##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
5-Phenyl-2-(4-pyridyl)pyrimidine
;
_chemical_name_common     ?
_chemical_formula_moiety     'C15 H11 N3'
_chemical_formula_sum     'C15 H11 N3'
_chemical_formula_iupac     'C15 H11 N3'
_chemical_formula_weight     233.27
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     9.2813(5)
_cell_length_b     9.3609(5)
_cell_length_c     13.9001(7)
_cell_angle_alpha     71.462(2)
_cell_angle_beta     86.957(2)
_cell_angle_gamma     75.788(3)
_cell_volume     1109.54(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5655
_cell_measurement_theta_min     3.35
_cell_measurement_theta_max     68.92
_cell_measurement_temperature     100(2)
_exptl_crystal_description     block
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.38
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.396
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     488
_exptl_absorpt_coefficient_mu     0.676
_exptl_absorpt_correction_Type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.734
_exptl_absorpt_correction_T_max     0.947
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_source     'Rotating anode'
_diffrn_radiation_monochromator     'Montel 200 optics'
_diffrn_measurement_device_type     'Bruker SMART 6000'
_diffrn_measurement_method     '\w'
_diffrn_detector_area_resol_mean     5.5
_diffrn_reflns_number     15167
_diffrn_reflns_av_R_equivalents     0.046
_diffrn_reflns_av_sigmaI/netI     0.0335
_diffrn_reflns_theta_min     3.35
_diffrn_reflns_theta_max     68.91
_diffrn_reflns_theta_full     68.91
_diffrn_measured_fraction_theta_max     0.965
_diffrn_measured_fraction_theta_full     0.972
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     43
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     10
_diffrn_standards_decay_%     12.91
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     3967
_reflns_number_gt     3226
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0533
_refine_ls_R_factor_gt     0.0437
_refine_ls_wR_factor_gt     0.1207
_refine_ls_wR_factor_ref     0.1387
_refine_ls_goodness_of_fit_ref     1.002
_refine_ls_restrained_S_all     1.002
_refine_ls_number_reflns     3967
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+0.1892P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.270
_refine_diff_density_min     -0.304
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2003)'
_computing_cell_refinement     'SAINT (Bruker, 1999)'
_computing_data_reduction     'SAINT (Bruker, 1999)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'UdMX (local program)'
loop_
    _atom_site_type_symbol
    _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_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1 -0.09769(12) 0.44347(13) 1.42209(9) 0.0235(3) Uani d . 1 . .
    N N2 -0.12326(12) 0.79515(13) 1.05916(8) 0.0215(3) Uani d . 1 . .
    N N3 0.10382(12) 0.60327(13) 1.06789(9) 0.0230(3) Uani d . 1 . .
    C C28 0.60351(14) 1.04795(15) 0.59991(10) 0.0230(3) Uani d . 1 . .
    H H28 0.6235 1.0980 0.5313 0.028 Uiso calc R 1 . .
    C C24 0.59612(14) 0.67217(15) 0.96148(10) 0.0211(3) Uani d . 1 . .
    H H24 0.6697 0.6196 0.9262 0.025 Uiso calc R 1 . .
    C C22 0.40977(14) 0.89133(15) 0.96659(10) 0.0210(3) Uani d . 1 . .
    H H22 0.3519 0.9935 0.9349 0.025 Uiso calc R 1 . .
    C C1 -0.20867(14) 0.54005(15) 1.35782(10) 0.0222(3) Uani d . 1 . .
    H H1 -0.3061 0.5581 1.3835 0.027 Uiso calc R 1 . .
    C C2 -0.18962(14) 0.61497(15) 1.25624(10) 0.0206(3) Uani d . 1 . .
    H H2 -0.2717 0.6841 1.2144 0.025 Uiso calc R 1 . .
    C C3 -0.04783(14) 0.58719(14) 1.21624(10) 0.0188(3) Uani d . 1 . .
    C C4 0.06828(14) 0.48702(15) 1.28198(10) 0.0204(3) Uani d . 1 . .
    H H4 0.1664 0.4647 1.2580 0.025 Uiso calc R 1 . .
    C C5 0.03846(14) 0.42042(15) 1.38280(10) 0.0218(3) Uani d . 1 . .
    H H5 0.1193 0.3543 1.4270 0.026 Uiso calc R 1 . .
    C C6 -0.02146(13) 0.66572(15) 1.10832(10) 0.0190(3) Uani d . 1 . .
    C C7 -0.09684(14) 0.86669(15) 0.96277(10) 0.0207(3) Uani d . 1 . .
    H H7 -0.1671 0.9585 0.9265 0.025 Uiso calc R 1 . .
    C C8 0.02937(13) 0.81303(14) 0.91253(10) 0.0191(3) Uani d . 1 . .
    C C9 0.12654(14) 0.67759(15) 0.97125(10) 0.0224(3) Uani d . 1 . .
    H H9 0.2138 0.6359 0.9407 0.027 Uiso calc R 1 . .
    C C10 0.05403(13) 0.89220(15) 0.80502(10) 0.0192(3) Uani d . 1 . .
    C C11 0.00409(13) 1.05394(15) 0.76275(10) 0.0203(3) Uani d . 1 . .
    H H11 -0.0429 1.1139 0.8045 0.024 Uiso calc R 1 . .
    C C12 0.02259(14) 1.12719(15) 0.66058(10) 0.0217(3) Uani d . 1 . .
    H H12 -0.0111 1.2368 0.6330 0.026 Uiso calc R 1 . .
    C C13 0.09030(14) 1.04032(16) 0.59868(10) 0.0223(3) Uani d . 1 . .
    H H13 0.1021 1.0903 0.5287 0.027 Uiso calc R 1 . .
    C C14 0.14063(14) 0.88000(15) 0.63960(10) 0.0227(3) Uani d . 1 . .
    H H14 0.1872 0.8206 0.5974 0.027 Uiso calc R 1 . .
    C C15 0.12309(13) 0.80658(15) 0.74159(10) 0.0202(3) Uani d . 1 . .
    H H15 0.1582 0.6971 0.7689 0.024 Uiso calc R 1 . .
    C C29 0.71673(14) 0.94102(15) 0.66453(10) 0.0221(3) Uani d . 1 . .
    H H29 0.8144 0.9178 0.6400 0.027 Uiso calc R 1 . .
    C C30 0.68821(13) 0.86809(15) 0.76430(10) 0.0197(3) Uani d . 1 . .
    H H30 0.7664 0.7944 0.8077 0.024 Uiso calc R 1 . .
    C C25 0.54460(14) 0.90173(15) 0.80227(10) 0.0186(3) Uani d . 1 . .
    C C26 0.43120(14) 1.00916(15) 0.73613(10) 0.0203(3) Uani d . 1 . .
    H H26 0.3332 1.0326 0.7601 0.024 Uiso calc R 1 . .
    C C27 0.46033(15) 1.08163(15) 0.63604(10) 0.0230(3) Uani d . 1 . .
    H H27 0.3825 1.1545 0.5919 0.028 Uiso calc R 1 . .
    C C23 0.51637(13) 0.82266(15) 0.90904(10) 0.0184(3) Uani d . 1 . .
    N N6 0.57446(11) 0.59835(13) 1.05838(8) 0.0210(3) Uani d . 1 . .
    C C21 0.46901(13) 0.67626(15) 1.10567(10) 0.0187(3) Uani d . 1 . .
    N N5 0.38525(12) 0.82082(12) 1.06340(8) 0.0211(3) Uani d . 1 . .
    C C18 0.44441(13) 0.59364(15) 1.21314(10) 0.0186(3) Uani d . 1 . .
    C C19 0.49348(13) 0.43229(15) 1.25172(10) 0.0203(3) Uani d . 1 . .
    H H19 0.5441 0.3745 1.2097 0.024 Uiso calc R 1 . .
    C C20 0.46761(14) 0.35763(15) 1.35169(10) 0.0215(3) Uani d . 1 . .
    H H20 0.4998 0.2476 1.3760 0.026 Uiso calc R 1 . .
    N N4 0.39970(12) 0.43088(13) 1.41673(8) 0.0238(3) Uani d . 1 . .
    C C16 0.35492(14) 0.58659(16) 1.37925(10) 0.0231(3) Uani d . 1 . .
    H H16 0.3079 0.6415 1.4238 0.028 Uiso calc R 1 . .
    C C17 0.37312(13) 0.67179(16) 1.27954(10) 0.0207(3) Uani d . 1 . .
    H H17 0.3377 0.7816 1.2568 0.025 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    N1 0.0246(6) 0.0248(6) 0.0228(6) -0.0064(5) -0.0001(5) -0.0092(5)
    N2 0.0197(5) 0.0236(6) 0.0209(6) -0.0007(5) -0.0027(4) -0.0095(5)
    N3 0.0199(5) 0.0226(6) 0.0238(6) -0.0003(5) 0.0001(5) -0.0071(5)
    C28 0.0266(7) 0.0257(7) 0.0181(7) -0.0088(6) 0.0001(5) -0.0070(6)
    C24 0.0192(6) 0.0235(7) 0.0211(7) -0.0017(5) -0.0004(5) -0.0104(6)
    C22 0.0198(6) 0.0187(6) 0.0229(7) -0.0011(5) -0.0013(5) -0.0068(5)
    C1 0.0192(6) 0.0252(7) 0.0250(7) -0.0050(5) 0.0014(5) -0.0119(6)
    C2 0.0174(6) 0.0218(7) 0.0243(7) -0.0032(5) -0.0030(5) -0.0102(6)
    C3 0.0191(6) 0.0176(6) 0.0215(7) -0.0033(5) -0.0019(5) -0.0090(5)
    C4 0.0173(6) 0.0208(6) 0.0254(7) -0.0033(5) -0.0016(5) -0.0108(6)
    C5 0.0205(6) 0.0209(6) 0.0234(7) -0.0029(5) -0.0046(5) -0.0070(6)
    C6 0.0165(6) 0.0191(6) 0.0225(7) -0.0019(5) -0.0035(5) -0.0094(6)
    C7 0.0199(6) 0.0213(7) 0.0197(7) -0.0001(5) -0.0047(5) -0.0078(5)
    C8 0.0182(6) 0.0194(7) 0.0212(7) -0.0025(5) -0.0035(5) -0.0094(6)
    C9 0.0180(6) 0.0250(7) 0.0225(7) -0.0012(5) 0.0010(5) -0.0080(6)
    C10 0.0135(6) 0.0229(7) 0.0225(7) -0.0037(5) -0.0025(5) -0.0090(6)
    C11 0.0171(6) 0.0225(7) 0.0230(7) -0.0028(5) -0.0029(5) -0.0106(6)
    C12 0.0194(6) 0.0208(6) 0.0247(7) -0.0041(5) -0.0049(5) -0.0064(6)
    C13 0.0211(6) 0.0283(7) 0.0191(7) -0.0085(6) -0.0010(5) -0.0075(6)
    C14 0.0187(6) 0.0285(7) 0.0257(7) -0.0066(5) 0.0013(5) -0.0145(6)
    C15 0.0160(6) 0.0193(6) 0.0256(7) -0.0026(5) -0.0017(5) -0.0085(6)
    C29 0.0200(6) 0.0279(7) 0.0228(7) -0.0077(6) 0.0017(5) -0.0128(6)
    C30 0.0167(6) 0.0221(7) 0.0206(7) -0.0016(5) -0.0044(5) -0.0089(5)
    C25 0.0182(6) 0.0188(6) 0.0213(7) -0.0040(5) -0.0016(5) -0.0096(5)
    C26 0.0166(6) 0.0211(6) 0.0242(7) -0.0030(5) -0.0008(5) -0.0093(6)
    C27 0.0224(7) 0.0215(7) 0.0239(7) -0.0032(5) -0.0061(5) -0.0059(6)
    C23 0.0143(6) 0.0211(7) 0.0211(7) -0.0030(5) -0.0025(5) -0.0092(6)
    N6 0.0197(5) 0.0231(6) 0.0197(6) -0.0008(5) -0.0017(4) -0.0090(5)
    C21 0.0154(6) 0.0209(7) 0.0214(7) -0.0029(5) -0.0031(5) -0.0094(6)
    N5 0.0195(5) 0.0203(6) 0.0214(6) -0.0014(5) 0.0000(4) -0.0063(5)
    C18 0.0135(6) 0.0232(7) 0.0202(7) -0.0038(5) -0.0024(5) -0.0081(6)
    C19 0.0170(6) 0.0229(7) 0.0230(7) -0.0031(5) -0.0034(5) -0.0104(6)
    C20 0.0181(6) 0.0217(7) 0.0231(7) -0.0030(5) -0.0051(5) -0.0054(6)
    N4 0.0208(6) 0.0288(6) 0.0214(6) -0.0051(5) -0.0024(5) -0.0076(5)
    C16 0.0203(6) 0.0288(7) 0.0223(7) -0.0043(6) -0.0002(5) -0.0119(6)
    C17 0.0173(6) 0.0228(7) 0.0229(7) -0.0026(5) -0.0022(5) -0.0097(6)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    N1 C1 . . 1.3429(18) n
    N1 C5 . . 1.3451(17) n
    N2 C7 . . 1.3338(17) n
    N2 C6 . . 1.3445(17) n
    N3 C9 . . 1.3344(17) n
    N3 C6 . . 1.3474(16) n
    C28 C29 . . 1.3874(19) n
    C28 C27 . . 1.3935(19) n
    C28 H28 . . 0.95 ?
    C24 N6 . . 1.3341(17) n
    C24 C23 . . 1.3987(19) n
    C24 H24 . . 0.95 ?
    C22 N5 . . 1.3321(17) n
    C22 C23 . . 1.4010(18) n
    C22 H22 . . 0.95 ?
    C1 C2 . . 1.3861(18) n
    C1 H1 . . 0.95 ?
    C2 C3 . . 1.3982(18) n
    C2 H2 . . 0.95 ?
    C3 C4 . . 1.3924(19) n
    C3 C6 . . 1.4829(18) n
    C4 C5 . . 1.3847(18) n
    C4 H4 . . 0.95 ?
    C5 H5 . . 0.95 ?
    C7 C8 . . 1.3998(18) n
    C7 H7 . . 0.95 ?
    C8 C9 . . 1.3949(19) n
    C8 C10 . . 1.4757(18) n
    C9 H9 . . 0.95 ?
    C10 C15 . . 1.4027(18) n
    C10 C11 . . 1.4039(19) n
    C11 C12 . . 1.3890(18) n
    C11 H11 . . 0.95 ?
    C12 C13 . . 1.3904(18) n
    C12 H12 . . 0.95 ?
    C13 C14 . . 1.3911(19) n
    C13 H13 . . 0.95 ?
    C14 C15 . . 1.3854(18) n
    C14 H14 . . 0.95 ?
    C15 H15 . . 0.95 ?
    C29 C30 . . 1.3810(18) n
    C29 H29 . . 0.95 ?
    C30 C25 . . 1.4068(18) n
    C30 H30 . . 0.95 ?
    C25 C26 . . 1.3998(19) n
    C25 C23 . . 1.4746(18) n
    C26 C27 . . 1.3853(18) n
    C26 H26 . . 0.95 ?
    C27 H27 . . 0.95 ?
    N6 C21 . . 1.3446(16) n
    C21 N5 . . 1.3442(17) n
    C21 C18 . . 1.4825(18) n
    C18 C19 . . 1.3962(19) n
    C18 C17 . . 1.3970(18) n
    C19 C20 . . 1.3808(18) n
    C19 H19 . . 0.95 ?
    C20 N4 . . 1.3440(17) n
    C20 H20 . . 0.95 ?
    N4 C16 . . 1.3458(18) n
    C16 C17 . . 1.3871(19) n
    C16 H16 . . 0.95 ?
    C17 H17 . . 0.95 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C1 N1 C5 . . . 116.27(12) n
    C7 N2 C6 . . . 116.84(11) n
    C9 N3 C6 . . . 116.34(11) n
    C29 C28 C27 . . . 119.71(12) n
    C29 C28 H28 . . . 120.1 ?
    C27 C28 H28 . . . 120.1 ?
    N6 C24 C23 . . . 123.58(11) n
    N6 C24 H24 . . . 118.2 ?
    C23 C24 H24 . . . 118.2 ?
    N5 C22 C23 . . . 123.44(12) n
    N5 C22 H22 . . . 118.3 ?
    C23 C22 H22 . . . 118.3 ?
    N1 C1 C2 . . . 123.93(12) n
    N1 C1 H1 . . . 118 ?
    C2 C1 H1 . . . 118 ?
    C1 C2 C3 . . . 119.00(12) n
    C1 C2 H2 . . . 120.5 ?
    C3 C2 H2 . . . 120.5 ?
    C4 C3 C2 . . . 117.68(12) n
    C4 C3 C6 . . . 121.26(11) n
    C2 C3 C6 . . . 121.03(12) n
    C5 C4 C3 . . . 118.96(12) n
    C5 C4 H4 . . . 120.5 ?
    C3 C4 H4 . . . 120.5 ?
    N1 C5 C4 . . . 124.14(12) n
    N1 C5 H5 . . . 117.9 ?
    C4 C5 H5 . . . 117.9 ?
    N2 C6 N3 . . . 125.23(12) n
    N2 C6 C3 . . . 117.34(11) n
    N3 C6 C3 . . . 117.42(11) n
    N2 C7 C8 . . . 123.18(12) n
    N2 C7 H7 . . . 118.4 ?
    C8 C7 H7 . . . 118.4 ?
    C9 C8 C7 . . . 114.70(12) n
    C9 C8 C10 . . . 123.20(11) n
    C7 C8 C10 . . . 122.08(12) n
    N3 C9 C8 . . . 123.71(11) n
    N3 C9 H9 . . . 118.1 ?
    C8 C9 H9 . . . 118.1 ?
    C15 C10 C11 . . . 118.38(12) n
    C15 C10 C8 . . . 120.59(12) n
    C11 C10 C8 . . . 120.99(11) n
    C12 C11 C10 . . . 120.74(12) n
    C12 C11 H11 . . . 119.6 ?
    C10 C11 H11 . . . 119.6 ?
    C11 C12 C13 . . . 120.08(12) n
    C11 C12 H12 . . . 120 ?
    C13 C12 H12 . . . 120 ?
    C12 C13 C14 . . . 119.78(13) n
    C12 C13 H13 . . . 120.1 ?
    C14 C13 H13 . . . 120.1 ?
    C15 C14 C13 . . . 120.31(12) n
    C15 C14 H14 . . . 119.8 ?
    C13 C14 H14 . . . 119.8 ?
    C14 C15 C10 . . . 120.70(12) n
    C14 C15 H15 . . . 119.6 ?
    C10 C15 H15 . . . 119.6 ?
    C30 C29 C28 . . . 120.36(12) n
    C30 C29 H29 . . . 119.8 ?
    C28 C29 H29 . . . 119.8 ?
    C29 C30 C25 . . . 120.69(12) n
    C29 C30 H30 . . . 119.7 ?
    C25 C30 H30 . . . 119.7 ?
    C26 C25 C30 . . . 118.38(12) n
    C26 C25 C23 . . . 121.73(11) n
    C30 C25 C23 . . . 119.88(11) n
    C27 C26 C25 . . . 120.69(12) n
    C27 C26 H26 . . . 119.7 ?
    C25 C26 H26 . . . 119.7 ?
    C26 C27 C28 . . . 120.18(12) n
    C26 C27 H27 . . . 119.9 ?
    C28 C27 H27 . . . 119.9 ?
    C24 C23 C22 . . . 114.48(12) n
    C24 C23 C25 . . . 122.19(11) n
    C22 C23 C25 . . . 123.33(12) n
    C24 N6 C21 . . . 116.46(11) n
    N5 C21 N6 . . . 125.40(12) n
    N5 C21 C18 . . . 118.22(11) n
    N6 C21 C18 . . . 116.37(11) n
    C22 N5 C21 . . . 116.63(11) n
    C19 C18 C17 . . . 117.45(12) n
    C19 C18 C21 . . . 120.29(11) n
    C17 C18 C21 . . . 122.26(12) n
    C20 C19 C18 . . . 119.28(12) n
    C20 C19 H19 . . . 120.4 ?
    C18 C19 H19 . . . 120.4 ?
    N4 C20 C19 . . . 124.09(12) n
    N4 C20 H20 . . . 118 ?
    C19 C20 H20 . . . 118 ?
    C20 N4 C16 . . . 116.18(12) n
    N4 C16 C17 . . . 124.03(12) n
    N4 C16 H16 . . . 118 ?
    C17 C16 H16 . . . 118 ?
    C16 C17 C18 . . . 118.96(12) n
    C16 C17 H17 . . . 120.5 ?
    C18 C17 H17 . . . 120.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C5 N1 C1 C2 . . . . -0.23(18) ?
    N1 C1 C2 C3 . . . . 1.52(19) ?
    C1 C2 C3 C4 . . . . -1.28(18) ?
    C1 C2 C3 C6 . . . . -179.38(11) ?
    C2 C3 C4 C5 . . . . -0.09(18) ?
    C6 C3 C4 C5 . . . . 178.00(11) ?
    C1 N1 C5 C4 . . . . -1.28(19) ?
    C3 C4 C5 N1 . . . . 1.46(19) ?
    C7 N2 C6 N3 . . . . -0.15(18) ?
    C7 N2 C6 C3 . . . . 178.60(10)
                                 ?
    C9 N3 C6 N2 . . . . -0.02(19) ?
    C9 N3 C6 C3 . . . . -178.77(11) ?
    C4 C3 C6 N2 . . . . -158.60(12) ?
    C2 C3 C6 N2 . . . . 19.42(17) ?
    C4 C3 C6 N3 . . . . 20.25(17) ?
    C2 C3 C6 N3 . . . . -161.73(12) ?
    C6 N2 C7 C8 . . . . 0.11(18) ?
    N2 C7 C8 C9 . . . . 0.08(18) ?
    N2 C7 C8 C10 . . . . 178.41(11) ?
    C6 N3 C9 C8 . . . . 0.23(19) ?
    C7 C8 C9 N3 . . . . -0.26(19) ?
    C10 C8 C9 N3 . . . . -178.57(11) ?
    C9 C8 C10 C15 . . . . 33.47(18) ?
    C7 C8 C10 C15 . . . . -144.72(13) ?
    C9 C8 C10 C11 . . . . -148.99(13) ?
    C7 C8 C10 C11 . . . . 32.82(18) ?
    C15 C10 C11 C12 . . . . 0.05(18) ?
    C8 C10 C11 C12 . . . . -177.54(11) ?
    C10 C11 C12 C13 . . . . 0.43(18) ?
    C11 C12 C13 C14 . . . . -0.57(19) ?
    C12 C13 C14 C15 . . . . 0.24(19) ?
    C13 C14 C15 C10 . . . . 0.25(18) ?
    C11 C10 C15 C14 . . . . -0.39(18) ?
    C8 C10 C15 C14 . . . . 177.20(11) ?
    C27 C28 C29 C30 . . . . -0.06(19) ?
    C28 C29 C30 C25 . . . . -0.50(18) ?
    C29 C30 C25 C26 . . . . 0.86(18) ?
    C29 C30 C25 C23 . . . . -179.99(11) ?
    C30 C25 C26 C27 . . . . -0.67(18) ?
    C23 C25 C26 C27 . . . . -179.80(11) ?
    C25 C26 C27 C28 . . . . 0.13(18) ?
    C29 C28 C27 C26 . . . . 0.25(19) ?
    N6 C24 C23 C22 . . . . -0.22(18) ?
    N6 C24 C23 C25 . . . . 179.12(11) ?
    N5 C22 C23 C24 . . . . 0.14(18) ?
    N5 C22 C23 C25 . . . . -179.20(11) ?
    C26 C25 C23 C24 . . . . 148.58(13) ?
    C30 C25 C23 C24 . . . . -30.54(17) ?
    C26 C25 C23 C22 . . . . -32.13(18) ?
    C30 C25 C23 C22 . . . . 148.75(13) ?
    C23 C24 N6 C21 . . . . 0.22(18) ?
    C24 N6 C21 N5 . . . . -0.14(18) ?
    C24 N6 C21 C18 . . . . 179.60(10)
                                    ?
    C23 C22 N5 C21 . . . . -0.07(18) ?
    N6 C21 N5 C22 . . . . 0.07(19) ?
    C18 C21 N5 C22 . . . . -179.67(11) ?
    N5 C21 C18 C19 . . . . 160.88(12) ?
    N6 C21 C18 C19 . . . . -18.89(17) ?
    N5 C21 C18 C17 . . . . -19.43(18) ?
    N6 C21 C18 C17 . . . . 160.81(12) ?
    C17 C18 C19 C20 . . . . 1.14(18) ?
    C21 C18 C19 C20 . . . . -179.15(10) ?
    C18 C19 C20 N4 . . . . -1.45(19) ?
    C19 C20 N4 C16 . . . . 0.40(18) ?
    C20 N4 C16 C17 . . . . 0.95(19) ?
    N4 C16 C17 C18 . . . . -1.19(19) ?
    C19 C18 C17 C16 . . . . 0.08(18) ?
    C21 C18 C17 C16 . . . . -179.62(11) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C7 H7 N5 2_577 0.95 2.55 3.3818(18) 147 yes
    C9 H9 N6 2_667 0.95 2.56 3.4027(18) 148 yes
    C22 H22 N2 2_577 0.95 2.54 3.3784(18) 147 yes
    C24 H24 N3 2_667 0.95 2.56 3.4049(19) 149 yes
    C1 H1 Cg3 1_455 0.95 2.9132 3.5925(15) 129.44 yes
    C4 H4 Cg3 1_555 0.95 2.7227 3.4163(15) 130.43 yes
    C12 H12 Cg1 2_577 0.95 2.8866 3.5844(15) 131.20 yes
    C15 H15 Cg1 2_567 0.95 2.9211 3.5202(15) 122.19 yes
    C17 H17 Cg6 2_677 0.95 2.8361 3.5561(16) 133.33 yes
    C20 H20 Cg6 2_667 0.95 2.8512 3.5251(15) 128.80 yes
    C26 H26 Cg5 1_555 0.95 2.8576 3.5242(15) 128.10 yes
    C29 H29 Cg5 1_655 0.95 2.7709 3.4451(15) 128.64 yes
data_global
_journal_date_recd_electronic     2008-01-22
_journal_date_accepted     2008-02-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      3
_journal_page_first     o584
_journal_page_last     o584
_journal_paper_category     QO
_journal_coeditor_code     LH2593
_publ_contact_author_name     'Marie-Pierre Santoni'
_publ_contact_author_address
;
    D\'epartement de Chimie
    Universit\'e de Montr\'eal
    C.P. 6128, Succ. Centre-ville
    Montr\'eal, Qu\'ebec
    Canada H3C 3J7
;
_publ_contact_author_email     marie-pierre.santoni@umontreal.ca
_publ_contact_author_fax     '+1 514 343 7586'
_publ_contact_author_phone     '+1 514 343 6111 3990'
_publ_section_title
;
5-Phenyl-2-(4-pyridyl)pyrimidine
;
loop_
    _publ_author_name
    _publ_author_address
    'Santoni, Marie-Pierre C.'
;
       D\'epartement de Chimie
       Universit\'e de Montr\'eal
       CP 6128, Succ. Centre-ville,
       Montr\'eal, Qu\'ebec
       Canada H3C 3J7
;
    "Yu, Siu Hong"
;
       D\'epartement de Chimie
       Universit\'e de Montr\'eal
       CP 6128, Succ. Centre-ville,
       Montr\'eal, Qu\'ebec
       Canada H3C 3J7
;
    'Hanan, Garry S.'
;
       D\'epartement de Chimie
       Universit\'e de Montr\'eal
       CP 6128, Succ. Centre-ville,
       Montr\'eal, Qu\'ebec
       Canada H3C 3J7
;
    'Proust, Anna'
;
       Laboratoire de Chimie Inorganique et Mat\'eriaux Mol\'eculaires
       UMR 7071
       Universit\'e Pierre et Marie Curie
       Paris,
France
;
    'Hasenknopf, Bernold'
;
       Laboratoire de Chimie Inorganique et Mat\'eriaux Mol\'eculaires
       UMR 7071
       Universit\'e Pierre et Marie Curie
       Paris,
France
;