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#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/08/7050833.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_7050833
loop_
_publ_author_name
'de la Hoz, A.'
'Blasco, H.'
'Diaz-Ortiz, A.'
'Elguero, J.'
'Foces-Foces, C.'
'Moreno, A.'
'Sanchez-Migallon, A.'
'Valiente, G.'
_publ_section_title
;
Solvent-free synthesis and structural characterization of
azolyl-substituted pyrimidines
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_moiety         'C15 H15 N9'
_chemical_formula_sum            'C30 H30 N18'
_chemical_formula_weight         642.7
_chemical_name_systematic
4-amino-2,6-bis(pyrazol-1-ylmethyl)-5-(pyrazol-1-yl)pyrimidine
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 89.301(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.8607(13)
_cell_length_b                   25.535(4)
_cell_length_c                   11.3399(12)
_cell_measurement_temperature    293
_cell_volume                     3144.6(7)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.358
_refine_ls_R_factor_obs          .048
_refine_ls_wR_factor_obs         .058
_cod_original_sg_symbol_Hall     -p_2yab
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7050833
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
N1 .4343(2) .14722(10) .3748(2) .0345(13) Uani ? ?
C2 .4501(3) .10626(12) .3044(2) .0341(16) Uani ? ?
N3 .5058(2) .10546(10) .1985(2) .0386(14) Uani ? ?
C4 .5506(3) .15182(12) .1607(2) .0344(16) Uani ? ?
C5 .5384(3) .19688(12) .2254(2) .0326(15) Uani ? ?
C6 .4776(3) .19345(11) .3361(2) .0312(15) Uani ? ?
C12A .4081(4) .05309(14) .3474(3) .046(2) Uani ? ?
N7A .3088(3) .05497(11) .4338(2) .0431(16) Uani ? ?
N8A .3340(3) .05396(12) .5506(2) .0531(18) Uani ? ?
C9A .2234(4) .05831(15) .6024(3) .057(2) Uani ? ?
C10A .1299(4) .06208(15) .5211(3) .058(2) Uani ? ?
C11A .1878(4) .06013(15) .4140(3) .051(2) Uani ? ?
C12B .6208(4) .15092(17) .0445(3) .048(2) Uani ? ?
N7B .5502(3) .13015(10) -.0524(2) .0406(15) Uani ? ?
N8B .4693(4) .16084(14) -.1071(3) .080(3) Uani ? ?
C9B .4292(6) .1317(2) -.1950(4) .078(3) Uani ? ?
C10B .4819(4) .08367(16) -.1976(3) .057(2) Uani ? ?
C11B .5602(4) .08425(15) -.1054(4) .054(2) Uani ? ?
N7C .5874(2) .24583(10) .1863(2) .0359(14) Uani ? ?
N8C .5305(3) .27453(11) .1020(2) .0465(16) Uani ? ?
C9C .6044(3) .31518(14) .0848(3) .050(2) Uani ? ?
C10C .7066(4) .31293(17) .1555(4) .063(2) Uani ? ?
C11C .6917(4) .26872(17) .2194(4) .059(2) Uani ? ?
N13 .4638(3) .23513(12) .4068(3) .0438(17) Uani ? ?
N21 .3872(2) .35707(10) .8670(2) .0358(14) Uani ? ?
C22 .3763(3) .39727(12) .7924(3) .0353(16) Uani ? ?
N23 .3141(3) .39883(10) .6928(2) .0398(14) Uani ? ?
C24 .2585(3) .35372(12) .6617(3) .0369(16) Uani ? ?
C25 .2685(3) .30923(11) .7285(2) .0315(15) Uani ? ?
C26 .3343(3) .31177(11) .8347(2) .0324(15) Uani ? ?
C32A .4418(3) .44687(14) .8273(3) .047(2) Uani ? ?
N27A .3700(3) .47717(10) .9126(2) .0411(15) Uani ? ?
N28A .3079(3) .52021(12) .8786(3) .060(2) Uani ? ?
C29A .2450(5) .53486(17) .9748(4) .065(3) Uani ? ?
C30A .2662(4) .50125(16) 1.0688(3) .059(2) Uani ? ?
C31A .3461(4) .46513(15) 1.0257(3) .049(2) Uani ? ?
C32B .1822(4) .35584(17) .5507(3) .051(2) Uani ? ?
N27B .2533(3) .37439(10) .4507(2) .0437(16) Uani ? ?
N28B .3103(5) .34078(14) .3791(3) .080(2) Uani ? ?
C29B .3715(6) .3708(2) .3040(4) .088(4) Uani ? ?
C30B .3551(5) .42285(19) .3265(4) .067(3) Uani ? ?
C31B .2772(4) .42392(15) .4209(3) .059(2) Uani ? ?
N27C .2187(2) .26044(10) .6895(2) .0350(14) Uani ? ?
N28C .2809(3) .23187(11) .6070(2) .0435(15) Uani ? ?
C29C .2067(3) .19219(13) .5850(3) .046(2) Uani ? ?
C30C .1009(4) .19418(16) .6502(4) .060(2) Uani ? ?
C31C .1102(4) .23851(16) .7161(4) .059(2) Uani ? ?
N33 .3442(3) .27034(12) .9067(2) .0421(16) Uani ? ?
H121A .481(4) .0359(16) .379(4) .026(10) Uiso ? ?
H122A .386(4) .0326(18) .279(4) .039(12) Uiso ? ?
H9A .209(4) .0630(18) .690(5) .046(13) Uiso ? ?
H10A .045(5) .0665(19) .538(4) .043(13) Uiso ? ?
H11A .153(4) .0609(19) .334(5) .049(13) Uiso ? ?
H121B .644(4) .1861(18) .024(4) .031(11) Uiso ? ?
H122B .688(5) .127(2) .057(4) .046(14) Uiso ? ?
H9B .364(5) .147(2) -.235(6) .071(17) Uiso ? ?
H10B .467(4) .054(2) -.253(4) .045(13) Uiso ? ?
H11B .601(5) .056(2) -.077(5) .049(13) Uiso ? ?
H9C .579(4) .340(2) .022(5) .048(13) Uiso ? ?
H10C .773(5) .338(2) .161(5) .067(16) Uiso ? ?
H11C .741(4) .252(2) .272(5) .046(13) Uiso ? ?
H131 .481(3) .2647(16) .381(3) .011(9) Uiso ? ?
H132 .420(3) .2315(14) .468(4) .015(9) Uiso ? ?
H321A .526(3) .4379(13) .861(3) .010(8) Uiso ? ?
H322A .448(4) .4689(17) .762(4) .029(11) Uiso ? ?
H29A .191(5) .563(2) .973(5) .068(17) Uiso ? ?
H30A .231(4) .5020(18) 1.149(5) .046(13) Uiso ? ?
H31A .388(4) .4354(18) 1.051(4) .035(12) Uiso ? ?
H321B .137(4) .324(2) .536(4) .040(12) Uiso ? ?
H322B .115(4) .3806(19) .567(4) .037(12) Uiso ? ?
H29B .431(5) .357(2) .247(5) .060(15) Uiso ? ?
H30B .393(5) .454(2) .294(6) .072(18) Uiso ? ?
H31B .234(5) .452(3) .470(6) .077(18) Uiso ? ?
H29C .230(4) .1675(17) .534(4) .026(10) Uiso ? ?
H30C .035(5) .173(2) .645(5) .055(15) Uiso ? ?
H31C .058(4) .2536(17) .766(4) .034(11) Uiso ? ?
H331 .325(4) .2385(19) .884(4) .028(11) Uiso ? ?
H332 .402(4) .2721(15) .966(4) .021(10) Uiso ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.326(4) . . ?
N1 C6 1.343(4) . . ?
C2 N3 1.338(4) . . ?
C2 C12A 1.511(5) . . ?
N3 C4 1.348(4) . . ?
C4 C5 1.370(4) . . ?
C4 C12B 1.514(4) . . ?
C5 C6 1.415(4) . . ?
C5 N7C 1.427(4) . . ?
C6 N13 1.339(4) . . ?
C12A H122A .97(5) . . ?
C12A H121A .97(4) . . ?
C12A N7A 1.449(5) . . ?
N7A C11A 1.342(5) . . ?
N7A N8A 1.355(4) . . ?
N8A C9A 1.335(5) . . ?
C9A H9A 1.01(5) . . ?
C9A C10A 1.383(6) . . ?
C10A H10A .94(5) . . ?
C10A C11A 1.362(5) . . ?
C11A H11A .99(5) . . ?
C12B H121B .96(5) . . ?
C12B H122B .96(5) . . ?
C12B N7B 1.448(4) . . ?
N7B C11B 1.321(5) . . ?
N7B N8B 1.336(5) . . ?
N8B C9B 1.322(6) . . ?
C9B H9B .93(6) . . ?
C9B C10B 1.354(7) . . ?
C10B H10B .99(5) . . ?
C10B C11B 1.356(6) . . ?
C11B H11B .90(5) . . ?
N7C C11C 1.333(5) . . ?
N7C N8C 1.359(4) . . ?
N8C C9C 1.325(5) . . ?
C9C H9C .99(5) . . ?
C9C C10C 1.379(6) . . ?
C10C H10C .97(6) . . ?
C10C C11C 1.350(6) . . ?
C11C H11C .91(5) . . ?
N13 H131 .83(4) . . ?
N13 H132 .84(4) . . ?
N21 C22 1.336(4) . . ?
N21 C26 1.344(4) . . ?
C22 N23 1.323(4) . . ?
C22 C32A 1.508(5) . . ?
N23 C24 1.350(4) . . ?
C24 C25 1.371(4) . . ?
C24 C32B 1.516(5) . . ?
C25 C26 1.409(4) . . ?
C25 N27C 1.430(4) . . ?
C26 N33 1.341(4) . . ?
C32A H322A .93(4) . . ?
C32A H321A 1.02(4) . . ?
C32A N27A 1.457(5) . . ?
N27A C31A 1.341(4) . . ?
N27A N28A 1.349(4) . . ?
N28A C29A 1.333(6) . . ?
C29A H29A .92(6) . . ?
C29A C30A 1.390(6) . . ?
C30A H30A .99(5) . . ?
C30A C31A 1.353(6) . . ?
C31A H31A .93(5) . . ?
C32B H321B .96(5) . . ?
C32B H322B .98(5) . . ?
C32B N27B 1.444(5) . . ?
N27B N28B 1.329(5) . . ?
N27B C31B 1.333(5) . . ?
N28B C29B 1.319(7) . . ?
C29B H29B .98(6) . . ?
C29B C30B 1.364(8) . . ?
C30B H30B .96(6) . . ?
C30B C31B 1.357(6) . . ?
C31B H31B 1.01(6) . . ?
N27C C31C 1.336(5) . . ?
N27C N28C 1.359(4) . . ?
N28C C29C 1.320(4) . . ?
C29C H29C .90(4) . . ?
C29C C30C 1.360(6) . . ?
C30C H30C .91(5) . . ?
C30C C31C 1.361(6) . . ?
C31C H31C .88(4) . . ?
N33 H331 .88(5) . . ?
N33 H332 .92(4) . . ?
