#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/20/8102064.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_8102064
loop_
_publ_author_name
'Du, Z.-X.'
'Han, M.-L.'
'Wang, J.-G.'
'Qin, J.-H.'
_publ_section_title
;
Crystal structure of melaminium dipicrylaminate hydrate, [C₃N₃H
(NH₂)₃][N{C₆H₂(NO₂)₃}₂] · H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              499
_journal_page_last               500
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[C3N3H(NH2)3][N<C6H2(NO2)3>2] &#x00B7; H2O'
_chemical_formula_sum            'C15 H13 N13 O13'
_chemical_formula_weight         583.38
_chemical_name_common
;
 melamine 2,4,6,2',4',6'-hexanitrodiphenylamine hydrate
;
_chemical_name_systematic
;
 melaminium dipicrylaminate hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.820(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4990(13)
_cell_length_b                   9.6536(11)
_cell_length_c                   20.372(2)
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.76
_cell_volume                     2261.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19212
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1029P)²+3.3801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2275
_reflns_number_gt                3738
_reflns_number_total             5202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1898.cff
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2261.2(5)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102064
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6171(3) 0.0260(4) 0.42305(18) 0.0790(11) Uani 1 4 e d . . .
O2 O 0.5123(3) -0.1521(3) 0.44458(15) 0.0635(8) Uani 1 4 e d . . .
O3 O 0.3758(4) -0.3910(4) 0.2438(3) 0.1038(16) Uani 1 4 e d . . .
O4 O 0.2767(3) -0.2650(5) 0.17583(18) 0.0925(14) Uani 1 4 e d . . .
O5 O 0.3406(3) 0.2209(5) 0.17055(18) 0.0975(15) Uani 1 4 e d . . .
O6 O 0.4844(4) 0.3078(4) 0.22517(18) 0.0871(12) Uani 1 4 e d . . .
O7 O 0.3793(3) 0.3406(4) 0.4366(2) 0.0879(12) Uani 1 4 e d U . .
O8 O 0.3866(4) 0.5476(4) 0.4133(3) 0.1226(19) Uani 1 4 e d U . .
O9 O 0.7716(3) 0.7469(3) 0.41132(19) 0.0688(9) Uani 1 4 e d . . .
O10 O 0.9160(2) 0.6201(3) 0.38035(16) 0.0618(8) Uani 1 4 e d . . .
O11 O 0.8494(4) 0.1873(5) 0.2843(3) 0.143(2) Uani 1 4 e d U . .
O12 O 0.6911(3) 0.0950(4) 0.2759(2) 0.1015(16) Uani 1 4 e d U . .
O13 O 0.2134(2) 0.5611(3) 0.05152(16) 0.0585(8) Uani 1 4 e d D . .
N1 N 0.5005(2) 0.2021(3) 0.34628(15) 0.0398(7) Uani 1 4 e d . . .
N2 N 0.5427(3) -0.0575(3) 0.40823(16) 0.0465(7) Uani 1 4 e d . . .
N3 N 0.3467(3) -0.2816(5) 0.2229(2) 0.0717(13) Uani 1 4 e d . . .
N4 N 0.4158(3) 0.2153(5) 0.21298(16) 0.0594(10) Uani 1 4 e d . . .
N5 N 0.4298(2) 0.4366(3) 0.41364(15) 0.0397(7) Uani 1 4 e d . . .
N6 N 0.8121(3) 0.6361(3) 0.39084(16) 0.0472(7) Uani 1 4 e d . . .
N7 N 0.7473(3) 0.1871(3) 0.29459(17) 0.0478(8) Uani 1 4 e d . . .
N8 N 0.5791(2) 0.8271(3) 0.01530(14) 0.0362(6) Uani 1 4 e d . . .
N9 N 0.4572(3) 0.6705(3) 0.07425(16) 0.0471(8) Uani 1 4 e d . . .
N10 N 0.6383(3) 0.5981(3) 0.03769(15) 0.0418(7) Uani 1 4 e d . . .
H10 H 0.6895 0.5338 0.0339 0.050 Uiso 1 4 e calc R . .
N11 N 0.7544(3) 0.7443(4) -0.02016(18) 0.0551(9) Uani 1 4 e d . . .
H11A H 0.7695 0.8236 -0.0372 0.066 Uiso 1 4 e calc R . .
H11B H 0.8037 0.6777 -0.0231 0.066 Uiso 1 4 e calc R . .
N12 N 0.3970(3) 0.8888(3) 0.04814(16) 0.0449(7) Uani 1 4 e d . . .
H12A H 0.4076 0.9688 0.0306 0.054 Uiso 1 4 e calc R . .
H12B H 0.3325 0.8706 0.0672 0.054 Uiso 1 4 e calc R . .
N13 N 0.5245(3) 0.4520(3) 0.0983(2) 0.0623(10) Uani 1 4 e d . . .
H13A H 0.4612 0.4342 0.1186 0.075 Uiso 1 4 e calc R . .
H13B H 0.5781 0.3900 0.0959 0.075 Uiso 1 4 e calc R . .
C1 C 0.4801(3) 0.0860(3) 0.31319(15) 0.0317(6) Uani 1 4 e d . . .
C2 C 0.4878(3) -0.0470(3) 0.34363(16) 0.0338(7) Uani 1 4 e d . . .
C3 C 0.4463(3) -0.1665(4) 0.31547(19) 0.0429(8) Uani 1 4 e d . . .
H3 H 0.4534 -0.2512 0.3369 0.051 Uiso 1 4 e calc R . .
C4 C 0.3929(3) -0.1571(4) 0.2537(2) 0.0495(10) Uani 1 4 e d . . .
C5 C 0.3809(3) -0.0329(5) 0.22205(18) 0.0492(9) Uani 1 4 e d . . .
H5 H 0.3425 -0.0279 0.1816 0.059 Uiso 1 4 e calc R . .
C6 C 0.4260(3) 0.0839(4) 0.25043(16) 0.0401(8) Uani 1 4 e d . . .
C7 C 0.5784(3) 0.2961(3) 0.35428(15) 0.0300(6) Uani 1 4 e d . . .
C8 C 0.5476(3) 0.4214(3) 0.38989(16) 0.0332(7) Uani 1 4 e d . . .
C9 C 0.6202(3) 0.5307(3) 0.40089(16) 0.0357(7) Uani 1 4 e d . . .
H9 H 0.5937 0.6095 0.4223 0.043 Uiso 1 4 e calc R . .
C10 C 0.7339(3) 0.5227(3) 0.37975(17) 0.0372(7) Uani 1 4 e d . . .
C11 C 0.7722(3) 0.4076(3) 0.34562(16) 0.0367(7) Uani 1 4 e d . . .
H11 H 0.8486 0.4036 0.3314 0.044 Uiso 1 4 e calc R . .
C12 C 0.6980(3) 0.2997(3) 0.33271(16) 0.0343(7) Uani 1 4 e d . . .
C13 C 0.6559(3) 0.7249(3) 0.01043(17) 0.0370(7) Uani 1 4 e d . . .
C14 C 0.4796(3) 0.7939(3) 0.04571(16) 0.0362(7) Uani 1 4 e d . . .
C15 C 0.5397(3) 0.5748(3) 0.07067(18) 0.0409(8) Uani 1 4 e d . . .
H1W H 0.1701 0.6346 0.0496 0.069 Uiso 1 4 e d D . .
H2W H 0.2871 0.5789 0.0610 0.061 Uiso 1 4 e d D . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1W O13 H2W 113.5 . . ?
C7 N1 C1 141.2(3) . . ?
O1 N2 O2 123.4(3) . . ?
O1 N2 C2 118.4(3) . . ?
O2 N2 C2 118.2(3) . . ?
O3 N3 O4 124.3(4) . . ?
O3 N3 C4 118.9(5) . . ?
O4 N3 C4 116.8(5) . . ?
O6 N4 O5 124.5(4) . . ?
O6 N4 C6 118.5(4) . . ?
O5 N4 C6 117.0(4) . . ?
O8 N5 O7 120.0(3) . . ?
O8 N5 C8 119.0(3) . . ?
O7 N5 C8 120.9(3) . . ?
O10 N6 O9 122.5(3) . . ?
O10 N6 C10 119.2(3) . . ?
O9 N6 C10 118.3(3) . . ?
O12 N7 O11 119.2(4) . . ?
O12 N7 C12 121.8(3) . . ?
O11 N7 C12 118.9(3) . . ?
C13 N8 C14 115.3(3) . . ?
C15 N9 C14 116.7(3) . . ?
C15 N10 C13 119.1(3) . . ?
C15 N10 H10 120.5 . . ?
C13 N10 H10 120.5 . . ?
C13 N11 H11A 120.0 . . ?
C13 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C14 N12 H12A 120.0 . . ?
C14 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C15 N13 H13A 120.0 . . ?
C15 N13 H13B 120.0 . . ?
H13A N13 H13B 120.0 . . ?
N1 C1 C6 122.9(3) . . ?
N1 C1 C2 122.0(3) . . ?
C6 C1 C2 113.8(3) . . ?
C3 C2 C1 123.8(3) . . ?
C3 C2 N2 117.6(3) . . ?
C1 C2 N2 118.6(3) . . ?
C2 C3 C4 117.9(3) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 N3 119.3(4) . . ?
C3 C4 N3 119.2(4) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 123.6(3) . . ?
C5 C6 N4 117.5(3) . . ?
C1 C6 N4 118.9(3) . . ?
N1 C7 C12 130.0(3) . . ?
N1 C7 C8 118.4(3) . . ?
C12 C7 C8 111.6(3) . . ?
C9 C8 N5 116.0(3) . . ?
C9 C8 C7 125.0(3) . . ?
N5 C8 C7 119.0(3) . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 N6 120.1(3) . . ?
C11 C10 N6 119.3(3) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 123.5(3) . . ?
C11 C12 N7 115.1(3) . . ?
C7 C12 N7 121.4(3) . . ?
N11 C13 N8 120.5(3) . . ?
N11 C13 N10 117.2(3) . . ?
N8 C13 N10 122.3(3) . . ?
N12 C14 N8 117.9(3) . . ?
N12 C14 N9 117.0(3) . . ?
N8 C14 N9 125.1(3) . . ?
N13 C15 N9 120.1(3) . . ?
N13 C15 N10 118.6(3) . . ?
N9 C15 N10 121.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N2 1.210(4) . ?
O2 N2 1.230(4) . ?
O3 N3 1.185(7) . ?
O4 N3 1.254(6) . ?
O5 N4 1.215(5) . ?
O6 N4 1.215(5) . ?
O7 N5 1.193(4) . ?
O8 N5 1.181(4) . ?
O9 N6 1.241(4) . ?
O10 N6 1.226(4) . ?
O11 N7 1.195(5) . ?
O12 N7 1.160(4) . ?
O13 H1W 0.8680 . ?
O13 H2W 0.8829 . ?
N1 C7 1.284(4) . ?
N1 C1 1.327(4) . ?
N2 C2 1.455(4) . ?
N3 C4 1.452(5) . ?
N4 C6 1.484(5) . ?
N5 C8 1.453(4) . ?
N6 C10 1.432(4) . ?
N7 C12 1.456(4) . ?
N8 C13 1.329(4) . ?
N8 C14 1.347(4) . ?
N9 C15 1.326(4) . ?
N9 C14 1.352(4) . ?
N10 C15 1.345(4) . ?
N10 C13 1.360(4) . ?
N10 H10 0.8600 . ?
N11 C13 1.314(4) . ?
N11 H11A 0.8600 . ?
N11 H11B 0.8600 . ?
N12 C14 1.322(4) . ?
N12 H12A 0.8600 . ?
N12 H12B 0.8600 . ?
N13 C15 1.325(4) . ?
N13 H13A 0.8600 . ?
N13 H13B 0.8600 . ?
C1 C6 1.414(5) . ?
C1 C2 1.428(4) . ?
C2 C3 1.371(4) . ?
C3 C4 1.396(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(6) . ?
C5 C6 1.366(5) . ?
C5 H5 0.9300 . ?
C7 C12 1.450(4) . ?
C7 C8 1.457(4) . ?
C8 C9 1.361(4) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(5) . ?
C11 C12 1.369(5) . ?
C11 H11 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H2W N9 0.88 2.16 3.025(4) 166.3 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C6 -89.9(6) . . . . ?
C7 N1 C1 C2 104.0(5) . . . . ?
N1 C1 C2 C3 166.8(3) . . . . ?
C6 C1 C2 C3 -0.4(5) . . . . ?
N1 C1 C2 N2 -13.2(5) . . . . ?
C6 C1 C2 N2 179.6(3) . . . . ?
O1 N2 C2 C3 151.4(4) . . . . ?
O2 N2 C2 C3 -27.5(5) . . . . ?
O1 N2 C2 C1 -28.5(5) . . . . ?
O2 N2 C2 C1 152.6(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
N2 C2 C3 C4 179.7(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C2 C3 C4 N3 -179.2(3) . . . . ?
O3 N3 C4 C5 165.9(4) . . . . ?
O4 N3 C4 C5 -14.9(5) . . . . ?
O3 N3 C4 C3 -15.5(6) . . . . ?
O4 N3 C4 C3 163.7(4) . . . . ?
C3 C4 C5 C6 2.5(5) . . . . ?
N3 C4 C5 C6 -178.9(3) . . . . ?
C4 C5 C6 C1 -3.4(5) . . . . ?
C4 C5 C6 N4 177.2(3) . . . . ?
N1 C1 C6 C5 -164.8(3) . . . . ?
C2 C1 C6 C5 2.3(5) . . . . ?
N1 C1 C6 N4 14.6(5) . . . . ?
C2 C1 C6 N4 -178.3(3) . . . . ?
O6 N4 C6 C5 -156.4(4) . . . . ?
O5 N4 C6 C5 21.5(5) . . . . ?
O6 N4 C6 C1 24.2(5) . . . . ?
O5 N4 C6 C1 -157.9(4) . . . . ?
C1 N1 C7 C12 -10.7(7) . . . . ?
C1 N1 C7 C8 169.0(4) . . . . ?
O8 N5 C8 C9 33.1(6) . . . . ?
O7 N5 C8 C9 -142.6(4) . . . . ?
O8 N5 C8 C7 -144.3(5) . . . . ?
O7 N5 C8 C7 39.9(5) . . . . ?
N1 C7 C8 C9 -178.5(3) . . . . ?
C12 C7 C8 C9 1.2(5) . . . . ?
N1 C7 C8 N5 -1.3(5) . . . . ?
C12 C7 C8 N5 178.4(3) . . . . ?
N5 C8 C9 C10 179.7(3) . . . . ?
C7 C8 C9 C10 -3.0(5) . . . . ?
C8 C9 C10 C11 2.6(5) . . . . ?
C8 C9 C10 N6 -179.9(3) . . . . ?
O10 N6 C10 C9 169.8(3) . . . . ?
O9 N6 C10 C9 -9.7(5) . . . . ?
O10 N6 C10 C11 -12.6(5) . . . . ?
O9 N6 C10 C11 167.9(3) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
N6 C10 C11 C12 -178.0(3) . . . . ?
C10 C11 C12 C7 -1.4(5) . . . . ?
C10 C11 C12 N7 178.0(3) . . . . ?
N1 C7 C12 C11 -179.3(3) . . . . ?
C8 C7 C12 C11 1.0(4) . . . . ?
N1 C7 C12 N7 1.4(5) . . . . ?
C8 C7 C12 N7 -178.3(3) . . . . ?
O12 N7 C12 C11 -173.7(5) . . . . ?
O11 N7 C12 C11 9.0(6) . . . . ?
O12 N7 C12 C7 5.7(6) . . . . ?
O11 N7 C12 C7 -171.6(5) . . . . ?
C14 N8 C13 N11 177.8(3) . . . . ?
C14 N8 C13 N10 -3.8(5) . . . . ?
C15 N10 C13 N11 178.6(3) . . . . ?
C15 N10 C13 N8 0.1(5) . . . . ?
C13 N8 C14 N12 -175.7(3) . . . . ?
C13 N8 C14 N9 4.4(5) . . . . ?
C15 N9 C14 N12 178.9(3) . . . . ?
C15 N9 C14 N8 -1.2(6) . . . . ?
C14 N9 C15 N13 179.1(4) . . . . ?
C14 N9 C15 N10 -2.9(6) . . . . ?
C13 N10 C15 N13 -178.5(4) . . . . ?
C13 N10 C15 N9 3.4(6) . . . . ?
