##############################################################################
###                                                                        ###
###        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/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2009-09-02
_journal_date_accepted     2009-09-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     10
_journal_page_first     m1191
_journal_page_last     m1192
_journal_paper_category     QM
_journal_coeditor_code     BT5052
_publ_contact_author_name
;
Mehmet Akkurt
;
_publ_contact_author_address
; Department of Physics
  Faculty of Arts and Sciences
  Erciyes University
  38039 Kayseri
  Turkey
;
_publ_contact_author_email     akkurt@erciyes.edu.tr
_publ_contact_author_fax     '+90-352-4374933'
_publ_contact_author_phone     '+90-352-4374901 extra 33106'
_publ_section_title
;
Bis(1-butyl-3-propylthiourea)dicyanidomercury(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Saeed Ahmad'
;
Department of Chemistry,
University of Engineering and Technology,
Lahore 54890,
Pakistan
;
    'Haseeba Sadaf'
;
Department of Chemistry,
University of Engineering and Technology,
Lahore 54890,
Pakistan
;
    'Mehmet Akkurt'
; Department of Physics
  Faculty of Arts and Sciences
  Erciyes University
  38039 Kayseri
  Turkey
;
    'Shahzad Sharif'
;
Materials Chemistry Laboratory,
Department of Chemistry,
Government College University,
Lahore 54000,
Pakistan
;
    'Islam Ullah Khan'
;
Materials Chemistry Laboratory,
Department of Chemistry,
Government College University,
Lahore 54000, Pakistan
;
_publ_section_synopsis     .
data_I
_chemical_name_systematic
;
Bis(1-butyl-3-propylthiourea)dicyanidomercury(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H40 Hg N6 S2'
_chemical_formula_sum     'C20 H40 Hg N6 S2'
_chemical_formula_structural     ?
_chemical_formula_iupac     '[Hg (C N)2 (C9 H20 N2 S)2]'
_chemical_formula_weight     629.31
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,y,1/2-z
    3 -x,-y,-z
    4 x,-y,1/2+z
    5 1/2+x,1/2+y,z
    6 1/2-x,1/2+y,1/2-z
    7 1/2-x,1/2-y,-z
    8 1/2+x,1/2-y,1/2+z
_cell_length_a     17.4692(3)
_cell_length_b     9.5928(2)
_cell_length_c     17.4699(4)
_cell_angle_alpha     90
_cell_angle_beta     111.5400(10)
_cell_angle_gamma     90
_cell_volume     2723.12(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6609
_cell_measurement_theta_min     2.47
_cell_measurement_theta_max     27.22
_cell_measurement_temperature     296(2)
_cell_special_details
;
;
_exptl_crystal_description     'irregular'
_exptl_crystal_colour     'white'
_exptl_crystal_size_max     0.17
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.14
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.535
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     1256
_exptl_absorpt_coefficient_mu     5.822
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_process_details     ?
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     15120
_diffrn_reflns_av_R_equivalents     0.0321
_diffrn_reflns_av_sigmaI/netI     0.0292
_diffrn_reflns_theta_min     2.47
_diffrn_reflns_theta_max     28.30
_diffrn_reflns_theta_full     28.30
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.991
_diffrn_reflns_limit_h_min     -23
_diffrn_reflns_limit_h_max     23
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     23
_diffrn_reflns_reduction_process
;
;
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement on F² for ALL reflections except those flagged by the user
for potential systematic errors. Weighted R-factors wR and all
goodnesses of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The observed criterion of F² > σ(F²)
is used only for calculating -R-factor-obs 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     3372
_reflns_number_gt     2918
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0305
_refine_ls_R_factor_gt     0.0223
_refine_ls_wR_factor_gt     0.0422
_refine_ls_wR_factor_ref     0.0441
_refine_ls_goodness_of_fit_ref     1.023
_refine_ls_restrained_S_all     1.023
_refine_ls_number_reflns     3372
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     'calc'
_refine_ls_weighting_details
                'calc w=1/[σ²(Fo²)+(0.0211P)²], 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.400
_refine_diff_density_min     -0.717
_refine_ls_extinction_method     'none'
_refine_ls_abs_structure_details     ?
_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
    S S 0.1246 0.1234 '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'
    Hg Hg -2.3894 9.2266 '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'
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (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     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    Hg Hg1 1.00000 0.204780(10)
                              0.75000 0.04050(10)
                                                Uani . . 1.000
    S S1 1.08516(3) 0.39691(7) 0.86634(4) 0.0414(2) Uani . . 1.000
    N N1 0.86048(15) 0.1224(3) 0.81955(17) 0.0718(10) Uani . . 1.000
    N N2 1.11488(12) 0.5094(2) 0.74219(12) 0.0422(7) Uani . . 1.000
    N N3 1.22801(11) 0.4758(2) 0.85840(12) 0.0411(7) Uani . . 1.000
    C C1 0.91098(16) 0.1498(3) 0.79668(17) 0.0475(9) Uani . . 1.000
    C C2 1.14750(13) 0.4655(2) 0.81878(15) 0.0341(7) Uani . . 1.000
    C C3 1.16093(17) 0.5591(3) 0.69240(17) 0.0548(10) Uani . . 1.000
    C C4 1.10347(17) 0.6051(3) 0.60900(17) 0.0534(10) Uani . . 1.000
    C C5 1.0548(2) 0.7334(4) 0.6094(2) 0.0633(12) Uani . . 1.000
    C C6 0.9979(3) 0.7767(4) 0.5243(3) 0.0875(17) Uani . . 1.000
    C C7 1.27223(15) 0.4387(3) 0.94375(16) 0.0441(8) Uani . . 1.000
    C C8 1.27906(17) 0.5571(3) 1.00242(16) 0.0473(9) Uani . . 1.000
    C C9 1.3311(2) 0.5232(3) 1.09034(17) 0.0586(11) Uani . . 1.000
    C C10 1.3434(3) 0.6466(4) 1.1477(2) 0.0795(14) Uani . . 1.000
    H H2 1.06210 0.50880 0.71950 0.0510 Uiso calc R 1.000
    H H3 1.25650 0.50710 0.83120 0.0490 Uiso calc R 1.000
    H H3A 1.19600 0.48500 0.68630 0.0660 Uiso calc R 1.000
    H H3B 1.19580 0.63660 0.72020 0.0660 Uiso calc R 1.000
    H H4A 1.13530 0.62230 0.57470 0.0640 Uiso calc R 1.000
    H H4B 1.06550 0.52970 0.58410 0.0640 Uiso calc R 1.000
    H H5A 1.09240 0.80930 0.63420 0.0760 Uiso calc R 1.000
    H H5B 1.02240 0.71650 0.64330 0.0760 Uiso calc R 1.000
    H H6A 1.02880 0.78550 0.48910 0.1310 Uiso calc R 1.000
    H H6B 0.97300 0.86460 0.52750 0.1310 Uiso calc R 1.000
    H H6C 0.95580 0.70750 0.50240 0.1310 Uiso calc R 1.000
    H H7A 1.32710 0.40780 0.95010 0.0530 Uiso calc R 1.000
    H H7B 1.24430 0.36120 0.95810 0.0530 Uiso calc R 1.000
    H H8A 1.22430 0.58250 0.99950 0.0570 Uiso calc R 1.000
    H H8B 1.30250 0.63730 0.98510 0.0570 Uiso calc R 1.000
    H H9A 1.38450 0.49040 1.09270 0.0700 Uiso calc R 1.000
    H H9B 1.30520 0.44820 1.10920 0.0700 Uiso calc R 1.000
    H H10A 1.36760 0.72220 1.12850 0.1190 Uiso calc R 1.000
    H H10B 1.37910 0.62040 1.20210 0.1190 Uiso calc R 1.000
    H H10C 1.29110 0.67540 1.14870 0.1190 Uiso calc R 1.000
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
    Hg1 0.03230(10)
                  0.04590(10)
                            0.04780(10)
                                      0.0000 0.01990(10)
                                                       0.0000
    S1 0.0359(3) 0.0566(4) 0.0340(3) -0.0115(3) 0.0154(3) -0.0005(3)
    N1 0.0516(14) 0.104(2) 0.0668(17) -0.0297(15) 0.0300(13) -0.0046(17)
    N2 0.0326(10) 0.0594(14) 0.0352(12) -0.0068(9) 0.0133(9) 0.0057(11)
    N3 0.0313(10) 0.0545(13) 0.0383(12) -0.0043(9) 0.0136(9) 0.0051(10)
    C1 0.0385(13) 0.0553(16) 0.0463(16) -0.0125(12) 0.0126(12) -0.0037(14)
    C2 0.0330(11) 0.0369(13) 0.0340(14) -0.0030(9) 0.0142(10) -0.0015(11)
    C3 0.0473(15) 0.076(2) 0.0491(17) -0.0018(14) 0.0270(14) 0.0144(15)
    C4 0.0563(16) 0.069(2) 0.0396(16) -0.0019(14) 0.0232(13) 0.0039(15)
    C5 0.076(2) 0.066(2) 0.052(2) 0.0065(17) 0.0285(17) 0.0103(16)
    C6 0.084(3) 0.101(3) 0.074(3) 0.026(2) 0.025(2) 0.020(2)
    C7 0.0353(12) 0.0476(15) 0.0446(16) 0.0040(11) 0.0089(11) 0.0054(13)
    C8 0.0477(14) 0.0466(15) 0.0427(16) 0.0038(12) 0.0110(12) 0.0064(13)
    C9 0.0665(19) 0.0565(19) 0.0433(17) 0.0044(15) 0.0090(15) 0.0050(15)
    C10 0.107(3) 0.066(2) 0.051(2) -0.005(2) 0.012(2) -0.0008(19)
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles
;
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
    Hg1 S1 . . 2.7424(7) no
    Hg1 C1 . . 2.072(3) no
    Hg1 S1 . 2_756 2.7424(7) no
    Hg1 C1 . 2_756 2.072(3) no
    S1 C2 . . 1.724(2) no
    N1 C1 . . 1.125(4) no
    N2 C2 . . 1.316(3) no
    N2 C3 . . 1.465(4) no
    N3 C2 . . 1.324(3) no
    N3 C7 . . 1.449(3) no
    N2 H2 . . 0.8600 no
    N3 H3 . . 0.8600 no
    C3 C4 . . 1.500(4) no
    C4 C5 . . 1.497(5) no
    C5 C6 . . 1.512(6) no
    C7 C8 . . 1.505(4) no
    C8 C9 . . 1.505(4) no
    C9 C10 . . 1.514(5) no
    C3 H3A . . 0.9700 no
    C3 H3B . . 0.9700 no
    C4 H4A . . 0.9700 no
    C4 H4B . . 0.9700 no
    C5 H5A . . 0.9700 no
    C5 H5B . . 0.9700 no
    C6 H6A . . 0.9600 no
    C6 H6B . . 0.9600 no
    C6 H6C . . 0.9600 no
    C7 H7A . . 0.9700 no
    C7 H7B . . 0.9700 no
    C8 H8A . . 0.9700 no
    C8 H8B . . 0.9700 no
    C9 H9A . . 0.9700 no
    C9 H9B . . 0.9700 no
    C10 H10A . . 0.9600 no
    C10 H10B . . 0.9600 no
    C10 H10C . . 0.9600 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    S1 C1 3.693(3) . . no
    S1 C8 3.684(3) . . no
    S1 N2 3.479(2) . 2_756 no
    S1 H7B 2.6700 . . no
    S1 H2 2.6800 . 2_756 no
    S1 H6A 3.1900 . 4_565 no
    N1 N3 2.991(3) . 5_445 no
    N1 C3 3.431(4) . 5_445 no
    N2 S1 3.479(2) . 2_756 no
    N3 N1 2.991(3) . 5_555 no
    N1 H3B 2.7600 . 5_445 no
    N1 H3 2.2000 . 5_445 no
    N2 H5B 2.7400 . . no
    N3 H3A 2.8500 . . no
    N3 H3B 2.7400 . . no
    C1 S1 3.693(3) . . no
    C1 C2 3.574(4) . 2_756 no
    C3 N1 3.431(4) . 5_555 no
    C8 S1 3.684(3) . . no
    C1 H10B 3.0100 . 8_454 no
    C3 H3 2.4400 . . no
    C5 H2 2.8600 . . no
    H2 C5 2.8600 . . no
    H2 H4B 2.4000 . . no
    H2 H5B 2.3500 . . no
    H2 S1 2.6800 . 2_756 no
    H3 C3 2.4400 . . no
    H3 H3A 2.3700 . . no
    H3 H3B 2.2200 . . no
    H3 N1 2.2000 . 5_555 no
    H3A N3 2.8500 . . no
    H3A H3 2.3700 . . no
    H3A H10C 2.5200 . 4_564 no
    H3B N3 2.7400 . . no
    H3B H3 2.2200 . . no
    H3B H5A 2.5000 . . no
    H3B N1 2.7600 . 5_555 no
    H4A H6A 2.4700 . . no
    H4B H2 2.4000 . . no
    H4B H6C 2.5700 . . no
    H5A H3B 2.5000 . . no
    H5A H7A 2.5600 . 6_756 no
    H5B N2 2.7400 . . no
    H5B H2 2.3500 . . no
    H6A H4A 2.4700 . . no
    H6A S1 3.1900 . 4_564 no
    H6C H4B 2.5700 . . no
    H7A H9A 2.4500 . . no
    H7A H5A 2.5600 . 6_746 no
    H7B S1 2.6700 . . no
    H7B H9B 2.6000 . . no
    H7B H7B 2.5500 . 7_757 no
    H8A H10C 2.5900 . . no
    H8B H10A 2.4800 . . no
    H9A H7A 2.4500 . . no
    H9B H7B 2.6000 . . no
    H10A H8B 2.4800 . . no
    H10B C1 3.0100 . 8_555 no
    H10C H8A 2.5900 . . no
    H10C H3A 2.5200 . 4_565 no
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
    S1 Hg1 C1 . . . 99.25(8) no
    S1 Hg1 S1 . . 2_756 95.55(2) no
    S1 Hg1 C1 . . 2_756 100.45(8) no
    S1 Hg1 C1 2_756 . . 100.45(8) no
    C1 Hg1 C1 . . 2_756 150.51(11) no
    S1 Hg1 C1 2_756 . 2_756 99.25(8) no
    Hg1 S1 C2 . . . 99.56(8) no
    C2 N2 C3 . . . 125.5(2) no
    C2 N3 C7 . . . 125.6(2) no
    C2 N2 H2 . . . 117.00 no
    C3 N2 H2 . . . 117.00 no
    C2 N3 H3 . . . 117.00 no
    C7 N3 H3 . . . 117.00 no
    Hg1 C1 N1 . . . 177.4(3) no
    S1 C2 N2 . . . 119.84(19) no
    S1 C2 N3 . . . 120.95(18) no
    N2 C2 N3 . . . 119.2(2) no
    N2 C3 C4 . . . 110.8(2) no
    C3 C4 C5 . . . 114.6(2) no
    C4 C5 C6 . . . 113.0(3) no
    N3 C7 C8 . . . 113.2(2) no
    C7 C8 C9 . . . 113.5(2) no
    C8 C9 C10 . . . 113.1(3) no
    N2 C3 H3A . . . 109.00 no
    N2 C3 H3B . . . 109.00 no
    C4 C3 H3A . . . 109.00 no
    C4 C3 H3B . . . 109.00 no
    H3A C3 H3B . . . 108.00 no
    C3 C4 H4A . . . 109.00 no
    C3 C4 H4B . . . 109.00 no
    C5 C4 H4A . . . 109.00 no
    C5 C4 H4B . . . 109.00 no
    H4A C4 H4B . . . 108.00 no
    C4 C5 H5A . . . 109.00 no
    C4 C5 H5B . . . 109.00 no
    C6 C5 H5A . . . 109.00 no
    C6 C5 H5B . . . 109.00 no
    H5A C5 H5B . . . 108.00 no
    C5 C6 H6A . . . 109.00 no
    C5 C6 H6B . . . 109.00 no
    C5 C6 H6C . . . 109.00 no
    H6A C6 H6B . . . 109.00 no
    H6A C6 H6C . . . 110.00 no
    H6B C6 H6C . . . 109.00 no
    N3 C7 H7A . . . 109.00 no
    N3 C7 H7B . . . 109.00 no
    C8 C7 H7A . . . 109.00 no
    C8 C7 H7B . . . 109.00 no
    H7A C7 H7B . . . 108.00 no
    C7 C8 H8A . . . 109.00 no
    C7 C8 H8B . . . 109.00 no
    C9 C8 H8A . . . 109.00 no
    C9 C8 H8B . . . 109.00 no
    H8A C8 H8B . . . 108.00 no
    C8 C9 H9A . . . 109.00 no
    C8 C9 H9B . . . 109.00 no
    C10 C9 H9A . . . 109.00 no
    C10 C9 H9B . . . 109.00 no
    H9A C9 H9B . . . 108.00 no
    C9 C10 H10A . . . 109.00 no
    C9 C10 H10B . . . 109.00 no
    C9 C10 H10C . . . 109.00 no
    H10A C10 H10B . . . 110.00 no
    H10A C10 H10C . . . 109.00 no
    H10B C10 H10C . . . 110.00 no
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 Hg1 S1 C2 . . . . -169.87(11) no
    S1 Hg1 S1 C2 2_756 . . . -68.30(8) no
    C1 Hg1 S1 C2 2_756 . . . 32.19(11) no
    Hg1 S1 C2 N2 . . . . 51.24(18) no
    Hg1 S1 C2 N3 . . . . -129.28(17) no
    C3 N2 C2 S1 . . . . -174.74(19) no
    C3 N2 C2 N3 . . . . 5.8(3) no
    C2 N2 C3 C4 . . . . -178.1(2) no
    C7 N3 C2 S1 . . . . -2.8(3) no
    C7 N3 C2 N2 . . . . 176.7(2) no
    C2 N3 C7 C8 . . . . -88.9(3) no
    N2 C3 C4 C5 . . . . 67.9(3) no
    C3 C4 C5 C6 . . . . 179.8(3) no
    N3 C7 C8 C9 . . . . -175.0(2) no
    C7 C8 C9 C10 . . . . 175.2(3) no
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
    N2 H2 S1 2_756 0.8600 2.6800 3.479(2) 155.00 yes
    N3 H3 N1 5_555 0.8600 2.2000 2.991(3) 153.00 yes
    C7 H7B S1 . 0.9700 2.6700 3.070(3) 105.00 yes
