##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# 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_I
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_journal_date_recd_electronic     2023-06-06
_journal_date_accepted     2023-11-22
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2023
_journal_volume     79
_journal_issue      1
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989023010125
_journal_coeditor_code     DJ2067
_publ_contact_author_name     'Batirbay Torambetov'
_publ_contact_author_address
;
National University of Uzbekistan named after Mirzo Ulugbek,
4 University St, Tashkent, 100174, Uzbekistan
;
_publ_contact_author_email     'torambetov_b@mail.ru'
_publ_contact_author_fax     ?
_publ_contact_author_phone     '+998913042025'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of a cadmium complex
of naphthalene-1,5-disulfonate and o-phenylenediamine
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Suyunov, Jabbor' .
;
Termez State University, Barkamol Avlod St. 43, Termez, 190111,
Uzbekistan
;
    'Torambetov, Batirbay' .
;
National University of Uzbekistan named after Mirzo Ulugbek, 4 University St,
Tashkent, 100174,
Uzbekistan
;
    'Turaev, Khayit' .
;
Termez State University, Barkamol Avlod St. 43, Termez, 190111,
Uzbekistan
;
    'Kadirova, Shakhnoza' .
;
National University of Uzbekistan named after Mirzo Ulugbek, 4 University St,
Tashkent, 100174,
Uzbekistan
;
    'Alimnazarov, Bekmurod' .
;
Termez State University, Barkamol Avlod St. 43, Termez, 190111,
Uzbekistan
;
    'Ashurov, Jamshid' .
;
Institute of Bioorganic Chemistry, Academy of Sciences of Uzbekistan,
M. Ulugbek St. 83, Tashkent, 100125,
Uzbekistan
;
_publ_section_synopsis
;
The molecular and crystal structure of a cadmium complex of
naphthalene-1,5-disulfonate and o-phenylenediamine was studied and
Hirshfeld surfaces and fingerprint plots were generated to investigate the
various intermolecular interactions.
;
_chemical_name_systematic
;\
Bis(benzene-1,2-diamine-κ²N,N')bis(benzene-1,2-diamine-\
κN)cadmium(II) naphthalene-1,5-disulfonate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H32 Cd N8 2+, C10 H6 O6 S2 2-'
_chemical_formula_sum     'C34 H38 Cd N8 O6 S2'
_chemical_formula_iupac     '[Cd (C6 H8 N2)4] (C10 H6 O6 S2)'
_chemical_formula_weight     831.24
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'C 1 2/c 1'
_space_group_name_Hall     '-C 2yc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     23.5743(2)
_cell_length_b     7.72860(10)
_cell_length_c     19.7260(2)
_cell_angle_alpha     90
_cell_angle_beta     103.8580(10)
_cell_angle_gamma     90
_cell_volume     3489.39(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     13387
_cell_measurement_theta_min     3.8510
_cell_measurement_theta_max     71.2930
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.3
_exptl_crystal_size_mid     0.26
_exptl_crystal_size_min     0.2
_exptl_crystal_density_diffrn     1.582
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1704
_exptl_absorpt_coefficient_mu     6.618
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_absorpt_correction_T_min     0.69753
_exptl_absorpt_correction_T_max     1.00000
_diffrn_ambient_temperature     293(2)
_diffrn_source     'micro-focus sealed X-ray tube'
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     mirror
_diffrn_measurement_device_type
                         'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector     'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean     10.0000
_diffrn_reflns_number     16542
_diffrn_reflns_av_R_equivalents     0.0298
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_theta_min     3.863
_diffrn_reflns_theta_max     71.426
_diffrn_reflns_theta_full     67.684
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -23
_diffrn_reflns_limit_h_max     28
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     24
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     3390
_reflns_number_gt     3298
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0230
_refine_ls_R_factor_gt     0.0225
_refine_ls_wR_factor_gt     0.0602
_refine_ls_wR_factor_ref     0.0605
_refine_ls_goodness_of_fit_ref     1.040
_refine_ls_restrained_S_all     1.040
_refine_ls_number_reflns     3390
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0374P)²+1.6331P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.293
_refine_diff_density_min     -0.506
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_refine_ls_extinction_coef     0.00060(3)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         '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'
    'Cd' 'Cd' 0.1185 4.6533
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.3331 0.5567
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlisPro 1.171.42.89a (Rigaku OD, 2022)
;
_computing_cell_refinement
;
CrysAlisPro 1.171.42.89a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.89a (Rigaku OD, 2022)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  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_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cd Cd1 0.500000 0.30368(2) 0.750000 0.03390(8) Uani d 1 . .
    S S1 0.57283(2) 0.75940(6) 0.64093(2) 0.03278(11) Uani d 1 . .
    O O3 0.63434(6) 0.7592(2) 0.67223(8) 0.0538(4) Uani d 1 . .
    O O2 0.53752(7) 0.82032(19) 0.68767(7) 0.0461(4) Uani d 1 . .
    O O1 0.55070(7) 0.59515(18) 0.60921(8) 0.0471(3) Uani d 1 . .
    N N3 0.55688(7) 0.5428(2) 0.81048(8) 0.0324(3) Uani d 1 . .
    N N1 0.56647(7) 0.2566(2) 0.68088(9) 0.0359(3) Uani d 1 . .
    N N2 0.57034(7) 0.0874(2) 0.80405(10) 0.0412(4) Uani d 1 . .
    C C17 0.50295(7) 0.9405(2) 0.52814(8) 0.0264(3) Uani d 1 . .
    C C7 0.61049(7) 0.5314(2) 0.86432(8) 0.0320(4) Uani d 1 . .
    N N4 0.55812(9) 0.3778(3) 0.93793(11) 0.0553(5) Uani d 1 . .
    C C15 0.60837(7) 0.9911(2) 0.55757(9) 0.0334(4) Uani d 1 . .
    H H15 0.645358 0.968869 0.585633 0.040 Uiso calc 1 . .
    C C16 0.56084(7) 0.9092(2) 0.57062(8) 0.0277(3) Uani d 1 . .
    C C13 0.54760(8) 1.1410(3) 0.46009(9) 0.0341(4) Uani d 1 . .
    H H13 0.543889 1.218105 0.423086 0.041 Uiso calc 1 . .
    C C14 0.60174(8) 1.1089(3) 0.50191(10) 0.0382(4) Uani d 1 . .
    H H14 0.634285 1.165022 0.493536 0.046 Uiso calc 1 . .
    C C12 0.60984(8) 0.4504(3) 0.92721(9) 0.0391(4) Uani d 1 . .
    C C6 0.62457(8) 0.1375(2) 0.78897(10) 0.0361(4) Uani d 1 . .
    C C1 0.62273(8) 0.2241(2) 0.72671(10) 0.0348(4) Uani d 1 . .
    C C2 0.67355(10) 0.2866(3) 0.71257(13) 0.0493(5) Uani d 1 . .
    H H2 0.672048 0.345609 0.671084 0.059 Uiso calc 1 . .
    C C8 0.66153(9) 0.5986(3) 0.85278(11) 0.0468(5) Uani d 1 . .
    H H8 0.661275 0.653233 0.810709 0.056 Uiso calc 1 . .
    C C5 0.67805(9) 0.1121(3) 0.83592(12) 0.0506(5) Uani d 1 . .
    H H5 0.679763 0.052972 0.877417 0.061 Uiso calc 1 . .
    C C11 0.66247(10) 0.4376(3) 0.97790(12) 0.0572(6) Uani d 1 . .
    H H11 0.663070 0.383961 1.020270 0.069 Uiso calc 1 . .
    C C3 0.72678(10) 0.2621(4) 0.75990(16) 0.0609(6) Uani d 1 . .
    H H3 0.760948 0.304468 0.750326 0.073 Uiso calc 1 . .
    C C4 0.72872(10) 0.1742(3) 0.82129(15) 0.0619(7) Uani d 1 . .
    H H4 0.764382 0.156738 0.853024 0.074 Uiso calc 1 . .
    C C9 0.71343(10) 0.5848(4) 0.90398(14) 0.0677(7) Uani d 1 . .
    H H9 0.747926 0.630189 0.896406 0.081 Uiso calc 1 . .
    C C10 0.71319(11) 0.5032(4) 0.96591(14) 0.0718(8) Uani d 1 . .
    H H10 0.747871 0.492453 1.000044 0.086 Uiso calc 1 . .
    H H3A 0.5610(10) 0.613(4) 0.7782(13) 0.049(7) Uiso d 1 . .
    H H2A 0.5562(12) 0.003(4) 0.7824(14) 0.063(8) Uiso d 1 . .
    H H1A 0.5530(11) 0.162(4) 0.6578(13) 0.051(7) Uiso d 1 . .
    H H1B 0.5681(12) 0.337(4) 0.6538(15) 0.064(9) Uiso d 1 . .
    H H3B 0.5317(11) 0.593(3) 0.8244(13) 0.054(7) Uiso d 1 . .
    H H4A 0.5264(13) 0.448(4) 0.9240(14) 0.064(8) Uiso d 1 . .
    H H2B 0.5746(12) 0.072(4) 0.8486(16) 0.071(9) Uiso d 1 . .
    H H4B 0.5614(16) 0.361(5) 0.980(2) 0.102(13) Uiso d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    Cd1 N3 2_656 2.4230(15) ?
    Cd1 N3 . 2.4230(15) ?
    Cd1 N1 2_656 2.3388(16) ?
    Cd1 N1 . 2.3388(16) ?
    Cd1 N2 . 2.4153(17) ?
    Cd1 N2 2_656 2.4153(17) ?
    S1 O3 . 1.4335(15) ?
    S1 O2 . 1.4601(15) ?
    S1 O1 . 1.4556(15) ?
    S1 C16 . 1.7765(16) ?
    N3 C7 . 1.446(2) ?
    N3 H3A . 0.86(3) ?
    N3 H3B . 0.81(3) ?
    N1 C1 . 1.437(2) ?
    N1 H1A . 0.88(3) ?
    N1 H1B . 0.83(3) ?
    N2 C6 . 1.434(2) ?
    N2 H2A . 0.81(3) ?
    N2 H2B . 0.87(3) ?
    C17 C17 5_676 1.423(3) ?
    C17 C16 . 1.440(2) ?
    C17 C13 5_676 1.415(2) ?
    C7 C12 . 1.393(3) ?
    C7 C8 . 1.379(3) ?
    N4 C12 . 1.403(3) ?
    N4 H4A . 0.91(3) ?
    N4 H4B . 0.82(4) ?
    C15 H15 . 0.9300 ?
    C15 C16 . 1.364(2) ?
    C15 C14 . 1.406(3) ?
    C13 H13 . 0.9300 ?
    C13 C14 . 1.366(2) ?
    C14 H14 . 0.9300 ?
    C12 C11 . 1.398(3) ?
    C6 C1 . 1.390(3) ?
    C6 C5 . 1.388(3) ?
    C1 C2 . 1.381(3) ?
    C2 H2 . 0.9300 ?
    C2 C3 . 1.386(3) ?
    C8 H8 . 0.9300 ?
    C8 C9 . 1.392(3) ?
    C5 H5 . 0.9300 ?
    C5 C4 . 1.380(4) ?
    C11 H11 . 0.9300 ?
    C11 C10 . 1.370(4) ?
    C3 H3 . 0.9300 ?
    C3 C4 . 1.380(4) ?
    C4 H4 . 0.9300 ?
    C9 H9 . 0.9300 ?
    C9 C10 . 1.376(4) ?
    C10 H10 . 0.9300 ?
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
    N3 Cd1 N3 2_656 . 80.58(7) ?
    N1 Cd1 N3 2_656 . 101.57(6) ?
    N1 Cd1 N3 2_656 2_656 92.10(6) ?
    N1 Cd1 N3 . 2_656 101.57(6) ?
    N1 Cd1 N3 . . 92.10(6) ?
    N1 Cd1 N1 2_656 . 162.11(10) ?
    N1 Cd1 N2 . . 70.41(6) ?
    N1 Cd1 N2 . 2_656 96.90(6) ?
    N1 Cd1 N2 2_656 . 96.89(6) ?
    N1 Cd1 N2 2_656 2_656 70.41(6) ?
    N2 Cd1 N3 . . 94.02(6) ?
    N2 Cd1 N3 . 2_656 170.30(6) ?
    N2 Cd1 N3 2_656 2_656 94.02(6) ?
    N2 Cd1 N3 2_656 . 170.30(6) ?
    N2 Cd1 N2 . 2_656 92.41(9) ?
    O3 S1 O2 . . 113.53(10) ?
    O3 S1 O1 . . 113.92(10) ?
    O3 S1 C16 . . 107.01(9) ?
    O2 S1 C16 . . 105.95(8) ?
    O1 S1 O2 . . 110.66(9) ?
    O1 S1 C16 . . 105.00(8) ?
    Cd1 N3 H3A . . 105.4(16) ?
    Cd1 N3 H3B . . 99.6(19) ?
    C7 N3 Cd1 . . 126.76(11) ?
    C7 N3 H3A . . 110.4(16) ?
    C7 N3 H3B . . 111.3(18) ?
    H3A N3 H3B . . 100(2) ?
    Cd1 N1 H1A . . 102.8(16) ?
    Cd1 N1 H1B . . 114(2) ?
    C1 N1 Cd1 . . 107.87(12) ?
    C1 N1 H1A . . 110.1(17) ?
    C1 N1 H1B . . 111(2) ?
    H1A N1 H1B . . 111(3) ?
    Cd1 N2 H2A . . 100(2) ?
    Cd1 N2 H2B . . 116.2(19) ?
    C6 N2 Cd1 . . 105.88(12) ?
    C6 N2 H2A . . 113(2) ?
    C6 N2 H2B . . 110.7(19) ?
    H2A N2 H2B . . 111(3) ?
    C17 C17 C16 5_676 . 117.68(18) ?
    C13 C17 C17 5_676 5_676 119.12(18) ?
    C13 C17 C16 5_676 . 123.20(15) ?
    C12 C7 N3 . . 119.18(16) ?
    C8 C7 N3 . . 119.98(17) ?
    C8 C7 C12 . . 120.84(17) ?
    C12 N4 H4A . . 113.3(18) ?
    C12 N4 H4B . . 110(3) ?
    H4A N4 H4B . . 106(3) ?
    C16 C15 H15 . . 119.8 ?
    C16 C15 C14 . . 120.34(15) ?
    C14 C15 H15 . . 119.8 ?
    C17 C16 S1 . . 121.00(12) ?
    C15 C16 S1 . . 117.74(12) ?
    C15 C16 C17 . . 121.26(15) ?
    C17 C13 H13 5_676 . 119.3 ?
    C14 C13 C17 . 5_676 121.44(16) ?
    C14 C13 H13 . . 119.3 ?
    C15 C14 H14 . . 119.9 ?
    C13 C14 C15 . . 120.15(16) ?
    C13 C14 H14 . . 119.9 ?
    C7 C12 N4 . . 120.60(17) ?
    C7 C12 C11 . . 118.13(19) ?
    C11 C12 N4 . . 121.22(19) ?
    C1 C6 N2 . . 118.20(16) ?
    C5 C6 N2 . . 122.42(19) ?
    C5 C6 C1 . . 119.26(18) ?
    C6 C1 N1 . . 117.96(17) ?
    C2 C1 N1 . . 121.76(19) ?
    C2 C1 C6 . . 120.12(19) ?
    C1 C2 H2 . . 119.8 ?
    C1 C2 C3 . . 120.4(2) ?
    C3 C2 H2 . . 119.8 ?
    C7 C8 H8 . . 119.9 ?
    C7 C8 C9 . . 120.1(2) ?
    C9 C8 H8 . . 119.9 ?
    C6 C5 H5 . . 119.8 ?
    C4 C5 C6 . . 120.3(2) ?
    C4 C5 H5 . . 119.8 ?
    C12 C11 H11 . . 119.6 ?
    C10 C11 C12 . . 120.8(2) ?
    C10 C11 H11 . . 119.6 ?
    C2 C3 H3 . . 120.2 ?
    C4 C3 C2 . . 119.5(2) ?
    C4 C3 H3 . . 120.2 ?
    C5 C4 H4 . . 119.8 ?
    C3 C4 C5 . . 120.4(2) ?
    C3 C4 H4 . . 119.8 ?
    C8 C9 H9 . . 120.3 ?
    C10 C9 C8 . . 119.3(2) ?
    C10 C9 H9 . . 120.3 ?
    C11 C10 C9 . . 120.8(2) ?
    C11 C10 H10 . . 119.6 ?
    C9 C10 H10 . . 119.6 ?
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
    Cd1 N3 C7 C12 . . . . -62.9(2) ?
    Cd1 N3 C7 C8 . . . . 116.43(18) ?
    Cd1 N1 C1 C6 . . . . 33.6(2) ?
    Cd1 N1 C1 C2 . . . . -141.87(17) ?
    Cd1 N2 C6 C1 . . . . -31.2(2) ?
    Cd1 N2 C6 C5 . . . . 144.82(18) ?
    O3 S1 C16 C17 . . . . -179.81(14) ?
    O3 S1 C16 C15 . . . . 1.27(17) ?
    O2 S1 C16 C17 . . . . -58.37(15) ?
    O2 S1 C16 C15 . . . . 122.71(15) ?
    O1 S1 C16 C17 . . . . 58.79(15) ?
    O1 S1 C16 C15 . . . . -120.12(15) ?
    N3 C7 C12 N4 . . . . 1.2(3) ?
    N3 C7 C12 C11 . . . . 178.65(19) ?
    N3 C7 C8 C9 . . . . -178.7(2) ?
    N1 C1 C2 C3 . . . . 176.0(2) ?
    N2 C6 C1 N1 . . . . -0.6(3) ?
    N2 C6 C1 C2 . . . . 174.92(19) ?
    N2 C6 C5 C4 . . . . -175.1(2) ?
    C17 C17 C16 S1 5_676 . . . -178.68(15) ?
    C17 C17 C16 C15 5_676 . . . 0.2(3) ?
    C17 C13 C14 C15 5_676 . . . 0.8(3) ?
    C7 C12 C11 C10 . . . . 0.0(4) ?
    C7 C8 C9 C10 . . . . 0.2(4) ?
    N4 C12 C11 C10 . . . . 177.5(3) ?
    C16 C15 C14 C13 . . . . -0.6(3) ?
    C13 C17 C16 S1 5_676 . . . 1.4(2) ?
    C13 C17 C16 C15 5_676 . . . -179.75(17) ?
    C14 C15 C16 S1 . . . . 178.96(14) ?
    C14 C15 C16 C17 . . . . 0.0(3) ?
    C12 C7 C8 C9 . . . . 0.6(3) ?
    C12 C11 C10 C9 . . . . 0.7(5) ?
    C6 C1 C2 C3 . . . . 0.7(3) ?
    C6 C5 C4 C3 . . . . 0.0(4) ?
    C1 C6 C5 C4 . . . . 0.9(3) ?
    C1 C2 C3 C4 . . . . 0.1(4) ?
    C2 C3 C4 C5 . . . . -0.5(4) ?
    C8 C7 C12 N4 . . . . -178.1(2) ?
    C8 C7 C12 C11 . . . . -0.7(3) ?
    C8 C9 C10 C11 . . . . -0.8(5) ?
    C5 C6 C1 N1 . . . . -176.70(19) ?
    C5 C6 C1 C2 . . . . -1.2(3) ?
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
    N3 H3A O2 . 0.86(3) 2.36(3) 3.185(2) 160(2) yes
    N2 H2A O2 1_545 0.81(3) 2.30(3) 3.046(3) 154(3) yes
    N1 H1B O1 . 0.83(3) 2.18(3) 2.955(2) 156(3) yes
    N3 H3B O2 2_656 0.81(3) 2.37(3) 3.097(2) 150(2) yes
    N4 H4A O1 2_656 0.91(3) 2.11(3) 3.021(3) 176(3) yes
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     0.241
_shelx_estimated_absorpt_T_max     0.351
