#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/02/4020202.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_4020202
loop_
_publ_author_name
'Orazio A. Attanasi'
'Gianfranco Favi'
'Paolino Filippone'
'Amalija Golobi'
'Branko Stanovnik'
'Jurij Svete'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4307
_journal_page_last               4313
_journal_paper_doi               10.1021/jo0480343
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C23 H32 N4 O7'
_chemical_formula_sum            'C23 H32 N4 O7'
_chemical_formula_weight         476.53
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            18
_cell_length_a                   32.547(5)
_cell_length_b                   32.547(5)
_cell_length_c                   12.972(3)
_cell_measurement_temperature    293
_cell_volume                     11900(5)
_exptl_crystal_density_diffrn    1.197
_reflns_d_resolution_high        .759
_reflns_d_resolution_low         16.274
_cod_original_sg_symbol_Hall     -r_3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4020202
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-y,+x-y,+z
-x+y,-x,+z
-x,-y,-z
+y,-x+y,-z
+x-y,+x,-z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 .42673(6) .58481(6) .79331(12) .0536(8) Uani ? ? 1.00000 ? ?
O2 .36838(5) .57778(6) .69045(12) .0505(7) Uani ? ? 1.00000 ? ?
O3 .54328(5) .54408(5) .67503(12) .0479(7) Uani ? ? 1.00000 ? ?
O4 .43453(7) .47177(6) .58814(14) .0673(9) Uani ? ? 1.00000 ? ?
O5 .44368(6) .49279(6) .75378(12) .0550(8) Uani ? ? 1.00000 ? ?
O6 .44994(8) .60751(8) .29505(15) .0748(11) Uani ? ? 1.00000 ? ?
O7 .44991(8) .55042(7) .19470(14) .0724(10) Uani ? ? 1.00000 ? ?
N1 .44406(7) .55155(7) .46157(13) .0463(9) Uani ? ? 1.00000 ? ?
N2 .52424(7) .61164(8) .49348(19) .0611(11) Uani ? ? 1.00000 ? ?
N3 .50388(6) .58311(6) .70564(13) .0421(8) Uani ? ? 1.00000 ? ?
N4 .43820(8) .53745(7) .35944(13) .0504(9) Uani ? ? 1.00000 ? ?
C2 .48856(8) .56471(8) .51787(16) .0415(10) Uani ? ? 1.00000 ? ?
C3 .46868(7) .55472(7) .63030(16) .0383(9) Uani ? ? 1.00000 ? ?
C4 .42567(7) .56162(7) .62126(17) .0391(9) Uani ? ? 1.00000 ? ?
C5 .41123(8) .55387(7) .52122(16) .0404(10) Uani ? ? 1.00000 ? ?
C6 .36722(9) .54851(9) .47290(17) .0570(11) Uani ? ? 1.00000 ? ?
C7 .40797(8) .57503(7) .70915(17) .0412(11) Uani ? ? 1.00000 ? ?
C8 .35251(9) .59479(9) .7743(2) .0602(12) Uani ? ? 1.00000 ? ?
C9 .53920(7) .57411(7) .72517(15) .0388(9) Uani ? ? 1.00000 ? ?
C10 .57349(8) .60216(8) .80733(16) .0447(10) Uani ? ? 1.00000 ? ?
C11 .58109(9) .64573(10) .8397(2) .0626(13) Uani ? ? 1.00000 ? ?
C12 .61404(12) .67002(12) .9173(3) .0837(16) Uani ? ? 1.00000 ? ?
C13 .63846(13) .65038(14) .9623(3) .0920(18) Uani ? ? 1.00000 ? ?
C14 .63272(15) .60887(15) .9271(3) .089(2) Uani ? ? 1.00000 ? ?
C15 .59959(11) .58351(10) .8516(2) .0645(12) Uani ? ? 1.00000 ? ?
C16 .44783(7) .50167(8) .65357(17) .0410(10) Uani ? ? 1.00000 ? ?
C17 .42595(12) .44453(12) .7847(3) .0824(16) Uani ? ? 1.00000 ? ?
C18 .51482(10) .64945(9) .5122(3) .0726(14) Uani ? ? 1.00000 ? ?
C19 .57313(14) .62385(13) .5024(3) .093(2) Uani ? ? 1.00000 ? ?
C20 .44752(9) .56998(9) .28389(18) .0518(13) Uani ? ? 1.00000 ? ?
C21 .45355(16) .57345(14) .0942(2) .0847(18) Uani ? ? 1.00000 ? ?
C22 .5010(2) .6200(3) .0933(4) .134(3) Uani ? ? 1.00000 ? ?
C23 .4137(2) .5828(3) .0790(3) .134(3) Uani ? ? 1.00000 ? ?
C24 .4566(3) .5407(2) .0183(2) .135(3) Uani ? ? 1.00000 ? ?
H2 .50073 .54366 .49177 .03900 Uiso ? ? 1.00000 ? ?
H3 .50014 .59676 .76147 .03800 Uiso ? ? 1.00000 ? ?
H4 .43433 .50467 .34797 .04700 Uiso ? ? 1.00000 ? ?
H11 .56380 .66041 .80544 .05800 Uiso ? ? 1.00000 ? ?
H12 .61862 .70130 .94188 .07700 Uiso ? ? 1.00000 ? ?
H13 .66214 .66849 1.01866 .08000 Uiso ? ? 1.00000 ? ?
H14 .65011 .59448 .96075 .08400 Uiso ? ? 1.00000 ? ?
H15 .59519 .55256 .82600 .06000 Uiso ? ? 1.00000 ? ?
H61 .35983 .53387 .41486 .05300 Uiso ? ? 1.00000 ? ?
H62 .34064 .53937 .52697 .05300 Uiso ? ? 1.00000 ? ?
H63 .37863 .57877 .42397 .05300 Uiso ? ? 1.00000 ? ?
H81 .34413 .57217 .83807 .05600 Uiso ? ? 1.00000 ? ?
H82 .37334 .63087 .78257 .05600 Uiso ? ? 1.00000 ? ?
H83 .31934 .58877 .75616 .05600 Uiso ? ? 1.00000 ? ?
H171 .41853 .44687 .86176 .07100 Uiso ? ? 1.00000 ? ?
H172 .39694 .42236 .74548 .07100 Uiso ? ? 1.00000 ? ?
H173 .45058 .43503 .77708 .07100 Uiso ? ? 1.00000 ? ?
H181 .53520 .67490 .47460 .06700 Uiso ? ? 1.00000 ? ?
H182 .47903 .63966 .48077 .06700 Uiso ? ? 1.00000 ? ?
H183 .51313 .66666 .56557 .06700 Uiso ? ? 1.00000 ? ?
H191 .59467 .65493 .45613 .11000 Uiso ? ? 1.00000 ? ?
H192 .58240 .63043 .57475 .11000 Uiso ? ? 1.00000 ? ?
H193 .57594 .59695 .47533 .11000 Uiso ? ? 1.00000 ? ?
H221 .50407 .63822 .15828 .11000 Uiso ? ? 1.00000 ? ?
H222 .50183 .63637 .04107 .11000 Uiso ? ? 1.00000 ? ?
H223 .52765 .61314 .09001 .11000 Uiso ? ? 1.00000 ? ?
H231 .41133 .60167 .13596 .12000 Uiso ? ? 1.00000 ? ?
H232 .41815 .59952 .01196 .12000 Uiso ? ? 1.00000 ? ?
H233 .38328 .55106 .07556 .12000 Uiso ? ? 1.00000 ? ?
H241 .47831 .53139 .05231 .11000 Uiso ? ? 1.00000 ? ?
H242 .42360 .51273 .01710 .11000 Uiso ? ? 1.00000 ? ?
H243 .46713 .54546 -.06013 .11000 Uiso ? ? 1.00000 ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 . . 1.213(3) ?
O2 C7 . . 1.357(3) ?
O2 C8 . . 1.429(3) ?
O3 C9 . . 1.235(3) ?
O4 C16 . . 1.198(3) ?
O5 C16 . . 1.324(3) ?
O5 C17 . . 1.433(4) ?
O6 C20 . . 1.193(3) ?
O7 C20 . . 1.341(3) ?
O7 C21 . . 1.479(4) ?
N1 N4 . . 1.384(2) ?
N1 C2 . . 1.481(3) ?
N1 C5 . . 1.352(3) ?
N2 C2 . . 1.417(3) ?
N2 C18 . . 1.430(3) ?
N2 C19 . . 1.439(4) ?
N3 C3 . . 1.436(3) ?
N3 C9 . . 1.345(3) ?
N3 H3 . . .8893(17) ?
N4 C20 . . 1.361(3) ?
N4 H4 . . 1.021(2) ?
C2 C3 . . 1.563(3) ?
C2 H2 . . 1.006(2) ?
C3 C4 . . 1.529(3) ?
C3 C16 . . 1.536(3) ?
C4 C5 . . 1.360(3) ?
C4 C7 . . 1.440(3) ?
C5 C6 . . 1.491(3) ?
C6 H61 . . .859(2) ?
C6 H62 . . 1.035(2) ?
C6 H63 . . 1.070(3) ?
C8 H81 . . 1.049(3) ?
C8 H82 . . 1.027(3) ?
C8 H83 . . 1.023(3) ?
C9 C10 . . 1.482(3) ?
C10 C11 . . 1.378(4) ?
C10 C15 . . 1.392(4) ?
C11 C12 . . 1.393(5) ?
C11 H11 . . 1.006(3) ?
C12 C13 . . 1.374(5) ?
C12 H12 . . 1.004(3) ?
C13 C14 . . 1.348(6) ?
C13 H13 . . 1.011(4) ?
C14 C15 . . 1.383(5) ?
C14 H14 . . .997(4) ?
C15 H15 . . 1.001(3) ?
C17 H171 . . 1.040(3) ?
C17 H172 . . .995(3) ?
C17 H173 . . .998(3) ?
C18 H181 . . .902(3) ?
C18 H182 . . 1.120(3) ?
C18 H183 . . .910(3) ?
C19 H191 . . 1.080(4) ?
C19 H192 . . .977(4) ?
C19 H193 . . .989(4) ?
C21 C22 . . 1.531(8) ?
C21 C23 . . 1.485(8) ?
C21 C24 . . 1.489(6) ?
C22 H221 . . 1.006(6) ?
C22 H222 . . .854(6) ?
C22 H223 . . .998(7) ?
C23 H231 . . .989(6) ?
C23 H232 . . .998(5) ?
C23 H233 . . 1.012(7) ?
C24 H241 . . 1.001(7) ?
C24 H242 . . 1.002(7) ?
C24 H243 . . 1.060(4) ?
