##############################################################################
###                                                                        ###
###        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                #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2006-09-12
_journal_date_accepted     2006-09-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue     10
_journal_page_first     m2627
_journal_page_last     m2628
_journal_paper_category     EM
_journal_coeditor_code     BT2181
_publ_contact_author
;
     Dr. Seik Weng Ng
     Department of Chemistry
     University of Malaya
     50603 Kuala Lumpur
     Malaysia
;
_publ_contact_author_email     seikweng@um.edu.my
_publ_contact_author_fax     '03 7967 4193'
_publ_contact_author_phone     '03 7967 6778'
_publ_section_title
;
Bis(2-methyl-1H-indole-3-carbaldehyde
benzoylhydrazonato-κ²N,O)copper(II) pyridine disolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Ali, Hapipah M.'
;
     Department of Chemistry
     University of Malaya
     50603 Kuala Lumpur
     Malaysia
;
    'Najwa, Mohd Idris'
;
     Department of Chemistry
     University of Malaya
     50603 Kuala Lumpur
     Malaysia
;
    'Xie, Ming-Jin'
;
     School Chemistry
     Yunnan University
     Kunming 650092
     People's Republic of China
;
    'Ng, Seik Weng'
;
     Department of Chemistry
     University of Malaya
     50603 Kuala Lumpur
     Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis(2-methyl-1H-indole-3-carbaldehyde benzoylhydrazonato-κ²N,O)copper(II)
pyridine disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C34 H28 Cu N6 O2, 2C5 H5 N'
_chemical_formula_sum     'C44 H38 Cu N8 O2'
_chemical_formula_iupac     '[Cu (C17 H14 N3 O1)2], 2C5 H5 N'
_chemical_formula_weight     774.36
_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     22.552(2)
_cell_length_b     9.0760(10)
_cell_length_c     19.107(2)
_cell_angle_alpha     90.00
_cell_angle_beta     100.5030(10)
_cell_angle_gamma     90.00
_cell_volume     3845.5(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4184
_cell_measurement_theta_min     2.4
_cell_measurement_theta_max     23.8
_cell_measurement_temperature     293(2)
_exptl_crystal_description     Fragment
_exptl_crystal_colour     Brown
_exptl_crystal_size_max     0.36
_exptl_crystal_size_mid     0.23
_exptl_crystal_size_min     0.17
_exptl_crystal_density_diffrn     1.338
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1612
_exptl_absorpt_coefficient_mu     0.617
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.783
_exptl_absorpt_correction_T_max     0.902
_diffrn_ambient_temperature     295(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     16507
_diffrn_reflns_av_R_equivalents     0.028
_diffrn_reflns_av_sigmaI/netI     0.025
_diffrn_reflns_theta_min     1.8
_diffrn_reflns_theta_max     26.4
_diffrn_reflns_theta_full     26.4
_diffrn_measured_fraction_theta_max     1.00
_diffrn_measured_fraction_theta_full     1.00
_diffrn_reflns_limit_h_min     -28
_diffrn_reflns_limit_h_max     28
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_reflns_number_total     3943
_reflns_number_gt     3103
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.050
_refine_ls_R_factor_gt     0.036
_refine_ls_wR_factor_gt     0.096
_refine_ls_wR_factor_ref     0.105
_refine_ls_goodness_of_fit_ref     1.02
_refine_ls_restrained_S_all     1.02
_refine_ls_number_reflns     3943
_refine_ls_number_parameters     255
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0541P)²+1.8992P] 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     0.207
_refine_diff_density_min     -0.250
_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'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEXII (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'X-SEED (Barbour, 2001)'
_computing_publication_material     SHELXL97
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
    Cu Cu1 0.2500 0.7500 0.5000 0.04340(10)
                                          Uani d S 1 . .
    O O1 0.30920(10)
                   0.8700(2) 0.55800(10)
                                       0.0493(4) Uani d . 1 . .
    N N1 0.22750(10)
                   0.9414(2) 0.60780(10)
                                       0.0445(4) Uani d . 1 . .
    N N2 0.19730(10)
                   0.8448(2) 0.55640(10)
                                       0.0427(4) Uani d . 1 . .
    N N3 0.00150(10)
                   0.9523(2) 0.59970(10)
                                       0.0508(4) Uani d D 1 . .
    N N4 -0.12540(10)
                    0.9620(3) 0.61110(10)
                                        0.0696(6) Uani d . 1 . .
    C C1 0.32580(10)
                   1.0368(2) 0.65540(10)
                                       0.0431(5) Uani d . 1 . .
    C C2 0.38650(10)
                   1.0467(2) 0.65110(10)
                                       0.0497(5) Uani d . 1 . .
    C C3 0.42440(10)
                   1.1372(3) 0.69710(10)
                                       0.0602(6) Uani d . 1 . .
    C C4 0.40280(10)
                   1.2182(3) 0.74780(10)
                                       0.0598(6) Uani d . 1 . .
    C C5 0.34270(10)
                   1.2088(3) 0.75300(10)
                                       0.0625(6) Uani d . 1 . .
    C C6 0.30450(10)
                   1.1189(3) 0.70700(10)
                                       0.0569(6) Uani d . 1 . .
    C C7 0.28510(10)
                   0.9432(2) 0.60390(10)
                                       0.0426(5) Uani d . 1 . .
    C C8 0.13900(10)
                   0.8354(2) 0.54680(10)
                                       0.0410(4) Uani d . 1 . .
    C C9 0.09410(10)
                   0.9144(2) 0.57640(10)
                                       0.0387(4) Uani d . 1 . .
    C C10 0.03600(10)
                    0.8574(2) 0.57000(10)
                                        0.0422(4) Uani d . 1 . .
    C C11 0.01060(10)
                    0.7152(3) 0.53930(10)
                                        0.0585(6) Uani d . 1 . .
    C C12 0.03450(10)
                    1.0751(2) 0.62430(10)
                                        0.0494(5) Uani d . 1 . .
    C C13 0.01590(10)
                    1.2013(3) 0.65550(10)
                                        0.0674(7) Uani d . 1 . .
    C C14 0.05690(10)
                    1.3105(3) 0.6737(2) 0.0792(8) Uani d . 1 . .
    C C15 0.11560(10)
                    1.2972(3) 0.6609(2) 0.0771(8) Uani d . 1 . .
    C C16 0.13390(10)
                    1.1724(3) 0.62940(10)
                                        0.0602(6) Uani d . 1 . .
    C C17 0.09370(10)
                    1.0568(2) 0.61110(10)
                                        0.0442(5) Uani d . 1 . .
    C C18 -0.16940(10)
                     0.8940(3) 0.5690(2) 0.0790(10)
                                                  Uani d . 1 . .
    C C19 -0.22990(10)
                     0.9151(4) 0.5733(2) 0.1010(10)
                                                  Uani d . 1 . .
    C C20 -0.2438(2) 1.0103(5) 0.6227(3) 0.115(2) Uani d . 1 . .
    C C21 -0.1992(2) 1.0812(4) 0.6653(2) 0.1120(10)
                                                  Uani d . 1 . .
    C C22 -0.14080(10)
                     1.0528(4) 0.6591(2) 0.0890(10)
                                                  Uani d . 1 . .
    H H3n -0.0360(10)
                    0.942(3) 0.6020(10)
                                      0.077(8) Uiso d D 1 . .
    H H2 0.4017 0.9921 0.6171 0.060 Uiso calc R 1 . .
    H H3 0.4649 1.1435 0.6937 0.072 Uiso calc R 1 . .
    H H4 0.4287 1.2792 0.7785 0.072 Uiso calc R 1 . .
    H H5 0.3279 1.2628 0.7874 0.075 Uiso calc R 1 . .
    H H6 0.2640 1.1131 0.7105 0.068 Uiso calc R 1 . .
    H H8 0.1230 0.7632 0.5142 0.049 Uiso calc R 1 . .
    H H11a 0.0261 0.6940 0.4968 0.088 Uiso calc R 1 . .
    H H11b -0.0326 0.7223 0.5279 0.088 Uiso calc R 1 . .
    H H11c 0.0218 0.6377 0.5733 0.088 Uiso calc R 1 . .
    H H13 -0.0234 1.2105 0.6636 0.081 Uiso calc R 1 . .
    H H14 0.0457 1.3956 0.6951 0.095 Uiso calc R 1 . .
    H H15 0.1429 1.3736 0.6738 0.093 Uiso calc R 1 . .
    H H16 0.1730 1.1658 0.6204 0.072 Uiso calc R 1 . .
    H H18 -0.1600 0.8291 0.5350 0.094 Uiso calc R 1 . .
    H H19 -0.2601 0.8650 0.5429 0.121 Uiso calc R 1 . .
    H H20 -0.2838 1.0260 0.6268 0.138 Uiso calc R 1 . .
    H H21 -0.2078 1.1487 0.6987 0.134 Uiso calc R 1 . .
    H H22 -0.1102 1.0998 0.6904 0.106 Uiso calc R 1 . .
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
    Cu1 O1 . 1.9130(10)
                      no
    Cu1 O1 7_566 1.9130(10)
                          no
    Cu1 N2 . 1.944(2) no
    Cu1 N2 7_566 1.944(2) no
    O1 C7 . 1.296(2) no
    N1 C7 . 1.316(2) no
    N1 N2 . 1.398(2) no
    N2 C8 . 1.298(2) no
    N3 C10 . 1.354(3) no
    N3 C12 . 1.375(3) no
    N4 C18 . 1.313(4) no
    N4 C22 . 1.327(4) no
    C1 C6 . 1.389(3) no
    C1 C2 . 1.390(3) no
    C1 C7 . 1.483(3) no
    C2 C3 . 1.379(3) no
    C3 C4 . 1.374(3) no
    C4 C5 . 1.381(4) no
    C5 C6 . 1.380(3) no
    C8 C9 . 1.438(2) no
    C9 C10 . 1.393(3) no
    C9 C17 . 1.453(3) no
    C10 C11 . 1.488(3) no
    C12 C13 . 1.390(3) no
    C12 C17 . 1.412(3) no
    C13 C14 . 1.357(4) no
    C14 C15 . 1.395(4) no
    C15 C16 . 1.380(3) no
    C16 C17 . 1.390(3) no
    C18 C19 . 1.393(4) no
    C19 C20 . 1.358(5) no
    C20 C21 . 1.338(6) no
    C21 C22 . 1.368(4) no
    N3 H3n . 0.850(10)
                     no
    C2 H2 . 0.93 no
    C3 H3 . 0.93 no
    C4 H4 . 0.93 no
    C5 H5 . 0.93 no
    C6 H6 . 0.93 no
    C8 H8 . 0.93 no
    C11 H11a . 0.96 no
    C11 H11b . 0.96 no
    C11 H11c . 0.96 no
    C13 H13 . 0.93 no
    C14 H14 . 0.93 no
    C15 H15 . 0.93 no
    C16 H16 . 0.93 no
    C18 H18 . 0.93 no
    C19 H19 . 0.93 no
    C20 H20 . 0.93 no
    C21 H21 . 0.93 no
    C22 H22 . 0.93 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_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 O1 . 7_566 180 no
    O1 Cu1 N2 . . 81.96(6) no
    O1 Cu1 N2 . 7_566 98.04(6) no
    O1 Cu1 N2 7_566 . 98.04(6) no
    O1 Cu1 N2 7_566 7_566 81.96(6) no
    N2 Cu1 N2 . 7_566 180 no
    C7 O1 Cu1 . . 110.40(10)
                           no
    C7 N1 N2 . . 109.1(2) no
    C8 N2 N1 . . 119.5(2) no
    C8 N2 Cu1 . . 126.80(10)
                           no
    N1 N2 Cu1 . . 113.50(10)
                           no
    C10 N3 C12 . . 110.0(2) no
    C18 N4 C22 . . 116.8(2) no
    C6 C1 C2 . . 118.55(19) no
    C6 C1 C7 . . 121.78(18) no
    C2 C1 C7 . . 119.65(18) no
    C3 C2 C1 . . 120.3(2) no
    C4 C3 C2 . . 120.6(2) no
    C3 C4 C5 . . 119.8(2) no
    C6 C5 C4 . . 119.8(2) no
    C5 C6 C1 . . 120.9(2) no
    O1 C7 N1 . . 124.9(2) no
    O1 C7 C1 . . 117.2(2) no
    N1 C7 C1 . . 117.8(2) no
    N2 C8 C9 . . 132.9(2) no
    C10 C9 C8 . . 119.9(2) no
    C10 C9 C17 . . 106.7(2) no
    C8 C9 C17 . . 133.3(2) no
    N3 C10 C9 . . 109.3(2) no
    N3 C10 C11 . . 120.5(2) no
    C9 C10 C11 . . 130.2(2) no
    N3 C12 C13 . . 128.8(2) no
    N3 C12 C17 . . 108.3(2) no
    C13 C12 C17 . . 122.8(2) no
    C14 C13 C12 . . 117.9(2) no
    C13 C14 C15 . . 121.0(2) no
    C16 C15 C14 . . 121.1(3) no
    C15 C16 C17 . . 119.7(2) no
    C16 C17 C12 . . 117.5(2) no
    C16 C17 C9 . . 136.7(2) no
    C12 C17 C9 . . 105.7(2) no
    N4 C18 C19 . . 122.6(3) no
    C20 C19 C18 . . 118.8(4) no
    C21 C20 C19 . . 119.0(3) no
    C20 C21 C22 . . 119.1(4) no
    N4 C22 C21 . . 123.7(4) no
    C10 N3 H3n . . 127(2) no
    C12 N3 H3n . . 123(2) no
    C3 C2 H2 . . 119.9 no
    C1 C2 H2 . . 119.9 no
    C4 C3 H3 . . 119.7 no
    C2 C3 H3 . . 119.7 no
    C3 C4 H4 . . 120.1 no
    C5 C4 H4 . . 120.1 no
    C6 C5 H5 . . 120.1 no
    C4 C5 H5 . . 120.1 no
    C5 C6 H6 . . 119.5 no
    C1 C6 H6 . . 119.5 no
    N2 C8 H8 . . 113.6 no
    C9 C8 H8 . . 113.6 no
    C10 C11 H11a . . 109.5 no
    C10 C11 H11b . . 109.5 no
    H11a C11 H11b . . 109.5 no
    C10 C11 H11c . . 109.5 no
    H11a C11 H11c . . 109.5 no
    H11b C11 H11c . . 109.5 no
    C14 C13 H13 . . 121.1 no
    C12 C13 H13 . . 121.1 no
    C13 C14 H14 . . 119.5 no
    C15 C14 H14 . . 119.5 no
    C16 C15 H15 . . 119.4 no
    C14 C15 H15 . . 119.4 no
    C15 C16 H16 . . 120.2 no
    C17 C16 H16 . . 120.2 no
    N4 C18 H18 . . 118.7 no
    C19 C18 H18 . . 118.7 no
    C20 C19 H19 . . 120.6 no
    C18 C19 H19 . . 120.6 no
    C21 C20 H20 . . 120.5 no
    C19 C20 H20 . . 120.5 no
    C20 C21 H21 . . 120.5 no
    C22 C21 H21 . . 120.5 no
    N4 C22 H22 . . 118.1 no
    C21 C22 H22 . . 118.1 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
    C7 O1 Cu1 N2 . . . 7_566 -177.60(10)
                                       no
    C7 O1 Cu1 N2 . . . . 2.40(10)
                                no
    C7 N1 N2 C8 . . . . -174.2(2) no
    C7 N1 N2 Cu1 . . . . 0.4(2) no
    O1 Cu1 N2 C8 . . . . 172.5(2) no
    O1 Cu1 N2 C8 7_566 . . . -7.5(2) no
    O1 Cu1 N2 N1 . . . . -1.60(10)
                                 no
    O1 Cu1 N2 N1 7_566 . . . 178.40(10)
                                      no
    C6 C1 C2 C3 . . . . -0.4(3) no
    C7 C1 C2 C3 . . . . 177.8(2) no
    C1 C2 C3 C4 . . . . 0.3(4) no
    C2 C3 C4 C5 . . . . 0.1(4) no
    C3 C4 C5 C6 . . . . -0.4(4) no
    C4 C5 C6 C1 . . . . 0.3(4) no
    C2 C1 C6 C5 . . . . 0.2(4) no
    C7 C1 C6 C5 . . . . -178.0(2) no
    Cu1 O1 C7 N1 . . . . -3.2(3) no
    Cu1 O1 C7 C1 . . . . 177.20(10)
                                  no
    N2 N1 C7 O1 . . . . 1.9(3) no
    N2 N1 C7 C1 . . . . -178.6(2) no
    C6 C1 C7 O1 . . . . -179.6(2) no
    C2 C1 C7 O1 . . . . 2.3(3) no
    C6 C1 C7 N1 . . . . 0.8(3) no
    C2 C1 C7 N1 . . . . -177.3(2) no
    N1 N2 C8 C9 . . . . 4.7(3) no
    Cu1 N2 C8 C9 . . . . -169.2(2) no
    N2 C8 C9 C10 . . . . -163.9(2) no
    N2 C8 C9 C17 . . . . 20.8(4) no
    C12 N3 C10 C9 . . . . 1.9(2) no
    C12 N3 C10 C11 . . . . 180.0(2) no
    C8 C9 C10 N3 . . . . -178.1(2) no
    C17 C9 C10 N3 . . . . -1.7(2) no
    C8 C9 C10 C11 . . . . 4.1(3) no
    C17 C9 C10 C11 . . . . -179.5(2) no
    C10 N3 C12 C13 . . . . 177.0(2) no
    C10 N3 C12 C17 . . . . -1.3(2) no
    N3 C12 C13 C14 . . . . -178.1(3) no
    C17 C12 C13 C14 . . . . -0.1(4) no
    C12 C13 C14 C15 . . . . 0.7(5) no
    C13 C14 C15 C16 . . . . -0.1(5) no
    C14 C15 C16 C17 . . . . -1.1(5) no
    C15 C16 C17 C12 . . . . 1.6(4) no
    C15 C16 C17 C9 . . . . 177.6(3) no
    N3 C12 C17 C16 . . . . 177.3(2) no
    C13 C12 C17 C16 . . . . -1.1(3) no
    N3 C12 C17 C9 . . . . 0.2(2) no
    C13 C12 C17 C9 . . . . -178.2(2) no
    C10 C9 C17 C16 . . . . -175.4(3) no
    C8 C9 C17 C16 . . . . 0.3(4) no
    C10 C9 C17 C12 . . . . 0.9(2) no
    C8 C9 C17 C12 . . . . 176.6(2) no
    C22 N4 C18 C19 . . . . 0.4(4) no
    N4 C18 C19 C20 . . . . 0.3(5) no
    C18 C19 C20 C21 . . . . 0.3(5) no
    C19 C20 C21 C22 . . . . -1.7(5) no
    C18 N4 C22 C21 . . . . -1.9(5) no
    C20 C21 C22 N4 . . . . 2.6(5) 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
    N3 H3n N4 . 0.850(10)
                        2.070(10)
                                2.910(3) 169(3) yes
