#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013992.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013992
loop_
_publ_author_name
'Gallagher, John F.'
'Goswami, Shyamaprosad'
'Chatterjee, Baidyanath'
'Jana, Subrata'
'Dutta, Kalyani'
_publ_section_title
;
 N---H···N hydrogen bonding in
 4,6-diphenyl-2-pyrimidinylamine isolated from the plant <i>Justicia
 secunda</i> (Acanthaceae)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o229
_journal_page_last               o231
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C16 H13 N3'
_chemical_formula_moiety         'C16 H13 N3'
_chemical_formula_sum            'C16 H13 N3'
_chemical_formula_weight         247.29
_chemical_melting_point          408
_chemical_name_common            4,6-diphenyl-2-pyrimidinylamine
_chemical_name_systematic
;
4,6-diphenyl-2-pyrimidinylamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.457(5)
_cell_angle_beta                 77.039(7)
_cell_angle_gamma                82.326(7)
_cell_formula_units_Z            4
_cell_length_a                   7.8263(9)
_cell_length_b                   10.8009(9)
_cell_length_c                   15.7878(12)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      5.4
_cell_volume                     1284.0(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2003)'
_computing_publication_material
'NRCVAX96 (Gabe et al., 1989), SHELXL97 and PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5607
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 296
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          'not measured'
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.055P)^2^+0.13P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                2987
_reflns_number_total             4529
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    gd1292.cif
_[local]_cod_data_source_block   I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2013992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
N1A 0.2906(2) 0.98395(14) 0.45438(9) 0.0400(4) Uani d . 1 N
N2A 0.1831(2) 0.79337(13) 0.52793(10) 0.0414(4) Uani d . 1 N
N4A 0.3263(3) 0.80359(18) 0.38421(12) 0.0534(5) Uani d . 1 N
C1A 0.2662(2) 0.86235(17) 0.45848(12) 0.0398(5) Uani d . 1 C
C2A 0.1229(2) 0.85133(16) 0.60125(11) 0.0379(4) Uani d . 1 C
C3A 0.1455(3) 0.97573(17) 0.60400(12) 0.0431(5) Uani d . 1 C
C4A 0.2277(2) 1.04082(16) 0.52846(12) 0.0380(4) Uani d . 1 C
C11A 0.0241(2) 0.77766(16) 0.67766(12) 0.0409(5) Uani d . 1 C
C12A -0.0673(3) 0.68216(17) 0.66437(13) 0.0457(5) Uani d . 1 C
C13A -0.1672(3) 0.61669(19) 0.73382(14) 0.0562(6) Uani d . 1 C
C14A -0.1751(3) 0.6447(2) 0.81763(15) 0.0627(6) Uani d . 1 C
C15A -0.0830(3) 0.7372(2) 0.83208(14) 0.0619(6) Uani d . 1 C
C16A 0.0159(3) 0.80401(19) 0.76258(13) 0.0534(5) Uani d . 1 C
C21A 0.2457(2) 1.17614(16) 0.52505(11) 0.0377(4) Uani d . 1 C
C22A 0.1199(3) 1.25391(17) 0.57738(12) 0.0468(5) Uani d . 1 C
C23A 0.1299(3) 1.38105(19) 0.57199(14) 0.0562(6) Uani d . 1 C
C24A 0.2672(3) 1.4328(2) 0.51521(15) 0.0595(6) Uani d . 1 C
C25A 0.3950(3) 1.3568(2) 0.46384(14) 0.0569(6) Uani d . 1 C
C26A 0.3841(3) 1.22946(18) 0.46815(12) 0.0464(5) Uani d . 1 C
N4B 0.4727(3) 1.10820(19) 0.27553(13) 0.0658(6) Uani d . 1 N
N1B 0.5567(2) 0.91786(14) 0.21871(10) 0.0446(4) Uani d . 1 N
N2B 0.6145(2) 1.11152(14) 0.13196(10) 0.0487(4) Uani d . 1 N
C1B 0.5502(3) 1.04366(18) 0.20622(12) 0.0458(5) Uani d . 1 C
C2B 0.6895(3) 1.04656(17) 0.06315(12) 0.0426(5) Uani d . 1 C
C3B 0.6976(3) 0.91746(17) 0.06856(12) 0.0464(5) Uani d . 1 C
C4B 0.6286(2) 0.85520(17) 0.14819(12) 0.0422(5) Uani d . 1 C
C11B 0.7655(3) 1.12079(17) -0.01874(12) 0.0443(5) Uani d . 1 C
C12B 0.8234(3) 1.23583(19) -0.01535(14) 0.0543(6) Uani d . 1 C
C13B 0.8942(3) 1.3053(2) -0.09111(16) 0.0643(6) Uani d . 1 C
C14B 0.9032(3) 1.2623(2) -0.17068(16) 0.0689(7) Uani d . 1 C
C15B 0.8456(3) 1.1497(2) -0.17527(14) 0.0641(6) Uani d . 1 C
C16B 0.7778(3) 1.0784(2) -0.09973(13) 0.0533(5) Uani d . 1 C
C21B 0.6333(3) 0.71662(17) 0.15886(12) 0.0444(5) Uani d . 1 C
C22B 0.6101(3) 0.65153(19) 0.09227(14) 0.0573(6) Uani d . 1 C
C23B 0.6179(3) 0.5226(2) 0.10172(17) 0.0677(7) Uani d . 1 C
C24B 0.6505(3) 0.4568(2) 0.17753(17) 0.0679(7) Uani d . 1 C
C25B 0.6736(3) 0.5198(2) 0.24393(15) 0.0617(6) Uani d . 1 C
C26B 0.6631(3) 0.64968(18) 0.23587(13) 0.0517(5) Uani d . 1 C
H1A 0.397(3) 0.8411(18) 0.3389(13) 0.052(6) Uiso d . 1 H
H2A 0.326(3) 0.721(2) 0.3912(15) 0.076(8) Uiso d . 1 H
H1B 0.448(3) 1.190(2) 0.2646(14) 0.067(7) Uiso d . 1 H
H2B 0.418(3) 1.0687(18) 0.3265(14) 0.054(6) Uiso d . 1 H
H3A 0.1063 1.0147 0.6555 0.052 Uiso calc R 1 H
H12A -0.0610 0.6622 0.6079 0.055 Uiso calc R 1 H
H13A -0.2290 0.5538 0.7241 0.067 Uiso calc R 1 H
H14A -0.2429 0.6009 0.8646 0.075 Uiso calc R 1 H
H15A -0.0873 0.7550 0.8888 0.074 Uiso calc R 1 H
H16A 0.0772 0.8669 0.7728 0.064 Uiso calc R 1 H
H22A 0.0273 1.2196 0.6167 0.056 Uiso calc R 1 H
H23A 0.0436 1.4319 0.6069 0.067 Uiso calc R 1 H
H24A 0.2739 1.5186 0.5114 0.071 Uiso calc R 1 H
H25A 0.4891 1.3915 0.4260 0.068 Uiso calc R 1 H
H26A 0.4702 1.1792 0.4326 0.056 Uiso calc R 1 H
H3B 0.7481 0.8734 0.0201 0.056 Uiso calc R 1 H
H12B 0.8145 1.2664 0.0384 0.065 Uiso calc R 1 H
H13B 0.9356 1.3812 -0.0882 0.077 Uiso calc R 1 H
H14B 0.9487 1.3100 -0.2216 0.083 Uiso calc R 1 H
H15B 0.8520 1.1209 -0.2294 0.077 Uiso calc R 1 H
H16B 0.7403 1.0014 -0.1033 0.064 Uiso calc R 1 H
H22B 0.5890 0.6953 0.0407 0.069 Uiso calc R 1 H
H23B 0.6011 0.4799 0.0568 0.081 Uiso calc R 1 H
H24B 0.6568 0.3698 0.1836 0.081 Uiso calc R 1 H
H25B 0.6965 0.4752 0.2949 0.074 Uiso calc R 1 H
H26B 0.6759 0.6919 0.2818 0.062 Uiso calc R 1 H
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
N1A 0.0424(9) 0.0397(9) 0.0362(9) -0.0074(7) -0.0027(7) -0.0043(7)
N2A 0.0437(9) 0.0400(9) 0.0388(9) -0.0081(7) -0.0023(8) -0.0052(7)
N4A 0.0684(13) 0.0465(11) 0.0400(11) -0.0141(10) 0.0076(9) -0.0107(9)
C1A 0.0409(11) 0.0408(11) 0.0364(10) -0.0054(9) -0.0042(9) -0.0057(9)
C2A 0.0378(11) 0.0381(10) 0.0368(10) -0.0038(8) -0.0057(9) -0.0046(8)
C3A 0.0526(12) 0.0400(11) 0.0341(10) -0.0068(9) -0.0016(9) -0.0058(8)
C4A 0.0380(11) 0.0379(10) 0.0382(10) -0.0045(8) -0.0076(9) -0.0042(8)
C11A 0.0430(11) 0.0360(10) 0.0397(11) -0.0026(9) -0.0034(9) 0.0002(8)
C12A 0.0505(12) 0.0379(11) 0.0462(11) -0.0046(9) -0.0062(10) -0.0021(9)
C13A 0.0618(14) 0.0419(11) 0.0608(14) -0.0119(10) -0.0033(11) 0.0009(10)
C14A 0.0702(16) 0.0513(13) 0.0532(14) -0.0074(12) 0.0075(12) 0.0109(11)
C15A 0.0799(17) 0.0623(14) 0.0371(12) -0.0054(13) -0.0026(11) -0.0003(10)
C16A 0.0687(15) 0.0500(12) 0.0408(12) -0.0103(11) -0.0090(11) -0.0028(9)
C21A 0.0432(11) 0.0381(10) 0.0335(10) -0.0091(9) -0.0102(9) -0.0011(8)
C22A 0.0551(13) 0.0404(11) 0.0428(11) -0.0079(10) -0.0047(10) -0.0038(9)
C23A 0.0710(15) 0.0426(12) 0.0547(13) -0.0037(11) -0.0115(12) -0.0094(10)
C24A 0.0851(18) 0.0393(12) 0.0617(14) -0.0187(12) -0.0265(13) -0.0001(11)
C25A 0.0640(15) 0.0577(14) 0.0533(13) -0.0290(12) -0.0132(11) 0.0041(11)
C26A 0.0482(12) 0.0492(12) 0.0439(11) -0.0135(10) -0.0095(10) -0.0033(9)
N1B 0.0515(10) 0.0420(9) 0.0372(9) -0.0037(8) -0.0034(8) -0.0043(7)
N2B 0.0606(11) 0.0427(9) 0.0376(9) -0.0063(8) 0.0011(8) -0.0038(8)
N4B 0.1016(17) 0.0440(12) 0.0395(11) -0.0028(11) 0.0087(11) -0.0059(9)
C1B 0.0541(13) 0.0433(11) 0.0361(11) -0.0027(10) -0.0017(10) -0.0065(9)
C2B 0.0419(11) 0.0448(11) 0.0385(11) -0.0033(9) -0.0046(9) -0.0022(9)
C3B 0.0543(13) 0.0429(11) 0.0362(11) 0.0000(10) 0.0007(9) -0.0063(9)
C4B 0.0408(11) 0.0445(11) 0.0396(11) -0.0029(9) -0.0061(9) -0.0040(9)
C11B 0.0437(12) 0.0442(11) 0.0393(11) -0.0006(9) -0.0007(9) -0.0005(9)
C12B 0.0607(14) 0.0488(12) 0.0497(13) -0.0059(11) -0.0057(11) -0.0005(10)
C13B 0.0643(15) 0.0529(13) 0.0692(16) -0.0151(12) -0.0027(13) 0.0082(12)
C14B 0.0619(16) 0.0781(17) 0.0542(15) -0.0091(13) 0.0020(12) 0.0199(13)
C15B 0.0683(16) 0.0774(16) 0.0403(12) -0.0095(13) -0.0007(11) 0.0014(11)
C16B 0.0566(13) 0.0573(13) 0.0427(12) -0.0087(11) -0.0035(10) -0.0019(10)
C21B 0.0434(12) 0.0394(11) 0.0456(12) -0.0026(9) -0.0008(9) -0.0035(9)
C22B 0.0690(15) 0.0501(13) 0.0531(13) -0.0037(11) -0.0132(12) -0.0085(10)
C23B 0.0787(17) 0.0479(13) 0.0796(17) -0.0068(12) -0.0177(14) -0.0172(12)
C24B 0.0706(17) 0.0415(12) 0.0856(18) -0.0064(12) -0.0057(14) -0.0020(13)
C25B 0.0654(15) 0.0502(13) 0.0601(14) -0.0036(11) -0.0021(12) 0.0094(11)
C26B 0.0546(13) 0.0482(12) 0.0464(12) -0.0045(10) -0.0005(10) -0.0017(10)
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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 0 0
0 3 8
-1 1 -4
-3 2 -1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1A N1A C4A 116.02(15) ?
C1A N2A C2A 116.30(15) ?
N1A C1A N2A 126.76(17) yes
N1A C1A N4A 117.05(17) yes
N2A C1A N4A 116.15(17) yes
N2A C2A C3A 121.13(17) ?
N2A C2A C11A 116.88(16) ?
C3A C2A C11A 121.94(17) ?
C2A C3A C4A 118.63(17) ?
N1A C4A C3A 121.11(16) ?
N1A C4A C21A 117.32(16) ?
C3A C4A C21A 121.56(17) ?
C12A C11A C2A 119.64(17) ?
C16A C11A C2A 121.73(18) ?
C12A C11A C16A 118.59(18) ?
C11A C12A C13A 120.85(19) ?
C12A C13A C14A 119.8(2) ?
C13A C14A C15A 120.1(2) ?
C14A C15A C16A 120.3(2) ?
C15A C16A C11A 120.3(2) ?
C22A C21A C4A 120.32(17) ?
C26A C21A C4A 121.40(17) ?
C22A C21A C26A 118.25(17) ?
C21A C22A C23A 121.08(19) ?
C22A C23A C24A 120.1(2) ?
C23A C24A C25A 119.64(19) ?
C24A C25A C26A 120.4(2) ?
C25A C26A C21A 120.4(2) ?
C2A C3A H3A 120.7 ?
C4A C3A H3A 120.7 ?
C13A C12A H12A 119.6 ?
C11A C12A H12A 119.6 ?
C14A C13A H13A 120.1 ?
C12A C13A H13A 120.1 ?
C15A C14A H14A 119.9 ?
C13A C14A H14A 119.9 ?
C14A C15A H15A 119.9 ?
C16A C15A H15A 119.9 ?
C15A C16A H16A 119.8 ?
C11A C16A H16A 119.8 ?
C23A C22A H22A 119.5 ?
C21A C22A H22A 119.5 ?
C24A C23A H23A 119.9 ?
C22A C23A H23A 119.9 ?
C23A C24A H24A 120.2 ?
C25A C24A H24A 120.2 ?
C24A C25A H25A 119.8 ?
C26A C25A H25A 119.8 ?
C25A C26A H26A 119.8 ?
C21A C26A H26A 119.8 ?
C1A N4A H1A 119.5(13) ?
C1A N4A H2A 114.8(15) ?
H1A N4A H2A 122(2) ?
C1B N1B C4B 115.96(16) ?
C1B N2B C2B 116.09(16) ?
N1B C1B N2B 126.72(17) yes
N1B C1B N4B 116.73(18) yes
N2B C1B N4B 116.55(18) yes
N2B C2B C3B 121.59(17) ?
N2B C2B C11B 116.43(17) ?
C3B C2B C11B 121.98(18) ?
C2B C3B C4B 118.26(18) ?
N1B C4B C3B 121.32(17) ?
N1B C4B C21B 117.49(16) ?
C3B C4B C21B 121.19(17) ?
C12B C11B C2B 120.26(18) ?
C16B C11B C2B 121.24(18) ?
C16B C11B C12B 118.49(18) ?
C11B C12B C13B 120.6(2) ?
C12B C13B C14B 119.9(2) ?
C13B C14B C15B 120.2(2) ?
C14B C15B C16B 120.2(2) ?
C15B C16B C11B 120.5(2) ?
C22B C21B C4B 120.76(18) ?
C26B C21B C4B 120.34(18) ?
C22B C21B C26B 118.89(18) ?
C21B C22B C23B 120.6(2) ?
C22B C23B C24B 120.1(2) ?
C23B C24B C25B 119.9(2) ?
C24B C25B C26B 120.6(2) ?
C25B C26B C21B 119.8(2) ?
C2B C3B H3B 120.9 ?
C4B C3B H3B 120.9 ?
C13B C12B H12B 119.7 ?
C11B C12B H12B 119.7 ?
C14B C13B H13B 120.0 ?
C12B C13B H13B 120.0 ?
C15B C14B H14B 119.9 ?
C13B C14B H14B 119.9 ?
C14B C15B H15B 119.9 ?
C16B C15B H15B 119.9 ?
C15B C16B H16B 119.7 ?
C11B C16B H16B 119.7 ?
C23B C22B H22B 119.7 ?
C21B C22B H22B 119.7 ?
C24B C23B H23B 119.9 ?
C22B C23B H23B 119.9 ?
C23B C24B H24B 120.1 ?
C25B C24B H24B 120.1 ?
C24B C25B H25B 119.7 ?
C26B C25B H25B 119.7 ?
C25B C26B H26B 120.1 ?
C21B C26B H26B 120.1 ?
C1B N4B H1B 116.3(14) ?
C1B N4B H2B 121.1(12) ?
H1B N4B H2B 119.8(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1A C1A 1.345(2) yes
N1A C4A 1.346(2) yes
N2A C1A 1.343(2) yes
N2A C2A 1.340(2) yes
N4A C1A 1.357(2) yes
C2A C3A 1.385(2) yes
C2A C11A 1.488(2) yes
C3A C4A 1.384(2) yes
C4A C21A 1.481(2) yes
C11A C16A 1.388(3) ?
C11A C12A 1.390(3) ?
C12A C13A 1.378(3) ?
C13A C14A 1.377(3) ?
C14A C15A 1.374(3) ?
C15A C16A 1.382(3) ?
C21A C26A 1.387(3) ?
C21A C22A 1.389(2) ?
C22A C23A 1.378(3) ?
C23A C24A 1.373(3) ?
C24A C25A 1.378(3) ?
C25A C26A 1.383(3) ?
N4A H1A 0.89(2) ?
N4A H2A 0.89(2) ?
C3A H3A 0.9300 ?
C12A H12A 0.9300 ?
C13A H13A 0.9300 ?
C14A H14A 0.9300 ?
C15A H15A 0.9300 ?
C16A H16A 0.9300 ?
C22A H22A 0.9300 ?
C23A H23A 0.9300 ?
C24A H24A 0.9300 ?
C25A H25A 0.9300 ?
C26A H26A 0.9300 ?
N1B C1B 1.346(2) yes
N1B C4B 1.343(2) yes
N2B C1B 1.343(2) yes
N2B C2B 1.340(2) yes
N4B C1B 1.347(2) yes
C2B C3B 1.381(3) yes
C2B C11B 1.488(3) yes
C3B C4B 1.387(3) yes
C4B C21B 1.484(3) yes
C11B C16B 1.386(3) ?
C11B C12B 1.389(3) ?
C12B C13B 1.382(3) ?
C13B C14B 1.372(3) ?
C14B C15B 1.368(3) ?
C15B C16B 1.383(3) ?
C21B C22B 1.386(3) ?
C21B C26B 1.392(3) ?
C22B C23B 1.378(3) ?
C23B C24B 1.377(3) ?
C24B C25B 1.369(3) ?
C25B C26B 1.387(3) ?
N4B H1B 0.89(2) ?
N4B H2B 0.91(2) ?
C3B H3B 0.9300 ?
C12B H12B 0.9300 ?
C13B H13B 0.9300 ?
C14B H14B 0.9300 ?
C15B H15B 0.9300 ?
C16B H16B 0.9300 ?
C22B H22B 0.9300 ?
C23B H23B 0.9300 ?
C24B H24B 0.9300 ?
C25B H25B 0.9300 ?
C26B H26B 0.9300 ?
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
N4A H1A N1B 1_555 0.89(2) 2.17(2) 3.058(2) 172.7(18) yes
N4B H2B N1A 1_555 0.91(2) 2.20(2) 3.106(3) 175.8(17) yes
C12A H12A Cg1 2_576 0.93 2.77 3.538(2) 141 yes
C26A H26A Cg2 2_676 0.93 2.78 3.393(2) 124 yes
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_publ_flag
N1A C4A C21A C26A -29.8(3) yes
C3A C4A C21A C26A 151.83(19) yes
C3A C2A C11A C12A 149.4(2) yes
C2A N2A C1A N1A -2.0(3) ?
C2A N2A C1A N4A -179.66(17) ?
C4A N1A C1A N2A 1.4(3) ?
C4A N1A C1A N4A 179.04(17) ?
C1A N2A C2A C3A 0.3(3) ?
C1A N2A C2A C11A 177.57(17) ?
N2A C2A C3A C4A 1.8(3) ?
C11A C2A C3A C4A -175.34(17) ?
C1A N1A C4A C3A 0.9(3) ?
C1A N1A C4A C21A -177.45(16) ?
C2A C3A C4A N1A -2.5(3) ?
C2A C3A C4A C21A 175.85(17) ?
N2A C2A C11A C16A 154.15(18) ?
C3A C2A C11A C16A -28.6(3) ?
N2A C2A C11A C12A -27.9(3) ?
C16A C11A C12A C13A 1.4(3) ?
C2A C11A C12A C13A -176.68(18) ?
C11A C12A C13A C14A -0.9(3) ?
C12A C13A C14A C15A -0.3(3) ?
C13A C14A C15A C16A 1.0(3) ?
C14A C15A C16A C11A -0.5(3) ?
C12A C11A C16A C15A -0.7(3) ?
C2A C11A C16A C15A 177.30(19) ?
N1A C4A C21A C22A 148.11(18) ?
C3A C4A C21A C22A -30.3(3) ?
C26A C21A C22A C23A 1.2(3) ?
C4A C21A C22A C23A -176.82(19) ?
C21A C22A C23A C24A -1.0(3) ?
C22A C23A C24A C25A -0.2(3) ?
C23A C24A C25A C26A 1.1(3) ?
C24A C25A C26A C21A -0.9(3) ?
C22A C21A C26A C25A -0.3(3) ?
C4A C21A C26A C25A 177.71(18) ?
N1B C4B C21B C26B -36.5(3) yes
C3B C4B C21B C26B 142.9(2) yes
C3B C2B C11B C12B -152.6(2) yes
C2B N2B C1B N1B 1.4(3) ?
C2B N2B C1B N4B -179.29(19) ?
C4B N1B C1B N2B -3.0(3) ?
C4B N1B C1B N4B 177.69(19) ?
C1B N2B C2B C3B 0.8(3) ?
C1B N2B C2B C11B -178.38(18) ?
N2B C2B C3B C4B -1.2(3) ?
C11B C2B C3B C4B 177.94(18) ?
C1B N1B C4B C3B 2.4(3) ?
C1B N1B C4B C21B -178.26(17) ?
C2B C3B C4B N1B -0.5(3) ?
C2B C3B C4B C21B -179.81(18) ?
N2B C2B C11B C16B -152.50(19) ?
C3B C2B C11B C16B 28.3(3) ?
N2B C2B C11B C12B 26.5(3) ?
C16B C11B C12B C13B -1.0(3) ?
C2B C11B C12B C13B 180.0(2) ?
C11B C12B C13B C14B 1.8(3) ?
C12B C13B C14B C15B -1.3(4) ?
C13B C14B C15B C16B 0.0(4) ?
C14B C15B C16B C11B 0.8(3) ?
C12B C11B C16B C15B -0.3(3) ?
C2B C11B C16B C15B 178.7(2) ?
N1B C4B C21B C22B 144.24(19) ?
C3B C4B C21B C22B -36.4(3) ?
C26B C21B C22B C23B -0.6(3) ?
C4B C21B C22B C23B 178.7(2) ?
C21B C22B C23B C24B -0.6(4) ?
C22B C23B C24B C25B 0.6(4) ?
C23B C24B C25B C26B 0.5(4) ?
C24B C25B C26B C21B -1.6(3) ?
C22B C21B C26B C25B 1.7(3) ?
C4B C21B C26B C25B -177.7(2) ?