 .7114(4) .2525(5) .7482(4) .054(2)
    C16 .6381(3) .2566(5) .7108(5) .057(2)
    C17 .8978(4) .0525(6) .6075(5) .080(3)
    C18 .9508(4) .1024(6) .5782(6) .092(3)
    C19 1.0135(5) .0436(7) .6118(6) .087(3)
    O1 .6153(2) .1985(3) .6279(3) .055(1)
    O2 .5778(2) .0950(3) .4762(3) .057(1)
    O3 .6213(3) -.0242(4) .2945(4) .116(2)
    O4 .7403(3) .3125(4) .8094(3) .077(2)
    O5 .6842(2) -.0149(3) .6562(3) .065(1)
    N1 .6723(3) -.0135(5) .4521(5) .072(2)
    N2 .8337(3) .0993(4) .5732(4) .064(2)
    N3 .7419(3) .1806(4) .7169(3) .053(2)
    N4 1.0611(4) .0027(6) .6380(6) .107(3)
    H2 .517 .289 .676 .06
    H3 .403 .283 .584 .07
    H4 .367 .189 .439 .07
    H5 .448 .100 .385 .06
    H71 .522 .001 .374 .06
    H72 .539 .097 .332 .06
    H91 .756 -.098 .526 .09
    H92 .726 -.133 .424 .09
    H101 .772 -.017 .364 .11
    H102 .825 -.057 .450 .11
    H111 .759 .128 .452 .09
    H112 .825 .120 .433 .09
    H121 .855 .249 .565 .06
    H122 .785 .234 .568 .06
    H131 .853 .295 .721 .07
    H132 .902 .210 .732 .07
    H141 .829 .174 .826 .06
    H142 .824 .089 .756 .06
    H161 .621 .328 .700 .05
    H162 .616 .239 .760 .05
    H171 .912 .042 .678 .08
    H172 .896 -.021 .589 .08
    H181 .955 .175 .602 .08
    H182 .936 .119 .509 .08
    H201 .670 .015 .515 .07
    H211 .715 .136 .663 .05
    H221 .681 .000 .717 .06
    H222 .715 -.063 .692 .06