##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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.                                        #
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# 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 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
2,2',2''-[Nitrilotris(methylene-p-phenylene)]tribenzonitrile
;
_chemical_name_common     'Tris[4-(2-cyanophenyl)benzyl]amine'
_chemical_formula_moiety     'C42 H30 N4'
_chemical_formula_sum     'C42 H30 N4'
_chemical_formula_iupac     'C42 H30 N4'
_chemical_formula_weight     590.70
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     21.257(4)
_cell_length_b     15.085(3)
_cell_length_c     10.294(2)
_cell_angle_alpha     90.00
_cell_angle_beta     94.73(3)
_cell_angle_gamma     90.00
_cell_volume     3289.5(11)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7512
_cell_measurement_theta_min     3.1775
_cell_measurement_theta_max     27.485
_cell_measurement_temperature     298(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     'Colorless'
_exptl_crystal_size_max     0.27
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.193
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1240
_exptl_absorpt_coefficient_mu     0.071
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(CrystalClear; Rigaku, 2005)'
_exptl_absorpt_correction_T_min     0.985
_exptl_absorpt_correction_T_max     0.989
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Mercury2 (2x2 bin mode)'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     13.6612
_diffrn_reflns_number     32746
_diffrn_reflns_av_R_equivalents     0.0809
_diffrn_reflns_av_sigmaI/netI     0.0695
_diffrn_reflns_theta_min     3.18
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -27
_diffrn_reflns_limit_h_max     27
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² 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     7524
_reflns_number_gt     4007
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1307
_refine_ls_R_factor_gt     0.0651
_refine_ls_wR_factor_gt     0.1533
_refine_ls_wR_factor_ref     0.1874
_refine_ls_goodness_of_fit_ref     1.022
_refine_ls_restrained_S_all     1.027
_refine_ls_number_reflns     7524
_refine_ls_number_parameters     415
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.0804P)²+0.198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.171
_refine_diff_density_min     -0.238
_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' 0.0033 0.0016
                         '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' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2005)'
_computing_data_reduction     'CrystalClear (Rigaku, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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
    C C1 0.10835(14) 0.41593(18) 0.1399(3) 0.0704(7) Uani d . 1 . .
    C C2 0.04158(12) 0.40234(15) 0.1365(3) 0.0635(7) Uani d . 1 . .
    C C3 0.00882(16) 0.39289(18) 0.0152(3) 0.0819(9) Uani d . 1 . .
    H H3A 0.0302 0.3986 -0.0596 0.098 Uiso calc R 1 . .
    C C4 -0.05428(19) 0.3753(2) 0.0036(4) 0.0946(11) Uani d . 1 . .
    H H4A -0.0759 0.3692 -0.0781 0.114 Uiso calc R 1 . .
    C C5 -0.08530(15) 0.3669(2) 0.1143(4) 0.0947(11) Uani d . 1 . .
    H H5A -0.1283 0.3546 0.1068 0.114 Uiso calc R 1 . .
    C C6 -0.05411(12) 0.37614(18) 0.2376(3) 0.0818(9) Uani d . 1 . .
    H H6A -0.0763 0.3695 0.3113 0.098 Uiso calc R 1 . .
    C C7 0.01046(11) 0.39535(14) 0.2513(3) 0.0604(7) Uani d . 1 . .
    C C8 0.04395(10) 0.40436(15) 0.3830(3) 0.0576(6) Uani d . 1 . .
    C C9 0.08923(11) 0.46989(15) 0.4118(3) 0.0613(7) Uani d . 1 . .
    H H9A 0.0968 0.5120 0.3489 0.074 Uiso calc R 1 . .
    C C10 0.12276(11) 0.47328(16) 0.5310(3) 0.0623(7) Uani d . 1 . .
    H H10A 0.1529 0.5175 0.5470 0.075 Uiso calc R 1 . .
    C C11 0.11309(11) 0.41278(15) 0.6284(2) 0.0559(6) Uani d . 1 . .
    C C12 0.06633(12) 0.35033(17) 0.6025(3) 0.0706(7) Uani d . 1 . .
    H H12A 0.0572 0.3105 0.6673 0.085 Uiso calc R 1 . .
    C C13 0.03285(12) 0.34602(17) 0.4821(3) 0.0720(8) Uani d . 1 . .
    H H13A 0.0020 0.3027 0.4671 0.086 Uiso calc R 1 . .
    C C14 0.15284(11) 0.41551(17) 0.7558(2) 0.0621(7) Uani d . 1 . .
    H H14A 0.1525 0.4752 0.7909 0.074 Uiso calc R 1 . .
    H H14B 0.1348 0.3762 0.8174 0.074 Uiso calc R 1 . .
    C C15 0.25982(12) 0.41470(14) 0.8554(2) 0.0545(6) Uani d . 1 . .
    H H15A 0.3000 0.3845 0.8533 0.065 Uiso calc R 1 . .
    H H15B 0.2409 0.3958 0.9334 0.065 Uiso calc R 1 . .
    C C16 0.27119(10) 0.51310(14) 0.8625(2) 0.0499(6) Uani d . 1 . .
    C C17 0.29125(16) 0.55906(17) 0.7584(2) 0.0854(9) Uani d . 1 . .
    H H17A 0.2969 0.5288 0.6815 0.103 Uiso calc R 1 . .
    C C18 0.30323(16) 0.64887(17) 0.7647(2) 0.0843(9) Uani d . 1 . .
    H H18A 0.3166 0.6781 0.6923 0.101 Uiso calc R 1 . .
    C C19 0.29559(10) 0.69558(14) 0.8768(2) 0.0471(5) Uani d . 1 . .
    C C20 0.27620(13) 0.64986(16) 0.9803(2) 0.0674(7) Uani d . 1 . .
    H H20A 0.2710 0.6800 1.0575 0.081 Uiso calc R 1 . .
    C C21 0.26400(12) 0.56002(16) 0.9737(2) 0.0641(7) Uani d . 1 . .
    H H21A 0.2507 0.5310 1.0463 0.077 Uiso calc R 1 . .
    C C22 0.31100(10) 0.79189(13) 0.8858(2) 0.0458(5) Uani d . 1 . .
    C C23 0.37045(12) 0.82099(15) 0.9309(2) 0.0615(7) Uani d . 1 . .
    H H23A 0.4012 0.7794 0.9571 0.074 Uiso calc R 1 . .
    C C24 0.38549(13) 0.90998(16) 0.9382(2) 0.0641(7) Uani d . 1 . .
    H H24A 0.4260 0.9275 0.9682 0.077 Uiso calc R 1 . .
    C C25 0.34097(13) 0.97222(16) 0.9014(2) 0.0601(6) Uani d . 1 . .
    H H25A 0.3511 1.0322 0.9065 0.072 Uiso calc R 1 . .
    C C26 0.28152(13) 0.94626(15) 0.8570(3) 0.0657(7) Uani d . 1 . .
    H H26A 0.2512 0.9886 0.8318 0.079 Uiso calc R 1 . .
    C C27 0.26623(11) 0.85714(15) 0.8493(2) 0.0556(6) Uani d . 1 . .
    C C28 0.20387(15) 0.83188(18) 0.8029(3) 0.0873(10) Uani d . 1 . .
    C C29 0.22125(11) 0.29298(14) 0.7186(2) 0.0548(6) Uani d . 1 . .
    H H29A 0.1867 0.2761 0.6561 0.066 Uiso calc R 1 . .
    H H29B 0.2154 0.2627 0.7998 0.066 Uiso calc R 1 . .
    C C30 0.28224(10) 0.26225(13) 0.6692(2) 0.0456(5) Uani d . 1 . .
    C C31 0.31594(11) 0.31379(14) 0.5885(2) 0.0570(6) Uani d . 1 . .
    H H31A 0.3017 0.3707 0.5672 0.068 Uiso calc R 1 . .
    C C32 0.37013(11) 0.28319(15) 0.5387(2) 0.0572(6) Uani d . 1 . .
    H H32A 0.3920 0.3197 0.4852 0.069 Uiso calc R 1 . .
    C C33 0.39231(10) 0.19792(14) 0.5679(2) 0.0455(5) Uani d . 1 . .
    C C34 0.35817(10) 0.14595(13) 0.6485(2) 0.0472(5) Uani d . 1 . .
    H H34A 0.3717 0.0886 0.6689 0.057 Uiso calc R 1 . .
    C C35 0.30462(10) 0.17814(13) 0.6985(2) 0.0473(5) Uani d . 1 . .
    H H35A 0.2830 0.1423 0.7534 0.057 Uiso calc R 1 . .
    C C36 0.44926(10) 0.16442(13) 0.5103(2) 0.0480(5) Uani d . 1 . .
    C C37 0.45515(12) 0.17505(16) 0.3787(3) 0.0653(7) Uani d . 1 . .
    H H37A 0.4230 0.2033 0.3276 0.078 Uiso calc R 1 . .
    C C38 0.50730(14) 0.14503(19) 0.3209(3) 0.0791(8) Uani d . 1 . .
    H H38A 0.5099 0.1531 0.2319 0.095 Uiso calc R 1 . .
    C C39 0.55515(13) 0.10347(17) 0.3934(3) 0.0745(8) Uani d . 1 . .
    H H39A 0.5903 0.0836 0.3539 0.089 Uiso calc R 1 . .
    C C40 0.55158(11) 0.09101(15) 0.5233(3) 0.0654(7) Uani d . 1 . .
    H H40A 0.5842 0.0625 0.5726 0.078 Uiso calc R 1 . .
    C C41 0.49847(11) 0.12139(14) 0.5828(2) 0.0568(5) Uani d U 1 . .
    C C42 0.49593(11) 0.10864(16) 0.7198(3) 0.0615(5) Uani d U 1 . .
    N N1 0.21846(8) 0.38865(11) 0.74051(18) 0.0498(5) Uani d . 1 . .
    N N2 0.49418(13) 0.09735(19) 0.8305(3) 0.1000(9) Uani d . 1 . .
    N N3 0.15370(15) 0.8150(2) 0.7631(4) 0.1453(15) Uani d . 1 . .
    N N4 0.16140(12) 0.42632(19) 0.1407(3) 0.0936(8) Uani d . 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 N4 . 1.138(3) ?
    C1 C2 . 1.432(4) ?
    C2 C3 . 1.386(4) ?
    C2 C7 . 1.406(4) ?
    C3 C4 . 1.363(4) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.368(5) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.390(4) ?
    C5 H5A . 0.9300 ?
    C6 C7 . 1.399(3) ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.485(4) ?
    C8 C13 . 1.382(4) ?
    C8 C9 . 1.394(3) ?
    C9 C10 . 1.369(3) ?
    C9 H9A . 0.9300 ?
    C10 C11 . 1.383(3) ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.379(3) ?
    C11 C14 . 1.501(3) ?
    C12 C13 . 1.379(4) ?
    C12 H12A . 0.9300 ?
    C13 H13A . 0.9300 ?
    C14 N1 . 1.473(3) ?
    C14 H14A . 0.9700 ?
    C14 H14B . 0.9700 ?
    C15 N1 . 1.468(3) ?
    C15 C16 . 1.505(3) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 C21 . 1.365(3) ?
    C16 C17 . 1.374(3) ?
    C17 C18 . 1.379(3) ?
    C17 H17A . 0.9300 ?
    C18 C19 . 1.373(3) ?
    C18 H18A . 0.9300 ?
    C19 C20 . 1.361(3) ?
    C19 C22 . 1.490(3) ?
    C20 C21 . 1.380(3) ?
    C20 H20A . 0.9300 ?
    C21 H21A . 0.9300 ?
    C22 C23 . 1.381(3) ?
    C22 C27 . 1.399(3) ?
    C23 C24 . 1.381(3) ?
    C23 H23A . 0.9300 ?
    C24 C25 . 1.364(3) ?
    C24 H24A . 0.9300 ?
    C25 C26 . 1.365(3) ?
    C25 H25A . 0.9300 ?
    C26 C27 . 1.384(3) ?
    C26 H26A . 0.9300 ?
    C27 C28 . 1.424(4) ?
    C28 N3 . 1.139(4) ?
    C29 N1 . 1.463(3) ?
    C29 C30 . 1.504(3) ?
    C29 H29A . 0.9700 ?
    C29 H29B . 0.9700 ?
    C30 C35 . 1.380(3) ?
    C30 C31 . 1.380(3) ?
    C31 C32 . 1.379(3) ?
    C31 H31A . 0.9300 ?
    C32 C33 . 1.394(3) ?
    C32 H32A . 0.9300 ?
    C33 C34 . 1.388(3) ?
    C33 C36 . 1.480(3) ?
    C34 C35 . 1.376(3) ?
    C34 H34A . 0.9300 ?
    C35 H35A . 0.9300 ?
    C36 C37 . 1.380(3) ?
    C36 C41 . 1.394(3) ?
    C37 C38 . 1.377(3) ?
    C37 H37A . 0.9300 ?
    C38 C39 . 1.364(4) ?
    C38 H38A . 0.9300 ?
    C39 C40 . 1.358(4) ?
    C39 H39A . 0.9300 ?
    C40 C41 . 1.405(3) ?
    C40 H40A . 0.9300 ?
    C41 C42 . 1.429(4) ?
    C42 N2 . 1.156(3) ?
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_3
    _geom_angle
    _geom_angle_publ_flag
    N4 C1 C2 . . 179.0(3) ?
    C3 C2 C7 . . 120.9(3) ?
    C3 C2 C1 . . 117.4(3) ?
    C7 C2 C1 . . 121.7(2) ?
    C4 C3 C2 . . 121.1(3) ?
    C4 C3 H3A . . 119.5 ?
    C2 C3 H3A . . 119.5 ?
    C3 C4 C5 . . 119.0(3) ?
    C3 C4 H4A . . 120.5 ?
    C5 C4 H4A . . 120.5 ?
    C4 C5 C6 . . 121.7(3) ?
    C4 C5 H5A . . 119.2 ?
    C6 C5 H5A . . 119.2 ?
    C5 C6 C7 . . 120.2(3) ?
    C5 C6 H6A . . 119.9 ?
    C7 C6 H6A . . 119.9 ?
    C6 C7 C2 . . 117.2(3) ?
    C6 C7 C8 . . 120.3(3) ?
    C2 C7 C8 . . 122.5(2) ?
    C13 C8 C9 . . 116.9(2) ?
    C13 C8 C7 . . 121.1(2) ?
    C9 C8 C7 . . 121.9(2) ?
    C10 C9 C8 . . 121.1(2) ?
    C10 C9 H9A . . 119.5 ?
    C8 C9 H9A . . 119.5 ?
    C9 C10 C11 . . 121.8(2) ?
    C9 C10 H10A . . 119.1 ?
    C11 C10 H10A . . 119.1 ?
    C12 C11 C10 . . 117.3(2) ?
    C12 C11 C14 . . 122.1(2) ?
    C10 C11 C14 . . 120.5(2) ?
    C13 C12 C11 . . 121.0(3) ?
    C13 C12 H12A . . 119.5 ?
    C11 C12 H12A . . 119.5 ?
    C12 C13 C8 . . 121.8(2) ?
    C12 C13 H13A . . 119.1 ?
    C8 C13 H13A . . 119.1 ?
    N1 C14 C11 . . 111.64(19) ?
    N1 C14 H14A . . 109.3 ?
    C11 C14 H14A . . 109.3 ?
    N1 C14 H14B . . 109.3 ?
    C11 C14 H14B . . 109.3 ?
    H14A C14 H14B . . 108.0 ?
    N1 C15 C16 . . 112.73(17) ?
    N1 C15 H15A . . 109.0 ?
    C16 C15 H15A . . 109.0 ?
    N1 C15 H15B . . 109.0 ?
    C16 C15 H15B . . 109.0 ?
    H15A C15 H15B . . 107.8 ?
    C21 C16 C17 . . 117.1(2) ?
    C21 C16 C15 . . 121.6(2) ?
    C17 C16 C15 . . 121.3(2) ?
    C16 C17 C18 . . 121.8(2) ?
    C16 C17 H17A . . 119.1 ?
    C18 C17 H17A . . 119.1 ?
    C19 C18 C17 . . 120.6(2) ?
    C19 C18 H18A . . 119.7 ?
    C17 C18 H18A . . 119.7 ?
    C20 C19 C18 . . 117.5(2) ?
    C20 C19 C22 . . 121.6(2) ?
    C18 C19 C22 . . 120.8(2) ?
    C19 C20 C21 . . 121.8(2) ?
    C19 C20 H20A . . 119.1 ?
    C21 C20 H20A . . 119.1 ?
    C16 C21 C20 . . 121.1(2) ?
    C16 C21 H21A . . 119.5 ?
    C20 C21 H21A . . 119.5 ?
    C23 C22 C27 . . 116.7(2) ?
    C23 C22 C19 . . 121.39(19) ?
    C27 C22 C19 . . 121.9(2) ?
    C24 C23 C22 . . 121.9(2) ?
    C24 C23 H23A . . 119.0 ?
    C22 C23 H23A . . 119.0 ?
    C25 C24 C23 . . 120.1(2) ?
    C25 C24 H24A . . 119.9 ?
    C23 C24 H24A . . 119.9 ?
    C24 C25 C26 . . 119.8(2) ?
    C24 C25 H25A . . 120.1 ?
    C26 C25 H25A . . 120.1 ?
    C25 C26 C27 . . 120.3(2) ?
    C25 C26 H26A . . 119.9 ?
    C27 C26 H26A . . 119.9 ?
    C26 C27 C22 . . 121.1(2) ?
    C26 C27 C28 . . 119.1(2) ?
    C22 C27 C28 . . 119.7(2) ?
    N3 C28 C27 . . 177.1(3) ?
    N1 C29 C30 . . 113.78(18) ?
    N1 C29 H29A . . 108.8 ?
    C30 C29 H29A . . 108.8 ?
    N1 C29 H29B . . 108.8 ?
    C30 C29 H29B . . 108.8 ?
    H29A C29 H29B . . 107.7 ?
    C35 C30 C31 . . 117.6(2) ?
    C35 C30 C29 . . 120.0(2) ?
    C31 C30 C29 . . 122.31(19) ?
    C32 C31 C30 . . 121.8(2) ?
    C32 C31 H31A . . 119.1 ?
    C30 C31 H31A . . 119.1 ?
    C31 C32 C33 . . 120.4(2) ?
    C31 C32 H32A . . 119.8 ?
    C33 C32 H32A . . 119.8 ?
    C34 C33 C32 . . 117.8(2) ?
    C34 C33 C36 . . 122.11(19) ?
    C32 C33 C36 . . 120.1(2) ?
    C35 C34 C33 . . 120.90(19) ?
    C35 C34 H34A . . 119.6 ?
    C33 C34 H34A . . 119.6 ?
    C34 C35 C30 . . 121.6(2) ?
    C34 C35 H35A . . 119.2 ?
    C30 C35 H35A . . 119.2 ?
    C37 C36 C41 . . 117.1(2) ?
    C37 C36 C33 . . 119.8(2) ?
    C41 C36 C33 . . 123.1(2) ?
    C38 C37 C36 . . 121.8(3) ?
    C38 C37 H37A . . 119.1 ?
    C36 C37 H37A . . 119.1 ?
    C39 C38 C37 . . 120.4(3) ?
    C39 C38 H38A . . 119.8 ?
    C37 C38 H38A . . 119.8 ?
    C40 C39 C38 . . 120.2(3) ?
    C40 C39 H39A . . 119.9 ?
    C38 C39 H39A . . 119.9 ?
    C39 C40 C41 . . 119.8(2) ?
    C39 C40 H40A . . 120.1 ?
    C41 C40 H40A . . 120.1 ?
    C36 C41 C40 . . 120.8(2) ?
    C36 C41 C42 . . 120.2(2) ?
    C40 C41 C42 . . 118.9(2) ?
    N2 C42 C41 . . 179.2(3) ?
    C29 N1 C15 . . 111.04(17) ?
    C29 N1 C14 . . 109.79(17) ?
    C15 N1 C14 . . 110.46(18) ?
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
    C4 H4A N3 2_545 0.93 2.55 3.446(5) 161.7
    C24 H24A N2 3_667 0.93 2.59 3.350(4) 138.7
data_global
_journal_date_recd_electronic     2008-08-29
_journal_date_accepted     2008-09-16
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue     10
_journal_page_first     o1980
_journal_page_last     o1980
_journal_paper_category     QO
_journal_coeditor_code     PV2103
_publ_contact_author_name     'Dr Li-Zhuang Chen'
_publ_contact_author_address
;
Ordered Matter Science Research Center, College of Chemistry and Chemical
Engineering, Southeast University,
Nanjing 210096, People's Republic of China.
;
_publ_contact_author_email     clz1977@sina.com
_publ_contact_author_fax     '862583594724'
_publ_contact_author_phone     '862583594724'
_publ_section_title
;
2,2',2''-[Nitrilotris(methylene-p-phenylene)]tribenzonitrile
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Chen, Li-Zhuang' .
;
Ordered Matter Science Research Center
College of Chemistry and Chemical Engineering
Southeast University
Nanjing 210096
People's Republic of China
;
