##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     SHELXL97
_journal_date_recd_electronic     2006-07-05
_journal_date_accepted     2006-07-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      8
_journal_page_first     m1914
_journal_page_last     m1915
_journal_paper_category     EM
_journal_coeditor_code     AT2057
_publ_contact_author_name     'Xi-Rui Zeng'
_publ_contact_author_address
;
      College of Chemistry and Chemical Engineering
      JingGangShan University
      343009 Ji'an, JiangXi
      China
;
_publ_contact_author_email     zengxirui@jgsu.edu.cn
_publ_contact_author_fax     +86-796-8100490
_publ_contact_author_phone     +86-796-8100490
_publ_section_title
;
Bis(di-2-pyridylamine)copper(I) perchlorate benzene solvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Chen, Hua-Long'
;
      College of Chemistry and Chemical Engineering
      JiangXi Province Key Laboratory of Coordination Chemistry
      JingGangShan University
      343009 Ji'an, JiangXi
      People's Republic of China
;
    'Zeng, Xi-Rui'
;
      College of Chemistry and Chemical Engineering
      JiangXi Province Key Laboratory of Coordination Chemistry
      JingGangShan University
      343009 Ji'an, JiangXi
      People's Republic of China
;
    'Li, Duo-Fu'
;
      JiangXi Province Key Laboratory of Coordination Chemistry
      JingGangShan University
      343009 Ji'an, JiangXi
      People's Republic of China
;
    'Kuang, Han-Mao'
;
      College of Chemistry and Chemical Engineering
      JiangXi Province Key Laboratory of Coordination Chemistry
      JingGangShan University
      343009 Ji'an, JiangXi
      People's Republic of China
;
    'Luo, Qiu-Yan'
;
      College of Chemistry and Chemical Engineering
      JiangXi Province Key Laboratory of Coordination Chemistry
      JingGangShan University
      343009 Ji'an, JiangXi
      People's Republic of China
;
data_I
_chemical_name_systematic
;
Bis(di-2-pyridylamine)copper(I) perchlorate benzene solvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H24 Cu N6 +, Cl O4 -, C6 H6'
_chemical_formula_sum     'C26 H24 Cl Cu N6 O4'
_chemical_formula_iupac     '[Cu (C10 H9 N3)2], Cl O4 -, C6 H6'
_chemical_formula_weight     583.50
_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_as_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     14.2353(9)
_cell_length_b     22.1952(14)
_cell_length_c     18.3608(15)
_cell_angle_alpha     90.00
_cell_angle_beta     112.5780(10)
_cell_angle_gamma     90.00
_cell_volume     5356.6(6)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     2.19
_cell_measurement_theta_max     28.34
_cell_measurement_temperature     273(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.21
_exptl_crystal_size_mid     0.08
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.447
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2400
_exptl_absorpt_coefficient_mu     0.959
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2004)'
_exptl_absorpt_correction_T_min     0.8240
_exptl_absorpt_correction_T_max     0.9581
_exptl_special_details
;
;
_diffrn_ambient_temperature     273(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 APEX-II area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     32478
_diffrn_reflns_av_R_equivalents     0.0878
_diffrn_reflns_av_sigmaI/netI     0.1101
_diffrn_reflns_theta_min     1.80
_diffrn_reflns_theta_max     28.27
_diffrn_reflns_theta_full     28.27
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -29
_diffrn_reflns_limit_k_max     29
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_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 > 2sigma(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     6623
_reflns_number_gt     3296
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1745
_refine_ls_R_factor_gt     0.0500
_refine_ls_wR_factor_gt     0.1076
_refine_ls_wR_factor_ref     0.1216
_refine_ls_goodness_of_fit_ref     1.036
_refine_ls_restrained_S_all     1.036
_refine_ls_number_reflns     6623
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.035P)²+1.0071P] 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     0.386
_refine_diff_density_min     -0.280
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'APEX2'
_computing_data_reduction     'APEX2'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'APEX2'
_computing_publication_material     'APEX2'
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
    C C21 0.8356(4) 0.66968(19) 0.4977(3) 0.143(2) Uani d G 1 . .
    H H21 0.7772 0.6685 0.4518 0.171 Uiso calc R 1 . .
    C C22 0.9284(6) 0.65182(15) 0.4961(2) 0.128(2) Uani d G 1 . .
    H H22 0.9320 0.6387 0.4492 0.153 Uiso calc R 1 . .
    C C23 1.0158(4) 0.65366(16) 0.5647(4) 0.127(2) Uani d G 1 . .
    H H23 1.0779 0.6417 0.5636 0.152 Uiso calc R 1 . .
    C C24 1.0104(3) 0.67335(18) 0.6348(3) 0.1247(18) Uani d G 1 . .
    H H24 1.0689 0.6746 0.6807 0.150 Uiso calc R 1 . .
    C C25 0.9176(5) 0.69121(15) 0.6364(2) 0.1183(18) Uani d G 1 . .
    H H25 0.9140 0.7044 0.6833 0.142 Uiso calc R 1 . .
    C C26 0.8302(3) 0.68937(18) 0.5678(4) 0.1245(19) Uani d G 1 . .
    H H26 0.7682 0.7013 0.5689 0.149 Uiso calc R 1 . .
    Cl Cl1 0.73522(8) 0.78163(5) 0.76685(6) 0.0699(3) Uani d . 1 . .
    Cu Cu1 0.70812(4) 0.54035(2) 0.91408(3) 0.0765(2) Uani d . 1 . .
    N N6 0.7157(2) 0.53113(15) 0.80728(16) 0.0653(8) Uani d . 1 . .
    N N4 0.6282(2) 0.46387(14) 0.90146(19) 0.0710(9) Uani d . 1 . .
    N N1 0.8258(2) 0.55369(14) 1.01541(16) 0.0600(8) Uani d . 1 . .
    N N2 0.7640(2) 0.64682(13) 1.04243(17) 0.0699(9) Uani d . 1 . .
    H H2 0.7789 0.6750 1.0771 0.084 Uiso calc R 1 . .
    N N3 0.6369(3) 0.61669(14) 0.92259(19) 0.0718(9) Uani d . 1 . .
    N N5 0.6736(3) 0.42833(14) 0.79915(19) 0.0822(10) Uani d . 1 . .
    H H5 0.6865 0.3953 0.7802 0.099 Uiso calc R 1 . .
    O O1 0.7120(3) 0.75688(17) 0.8288(2) 0.1517(15) Uani d . 1 . .
    O O2 0.7492(3) 0.73481(18) 0.7246(2) 0.1658(16) Uani d . 1 . .
    C C6 0.6725(3) 0.65669(16) 0.9798(2) 0.0585(10) Uani d . 1 . .
    C C5 0.8365(3) 0.60205(18) 1.0618(2) 0.0591(10) Uani d . 1 . .
    C C4 0.9232(3) 0.61012(19) 1.1312(2) 0.0742(11) Uani d . 1 . .
    H H4 0.9301 0.6445 1.1619 0.089 Uiso calc R 1 . .
    C C16 0.7019(3) 0.47873(19) 0.7699(2) 0.0645(10) Uani d . 1 . .
    C C15 0.6287(3) 0.41954(18) 0.8526(2) 0.0646(10) Uani d . 1 . .
    C C7 0.6214(3) 0.70970(17) 0.9806(2) 0.0720(11) Uani d . 1 . .
    H H7 0.6482 0.7366 1.0223 0.086 Uiso calc R 1 . .
    C C17 0.7186(3) 0.4721(2) 0.6998(3) 0.0865(13) Uani d . 1 . .
    H H17 0.7107 0.4348 0.6751 0.104 Uiso calc R 1 . .
    C C1 0.9007(3) 0.51191(18) 1.0403(2) 0.0743(11) Uani d . 1 . .
    H H1 0.8939 0.4777 1.0094 0.089 Uiso calc R 1 . .
    C C8 0.5316(4) 0.7222(2) 0.9198(3) 0.1018(15) Uani d . 1 . .
    H H8 0.4962 0.7575 0.9195 0.122 Uiso calc R 1 . .
    C C19 0.7570(4) 0.5759(2) 0.7053(3) 0.1043(15) Uani d . 1 . .
    H H19 0.7748 0.6100 0.6841 0.125 Uiso calc R 1 . .
    C C3 0.9972(3) 0.5672(2) 1.1533(3) 0.0915(14) Uani d . 1 . .
    H H3 1.0553 0.5722 1.1989 0.110 Uiso calc R 1 . .
    C C20 0.7407(3) 0.5788(2) 0.7733(3) 0.0880(13) Uani d . 1 . .
    H H20 0.7472 0.6161 0.7979 0.106 Uiso calc R 1 . .
    C C11 0.5821(4) 0.4522(2) 0.9519(3) 0.1014(15) Uani d . 1 . .
    H H11 0.5799 0.4828 0.9858 0.122 Uiso calc R 1 . .
    C C14 0.5863(3) 0.36299(19) 0.8537(3) 0.0820(12) Uani d . 1 . .
    H H14 0.5889 0.3329 0.8193 0.098 Uiso calc R 1 . .
    C C10 0.5479(4) 0.6300(2) 0.8636(3) 0.1064(16) Uani d . 1 . .
    H H10 0.5213 0.6021 0.8231 0.128 Uiso calc R 1 . .
    C C2 0.9857(3) 0.5168(2) 1.1080(3) 0.0926(14) Uani d . 1 . .
    H H2A 1.0346 0.4866 1.1229 0.111 Uiso calc R 1 . .
    C C12 0.5386(4) 0.3983(3) 0.9560(3) 0.1123(17) Uani d . 1 . .
    H H12 0.5077 0.3923 0.9918 0.135 Uiso calc R 1 . .
    C C13 0.5415(4) 0.3526(2) 0.9055(3) 0.1029(15) Uani d . 1 . .
    H H13 0.5129 0.3152 0.9071 0.124 Uiso calc R 1 . .
    C C9 0.4944(4) 0.6811(3) 0.8590(3) 0.1183(18) Uani d . 1 . .
    H H9 0.4342 0.6884 0.8160 0.142 Uiso calc R 1 . .
    C C18 0.7464(4) 0.5208(3) 0.6689(3) 0.1016(15) Uani d . 1 . .
    H H18 0.7584 0.5170 0.6228 0.122 Uiso calc R 1 . .
    O O3 0.8213(2) 0.81863(15) 0.7987(2) 0.1434(14) Uani d . 1 . .
    O O4 0.6532(3) 0.81604(17) 0.7195(2) 0.1673(16) Uani 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
    C21 C22 . 1.3900 ?
    C21 C26 . 1.3900 ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.3900 ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.3900 ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.3900 ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.3900 ?
    C25 H25 . 0.9300 ?
    C26 H26 . 0.9300 ?
    Cl1 O2 . 1.357(3) ?
    Cl1 O4 . 1.387(3) ?
    Cl1 O3 . 1.403(3) ?
    Cl1 O1 . 1.411(3) ?
    Cu1 N1 . 1.990(3) yes
    Cu1 N4 . 2.007(3) yes
    Cu1 N3 . 2.011(3) yes
    Cu1 N6 . 2.016(3) yes
    N6 C16 . 1.326(4) ?
    N6 C20 . 1.344(5) ?
    N4 C15 . 1.333(4) ?
    N4 C11 . 1.349(5) ?
    N1 C5 . 1.341(4) ?
    N1 C1 . 1.354(4) ?
    N2 C5 . 1.378(4) ?
    N2 C6 . 1.385(4) ?
    N2 H2 . 0.8600 ?
    N3 C6 . 1.319(4) ?
    N3 C10 . 1.347(5) ?
    N5 C16 . 1.367(4) ?
    N5 C15 . 1.376(5) ?
    N5 H5 . 0.8600 ?
    C6 C7 . 1.386(5) ?
    C5 C4 . 1.405(5) ?
    C4 C3 . 1.361(5) ?
    C4 H4 . 0.9300 ?
    C16 C17 . 1.404(5) ?
    C15 C14 . 1.396(5) ?
    C7 C8 . 1.364(5) ?
    C7 H7 . 0.9300 ?
    C17 C18 . 1.348(6) ?
    C17 H17 . 0.9300 ?
    C1 C2 . 1.365(5) ?
    C1 H1 . 0.9300 ?
    C8 C9 . 1.381(6) ?
    C8 H8 . 0.9300 ?
    C19 C20 . 1.356(5) ?
    C19 C18 . 1.374(6) ?
    C19 H19 . 0.9300 ?
    C3 C2 . 1.365(5) ?
    C3 H3 . 0.9300 ?
    C20 H20 . 0.9300 ?
    C11 C12 . 1.364(6) ?
    C11 H11 . 0.9300 ?
    C14 C13 . 1.354(5) ?
    C14 H14 . 0.9300 ?
    C10 C9 . 1.349(6) ?
    C10 H10 . 0.9300 ?
    C2 H2A . 0.9300 ?
    C12 C13 . 1.385(6) ?
    C12 H12 . 0.9300 ?
    C13 H13 . 0.9300 ?
    C9 H9 . 0.9300 ?
    C18 H18 . 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
    C22 C21 C26 . . 120.0 ?
    C22 C21 H21 . . 120.0 ?
    C26 C21 H21 . . 120.0 ?
    C23 C22 C21 . . 120.0 ?
    C23 C22 H22 . . 120.0 ?
    C21 C22 H22 . . 120.0 ?
    C22 C23 C24 . . 120.0 ?
    C22 C23 H23 . . 120.0 ?
    C24 C23 H23 . . 120.0 ?
    C25 C24 C23 . . 120.0 ?
    C25 C24 H24 . . 120.0 ?
    C23 C24 H24 . . 120.0 ?
    C26 C25 C24 . . 120.0 ?
    C26 C25 H25 . . 120.0 ?
    C24 C25 H25 . . 120.0 ?
    C25 C26 C21 . . 120.0 ?
    C25 C26 H26 . . 120.0 ?
    C21 C26 H26 . . 120.0 ?
    O2 Cl1 O4 . . 109.6(3) ?
    O2 Cl1 O3 . . 113.0(3) ?
    O4 Cl1 O3 . . 109.2(2) ?
    O2 Cl1 O1 . . 107.1(3) ?
    O4 Cl1 O1 . . 108.6(3) ?
    O3 Cl1 O1 . . 109.2(2) ?
    N1 Cu1 N4 . . 118.04(12) yes
    N1 Cu1 N3 . . 94.04(13) yes
    N4 Cu1 N3 . . 116.16(13) yes
    N1 Cu1 N6 . . 125.76(12) yes
    N4 Cu1 N6 . . 92.39(13) yes
    N3 Cu1 N6 . . 112.23(13) yes
    C16 N6 C20 . . 117.6(3) ?
    C16 N6 Cu1 . . 122.7(3) ?
    C20 N6 Cu1 . . 119.6(3) ?
    C15 N4 C11 . . 116.8(4) ?
    C15 N4 Cu1 . . 123.5(3) ?
    C11 N4 Cu1 . . 119.1(3) ?
    C5 N1 C1 . . 116.8(3) ?
    C5 N1 Cu1 . . 124.2(3) ?
    C1 N1 Cu1 . . 119.0(3) ?
    C5 N2 C6 . . 134.5(3) ?
    C5 N2 H2 . . 112.7 ?
    C6 N2 H2 . . 112.7 ?
    C6 N3 C10 . . 116.6(3) ?
    C6 N3 Cu1 . . 125.3(3) ?
    C10 N3 Cu1 . . 118.0(3) ?
    C16 N5 C15 . . 133.2(3) ?
    C16 N5 H5 . . 113.4 ?
    C15 N5 H5 . . 113.4 ?
    N3 C6 N2 . . 120.4(3) ?
    N3 C6 C7 . . 122.5(4) ?
    N2 C6 C7 . . 117.1(4) ?
    N1 C5 N2 . . 121.5(3) ?
    N1 C5 C4 . . 121.6(4) ?
    N2 C5 C4 . . 116.9(4) ?
    C3 C4 C5 . . 119.4(4) ?
    C3 C4 H4 . . 120.3 ?
    C5 C4 H4 . . 120.3 ?
    N6 C16 N5 . . 121.5(4) ?
    N6 C16 C17 . . 121.5(4) ?
    N5 C16 C17 . . 117.0(4) ?
    N4 C15 N5 . . 120.0(4) ?
    N4 C15 C14 . . 122.7(4) ?
    N5 C15 C14 . . 117.3(4) ?
    C8 C7 C6 . . 119.7(4) ?
    C8 C7 H7 . . 120.2 ?
    C6 C7 H7 . . 120.2 ?
    C18 C17 C16 . . 118.8(4) ?
    C18 C17 H17 . . 120.6 ?
    C16 C17 H17 . . 120.6 ?
    N1 C1 C2 . . 124.1(4) ?
    N1 C1 H1 . . 118.0 ?
    C2 C1 H1 . . 118.0 ?
    C7 C8 C9 . . 118.4(4) ?
    C7 C8 H8 . . 120.8 ?
    C9 C8 H8 . . 120.8 ?
    C20 C19 C18 . . 117.7(4) ?
    C20 C19 H19 . . 121.2 ?
    C18 C19 H19 . . 121.2 ?
    C4 C3 C2 . . 119.6(4) ?
    C4 C3 H3 . . 120.2 ?
    C2 C3 H3 . . 120.2 ?
    N6 C20 C19 . . 124.0(4) ?
    N6 C20 H20 . . 118.0 ?
    C19 C20 H20 . . 118.0 ?
    N4 C11 C12 . . 123.9(5) ?
    N4 C11 H11 . . 118.1 ?
    C12 C11 H11 . . 118.1 ?
    C13 C14 C15 . . 119.1(4) ?
    C13 C14 H14 . . 120.5 ?
    C15 C14 H14 . . 120.5 ?
    N3 C10 C9 . . 124.7(4) ?
    N3 C10 H10 . . 117.7 ?
    C9 C10 H10 . . 117.7 ?
    C3 C2 C1 . . 118.5(4) ?
    C3 C2 H2A . . 120.7 ?
    C1 C2 H2A . . 120.7 ?
    C11 C12 C13 . . 118.3(5) ?
    C11 C12 H12 . . 120.9 ?
    C13 C12 H12 . . 120.9 ?
    C14 C13 C12 . . 119.3(5) ?
    C14 C13 H13 . . 120.3 ?
    C12 C13 H13 . . 120.3 ?
    C10 C9 C8 . . 118.2(5) ?
    C10 C9 H9 . . 120.9 ?
    C8 C9 H9 . . 120.9 ?
    C17 C18 C19 . . 120.3(4) ?
    C17 C18 H18 . . 119.8 ?
    C19 C18 H18 . . 119.8 ?
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 O1 7_667 0.86 2.26 3.108(4) 168.0 yes
    N5 H5 O3 4_646 0.86 2.21 3.043(4) 162.9 yes
