##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# 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/  #
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data_global
_audit_creation_method     'SHELXL-97 and subsequent manual editing'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2009-09-21
_journal_date_accepted     2009-10-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     11
_journal_page_first     o2726
_journal_page_last     o2727
_journal_paper_category     QO
_journal_coeditor_code     SU2147
loop_
    _publ_contact_author_name
    _publ_contact_author_address
    _publ_contact_author_email
    _publ_contact_author_fax
    _publ_contact_author_phone
    'Franz Werner'
;
Vienna University of Technology
Institute of Applied Synthetic Chemistry
Getreidemarkt 9/163
1060 Vienna
Austria
;
;
fwerner@mail.zserv.tuwien.ac.at
;
 '+43 1 58801 16299' '+43 1 58801 15357'
    'Miki Hasegawa'
;
Aoyama-Gakuin University
College of Science and Engineering
Department of Chemistry and Biological Science
5-10-1 Fuchinobe
Sagamihara
Kanagawa 229-8558
Japan
;
;
hasemiki@chem.aoyama.ac.jp
;
 '+81 42 759 6221' '+81 42 759 6221'
_publ_section_title
;
(1R,2R)-1,2-Diphenyl-1,2-bis(1H-tetrazol-1-yl)ethane
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Werner, Franz'
;
Present address: Vienna University of Technology
Institute of Applied Synthetic Chemistry, Getreidemarkt 9/163, 1060 Vienna,
Austria.
;
;
Aoyama--Gakuin University
College of Science and Engineering
Department of Chemistry and Biological Science
5-10-1 Fuchinobe
Sagamihara
Kanagawa 229-8558
Japan
;
    'Mereiter, Kurt' .
;Vienna University of Technology
Institute of Chemical Technologies and Analytics
Getreidemarkt 9/164
1060 Vienna
Austria
;
    'Tokuno, Kenji' .
;Aoyama-Gakuin University
College of Science and Engineering
Department of Chemistry and Biological Science
5-10-1 Fuchinobe
Sagamihara
Kanagawa 229-8558
Japan
;
    'Inagaki, Yuki' .
;Aoyama-Gakuin University
College of Science and Engineering
Department of Chemistry and Biological Science
5-10-1 Fuchinobe
Sagamihara
Kanagawa 229-8558
Japan
;
    'Hasegawa, Miki' .
;Aoyama-Gakuin University
College of Science and Engineering
Department of Chemistry and Biological Science
5-10-1 Fuchinobe
Sagamihara
Kanagawa 229-8558
Japan
;
data_I
_chemical_name_systematic
;
(1R,2R)-1,2-Diphenyl-1,2-bis(1H-tetrazol-1-yl)ethane
;
_chemical_name_common     '1321 R,R-DPEDAditz'
_chemical_formula_moiety     'C16 H14 N8'
_chemical_formula_sum     'C16 H14 N8'
_chemical_formula_iupac     'C16 H14 N8'
_chemical_formula_weight     318.35
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     8.3088(4)
_cell_length_b     11.2802(6)
_cell_length_c     16.5187(9)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1548.21(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6154
_cell_measurement_theta_min     2.47
_cell_measurement_theta_max     29.96
_cell_measurement_temperature     100(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.65
_exptl_crystal_size_mid     0.55
_exptl_crystal_size_min     0.46
_exptl_crystal_density_diffrn     1.366
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     664
_exptl_absorpt_coefficient_mu     0.090
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min     0.86
_exptl_absorpt_correction_T_max     0.96
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(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     'Bruker SMART APEX CCD'
_diffrn_measurement_method     'ω and φ'
_diffrn_reflns_number     17102
_diffrn_reflns_av_R_equivalents     0.0184
_diffrn_reflns_av_sigmaI/netI     0.0114
_diffrn_reflns_theta_min     2.47
_diffrn_reflns_theta_max     29.97
_diffrn_reflns_theta_full     29.97
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     23
_diffrn_standards_decay_%     0
_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     2551
_reflns_number_gt     2475
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0357
_refine_ls_R_factor_gt     0.0348
_refine_ls_wR_factor_gt     0.0908
_refine_ls_wR_factor_ref     0.0916
_refine_ls_goodness_of_fit_ref     1.102
_refine_ls_restrained_S_all     1.102
_refine_ls_number_reflns     2551
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0636P)²+0.1943P] 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     0.334
_refine_diff_density_min     -0.297
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details
          'known from the chirality of the precursor used; Friedel pairs merged'
_refine_ls_abs_structure_Flack     ?
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     'SMART (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (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
    N N1 0.98462(13) 0.55207(9) 0.07313(6) 0.01376(19) Uani d . 1 . .
    N N2 1.00108(15) 0.64765(10) 0.02443(7) 0.0189(2) Uani d . 1 . .
    N N3 1.14022(15) 0.63675(11) -0.01065(7) 0.0210(2) Uani d . 1 . .
    N N4 1.21530(15) 0.53546(11) 0.01269(7) 0.0220(2) Uani d . 1 . .
    N N5 0.85774(13) 0.73023(9) 0.18013(6) 0.0135(2) Uani d . 1 . .
    N N6 0.90650(14) 0.71246(10) 0.25717(6) 0.0176(2) Uani d . 1 . .
    N N7 0.99083(15) 0.80496(10) 0.27687(7) 0.0192(2) Uani d . 1 . .
    N N8 0.99906(15) 0.88385(10) 0.21407(7) 0.0200(2) Uani d . 1 . .
    C C1 1.11653(16) 0.48451(12) 0.06448(8) 0.0189(2) Uani d . 1 . .
    H H1 1.1356 0.4115 0.0915 0.023 Uiso calc R 1 . .
    C C2 0.83462(14) 0.52879(10) 0.11786(7) 0.0125(2) Uani d . 1 . .
    H H2 0.8613 0.4869 0.1695 0.015 Uiso calc R 1 . .
    C C3 0.74954(14) 0.64654(10) 0.13802(7) 0.0123(2) Uani d . 1 . .
    H H3 0.7171 0.6840 0.0856 0.015 Uiso calc R 1 . .
    C C4 0.91482(17) 0.83523(11) 0.15502(8) 0.0173(2) Uani d . 1 . .
    H H4 0.8974 0.8691 0.1031 0.021 Uiso calc R 1 . .
    C C5 0.72240(15) 0.45132(11) 0.06816(7) 0.0141(2) Uani d . 1 . .
    C C6 0.69622(17) 0.47520(12) -0.01377(7) 0.0175(2) Uani d . 1 . .
    H H6 0.7531 0.5380 -0.0393 0.021 Uiso calc R 1 . .
    C C7 0.58752(18) 0.40772(13) -0.05813(8) 0.0214(3) Uani d . 1 . .
    H H7 0.5714 0.4236 -0.1140 0.026 Uiso calc R 1 . .
    C C8 0.50251(19) 0.31696(12) -0.02063(9) 0.0237(3) Uani d . 1 . .
    H H8 0.4270 0.2715 -0.0507 0.028 Uiso calc R 1 . .
    C C9 0.52807(18) 0.29277(12) 0.06099(9) 0.0239(3) Uani d . 1 . .
    H H9 0.4699 0.2308 0.0867 0.029 Uiso calc R 1 . .
    C C10 0.63881(17) 0.35930(11) 0.10515(8) 0.0193(2) Uani d . 1 . .
    H H10 0.6572 0.3417 0.1606 0.023 Uiso calc R 1 . .
    C C11 0.59769(15) 0.62608(11) 0.18692(7) 0.0144(2) Uani d . 1 . .
    C C12 0.45409(17) 0.67425(12) 0.15886(8) 0.0188(3) Uani d . 1 . .
    H H12 0.4529 0.7189 0.1101 0.023 Uiso calc R 1 . .
    C C13 0.31198(17) 0.65725(13) 0.20212(9) 0.0240(3) Uani d . 1 . .
    H H13 0.2144 0.6909 0.1830 0.029 Uiso calc R 1 . .
    C C14 0.31241(18) 0.59140(14) 0.27300(9) 0.0257(3) Uani d . 1 . .
    H H14 0.2155 0.5804 0.3026 0.031 Uiso calc R 1 . .
    C C15 0.45537(19) 0.54143(13) 0.30064(9) 0.0249(3) Uani d . 1 . .
    H H15 0.4555 0.4953 0.3487 0.030 Uiso calc R 1 . .
    C C16 0.59844(17) 0.55868(12) 0.25815(8) 0.0198(3) Uani d . 1 . .
    H H16 0.6959 0.5249 0.2774 0.024 Uiso calc R 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
    N1 C1 . 1.3425(16) ?
    N1 N2 . 1.3521(14) ?
    N1 C2 . 1.4725(15) ?
    N2 N3 . 1.2991(16) ?
    N3 N4 . 1.3577(17) ?
    N4 C1 . 1.3176(17) ?
    N5 C4 . 1.3416(16) ?
    N5 N6 . 1.3504(14) ?
    N5 C3 . 1.4777(15) ?
    N6 N7 . 1.2984(16) ?
    N7 N8 . 1.3685(15) ?
    N8 C4 . 1.3199(17) ?
    C1 H1 . 0.9500 ?
    C2 C5 . 1.5188(16) ?
    C2 C3 . 1.5410(16) ?
    C2 H2 . 1.0000 ?
    C3 C11 . 1.5158(17) ?
    C3 H3 . 1.0000 ?
    C4 H4 . 0.9500 ?
    C5 C10 . 1.3903(17) ?
    C5 C6 . 1.3971(16) ?
    C6 C7 . 1.3900(18) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.389(2) ?
    C7 H7 . 0.9500 ?
    C8 C9 . 1.392(2) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.3935(18) ?
    C9 H9 . 0.9500 ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.3906(18) ?
    C11 C16 . 1.4008(17) ?
    C12 C13 . 1.3934(19) ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.387(2) ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.392(2) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.3941(19) ?
    C15 H15 . 0.9500 ?
    C16 H16 . 0.9500 ?
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
    C1 N1 N2 . . 107.87(11) ?
    C1 N1 C2 . . 130.02(10) ?
    N2 N1 C2 . . 121.76(10) ?
    N3 N2 N1 . . 106.26(11) ?
    N2 N3 N4 . . 111.21(11) ?
    C1 N4 N3 . . 105.39(11) ?
    C4 N5 N6 . . 108.45(10) ?
    C4 N5 C3 . . 129.31(10) ?
    N6 N5 C3 . . 122.09(10) ?
    N7 N6 N5 . . 106.19(10) ?
    N6 N7 N8 . . 111.07(10) ?
    C4 N8 N7 . . 105.28(10) ?
    N4 C1 N1 . . 109.26(11) ?
    N4 C1 H1 . . 125.4 ?
    N1 C1 H1 . . 125.4 ?
    N1 C2 C5 . . 110.55(9) ?
    N1 C2 C3 . . 110.06(9) ?
    C5 C2 C3 . . 109.34(9) ?
    N1 C2 H2 . . 109.0 ?
    C5 C2 H2 . . 109.0 ?
    C3 C2 H2 . . 109.0 ?
    N5 C3 C11 . . 110.66(9) ?
    N5 C3 C2 . . 111.92(9) ?
    C11 C3 C2 . . 111.46(10) ?
    N5 C3 H3 . . 107.5 ?
    C11 C3 H3 . . 107.5 ?
    C2 C3 H3 . . 107.5 ?
    N8 C4 N5 . . 109.01(11) ?
    N8 C4 H4 . . 125.5 ?
    N5 C4 H4 . . 125.5 ?
    C10 C5 C6 . . 119.47(12) ?
    C10 C5 C2 . . 119.92(10) ?
    C6 C5 C2 . . 120.55(11) ?
    C7 C6 C5 . . 120.41(12) ?
    C7 C6 H6 . . 119.8 ?
    C5 C6 H6 . . 119.8 ?
    C8 C7 C6 . . 119.93(12) ?
    C8 C7 H7 . . 120.0 ?
    C6 C7 H7 . . 120.0 ?
    C7 C8 C9 . . 119.91(13) ?
    C7 C8 H8 . . 120.0 ?
    C9 C8 H8 . . 120.0 ?
    C8 C9 C10 . . 120.14(13) ?
    C8 C9 H9 . . 119.9 ?
    C10 C9 H9 . . 119.9 ?
    C5 C10 C9 . . 120.13(12) ?
    C5 C10 H10 . . 119.9 ?
    C9 C10 H10 . . 119.9 ?
    C12 C11 C16 . . 119.73(12) ?
    C12 C11 C3 . . 118.49(11) ?
    C16 C11 C3 . . 121.77(11) ?
    C11 C12 C13 . . 120.15(13) ?
    C11 C12 H12 . . 119.9 ?
    C13 C12 H12 . . 119.9 ?
    C14 C13 C12 . . 120.31(13) ?
    C14 C13 H13 . . 119.8 ?
    C12 C13 H13 . . 119.8 ?
    C13 C14 C15 . . 119.75(12) ?
    C13 C14 H14 . . 120.1 ?
    C15 C14 H14 . . 120.1 ?
    C14 C15 C16 . . 120.40(13) ?
    C14 C15 H15 . . 119.8 ?
    C16 C15 H15 . . 119.8 ?
    C15 C16 C11 . . 119.65(13) ?
    C15 C16 H16 . . 120.2 ?
    C11 C16 H16 . . 120.2 ?
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
    C1 N1 N2 N3 . . . . -0.94(14) ?
    C2 N1 N2 N3 . . . . -174.78(10) ?
    N1 N2 N3 N4 . . . . 0.90(14) ?
    N2 N3 N4 C1 . . . . -0.50(15) ?
    C4 N5 N6 N7 . . . . -0.14(14) ?
    C3 N5 N6 N7 . . . . -176.11(11) ?
    N5 N6 N7 N8 . . . . -0.09(14) ?
    N6 N7 N8 C4 . . . . 0.30(14) ?
    N3 N4 C1 N1 . . . . -0.11(15) ?
    N2 N1 C1 N4 . . . . 0.66(15) ?
    C2 N1 C1 N4 . . . . 173.81(12) ?
    C1 N1 C2 C5 . . . . -81.28(15) ?
    N2 N1 C2 C5 . . . . 91.05(13) ?
    C1 N1 C2 C3 . . . . 157.83(12) ?
    N2 N1 C2 C3 . . . . -29.83(14) ?
    C4 N5 C3 C11 . . . . -120.73(14) ?
    N6 N5 C3 C11 . . . . 54.32(14) ?
    C4 N5 C3 C2 . . . . 114.30(13) ?
    N6 N5 C3 C2 . . . . -70.65(13) ?
    N1 C2 C3 N5 . . . . -53.30(12) ?
    C5 C2 C3 N5 . . . . -174.92(9) ?
    N1 C2 C3 C11 . . . . -177.83(9) ?
    C5 C2 C3 C11 . . . . 60.56(12) ?
    N7 N8 C4 N5 . . . . -0.38(15) ?
    N6 N5 C4 N8 . . . . 0.34(15) ?
    C3 N5 C4 N8 . . . . 175.92(12) ?
    N1 C2 C5 C10 . . . . 137.82(11) ?
    C3 C2 C5 C10 . . . . -100.87(13) ?
    N1 C2 C5 C6 . . . . -45.31(15) ?
    C3 C2 C5 C6 . . . . 76.01(13) ?
    C10 C5 C6 C7 . . . . 0.03(19) ?
    C2 C5 C6 C7 . . . . -176.86(12) ?
    C5 C6 C7 C8 . . . . 0.9(2) ?
    C6 C7 C8 C9 . . . . -0.9(2) ?
    C7 C8 C9 C10 . . . . -0.1(2) ?
    C6 C5 C10 C9 . . . . -0.98(19) ?
    C2 C5 C10 C9 . . . . 175.93(12) ?
    C8 C9 C10 C5 . . . . 1.0(2) ?
    N5 C3 C11 C12 . . . . 108.50(12) ?
    C2 C3 C11 C12 . . . . -126.26(12) ?
    N5 C3 C11 C16 . . . . -72.66(14) ?
    C2 C3 C11 C16 . . . . 52.57(15) ?
    C16 C11 C12 C13 . . . . 1.08(19) ?
    C3 C11 C12 C13 . . . . 179.94(12) ?
    C11 C12 C13 C14 . . . . -0.6(2) ?
    C12 C13 C14 C15 . . . . -0.5(2) ?
    C13 C14 C15 C16 . . . . 1.0(2) ?
    C14 C15 C16 C11 . . . . -0.4(2) ?
    C12 C11 C16 C15 . . . . -0.58(19) ?
    C3 C11 C16 C15 . . . . -179.40(12) ?
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
    C1 H1 N7 3_745 0.95 2.70 3.430(2) 134
    C2 H2 N7 3_745 1.00 2.55 3.392(2) 142
    C2 H2 N8 3_745 1.00 2.53 3.506(2) 165
    C3 H3 N3 4_465 1.00 2.46 3.351(2) 149
    C4 H4 N3 4_465 0.95 2.63 3.315(2) 130
    C4 H4 N4 4_465 0.95 2.67 3.543(2) 154
    C6 H6 N2 . 0.95 2.62 3.256(2) 124
    C7 H7 N6 2_664 0.95 2.63 3.339(2) 132
    C12 H12 N2 4_465 0.95 2.71 3.655(2) 171
    C13 H13 N7 1_455 0.95 2.74 3.379(2) 125
