##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, 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     'SHELXL-2014/7'
_database_code_depnum_ccdc_archive     'CCDC 1510010'
_chemical_name_systematic
;\
Bis{1-[(benzotriazol-1-yl)methyl]-1H-imidazole-\
κN³}dibromidozinc(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H18 Br2 N10 Zn'
_chemical_formula_sum     'C20 H18 Br2 N10 Zn'
_chemical_formula_iupac     '[Zn Br2 (C10 H9 N5)2]'
_chemical_formula_weight     623.63
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'P b c n'
_space_group_name_Hall     '-P 2n 2ab'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z+1/2'
    '-x, y, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z-1/2'
    'x, -y, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     11.498(2)
_cell_length_b     11.715(2)
_cell_length_c     17.071(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     2299.4(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5172
_cell_measurement_theta_min     2.1354
_cell_measurement_theta_max     27.8286
_cell_measurement_temperature     293(2)
_exptl_crystal_description     Prism
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.170
_exptl_crystal_size_mid     0.160
_exptl_crystal_size_min     0.120
_exptl_crystal_density_diffrn     1.801
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1232
_exptl_absorpt_coefficient_mu     4.575
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_shelx_estimated_absorpt_T_min     0.510
_shelx_estimated_absorpt_T_max     0.610
_exptl_absorpt_correction_T_min     0.7415
_exptl_absorpt_correction_T_max     1.0000
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Rigaku Saturn'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     28.5714
_diffrn_reflns_number     14163
_diffrn_reflns_av_R_equivalents     0.0441
_diffrn_reflns_theta_min     2.386
_diffrn_reflns_theta_max     25.999
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     21
_refine_special_details     ?
_reflns_number_total     2271
_reflns_number_gt     1977
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0519
_refine_ls_R_factor_gt     0.0416
_refine_ls_wR_factor_gt     0.0781
_refine_ls_wR_factor_ref     0.0822
_refine_ls_goodness_of_fit_ref     1.124
_refine_ls_restrained_S_all     1.124
_refine_ls_number_reflns     2271
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0336P)²+1.2668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.453
_refine_diff_density_min     -0.417
_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'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
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
    Zn Zn1 0.0000 0.36417(5) 0.2500 0.03343(17) Uani d 1 . .
    Br Br1 0.06408(4) 0.46925(3) 0.13951(2) 0.04817(15) Uani d 1 . .
    N N1 0.1306(3) 0.2646(2) 0.29102(15) 0.0345(7) Uani d 1 . .
    N N2 0.2490(3) 0.1814(2) 0.37410(14) 0.0324(6) Uani d 1 . .
    N N3 0.2304(3) 0.0759(2) 0.49422(15) 0.0338(7) Uani d 1 . .
    N N4 0.2355(3) -0.0394(2) 0.48559(18) 0.0458(8) Uani d 1 . .
    N N5 0.1587(3) -0.0850(2) 0.53165(19) 0.0471(8) Uani d 1 . .
    C C1 0.1668(3) 0.2613(3) 0.36456(19) 0.0341(8) Uani d 1 . .
    H H1A 0.1390 0.3082 0.4043 0.041 Uiso calc 1 . .
    C C2 0.1949(3) 0.1836(3) 0.2520(2) 0.0403(9) Uani d 1 . .
    H H2A 0.1896 0.1676 0.1988 0.048 Uiso calc 1 . .
    C C3 0.2663(3) 0.1314(3) 0.3027(2) 0.0417(9) Uani d 1 . .
    H H3A 0.3178 0.0725 0.2915 0.050 Uiso calc 1 . .
    C C4 0.3044(3) 0.1492(3) 0.44837(19) 0.0366(8) Uani d 1 . .
    H H4A 0.3771 0.1102 0.4376 0.044 Uiso calc 1 . .
    H H4B 0.3221 0.2176 0.4781 0.044 Uiso calc 1 . .
    C C5 0.1482(3) 0.1042(3) 0.54808(18) 0.0331(8) Uani d 1 . .
    C C6 0.1113(3) 0.2074(3) 0.58013(19) 0.0378(8) Uani d 1 . .
    H H6A 0.1434 0.2768 0.5649 0.045 Uiso calc 1 . .
    C C7 0.0256(4) 0.2008(4) 0.6349(2) 0.0475(10) Uani d 1 . .
    H H7A 0.0002 0.2677 0.6588 0.057 Uiso calc 1 . .
    C C8 -0.0260(4) 0.0971(4) 0.6568(2) 0.0537(11) Uani d 1 . .
    H H8A -0.0870 0.0972 0.6925 0.064 Uiso calc 1 . .
    C C9 0.0119(4) -0.0037(4) 0.6266(2) 0.0515(11) Uani d 1 . .
    H H9A -0.0209 -0.0727 0.6420 0.062 Uiso calc 1 . .
    C C10 0.1019(3) 0.0002(3) 0.5716(2) 0.0376(9) 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
    Zn1 N1 . 2.026(3) y
    Zn1 N1 3 2.026(3) ?
    Zn1 Br1 . 2.3698(6) y
    Zn1 Br1 3 2.3699(6) ?
    N1 C1 . 1.323(4) ?
    N1 C2 . 1.374(4) ?
    N2 C1 . 1.340(4) ?
    N2 C3 . 1.366(4) ?
    N2 C4 . 1.469(4) ?
    N3 N4 . 1.360(4) ?
    N3 C5 . 1.360(4) ?
    N3 C4 . 1.440(4) ?
    N4 N5 . 1.298(4) ?
    N5 C10 . 1.374(5) ?
    C1 H1A . 0.9300 ?
    C2 C3 . 1.341(5) ?
    C2 H2A . 0.9300 ?
    C3 H3A . 0.9300 ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C5 C10 . 1.389(5) ?
    C5 C6 . 1.393(5) ?
    C6 C7 . 1.361(5) ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.403(6) ?
    C7 H7A . 0.9300 ?
    C8 C9 . 1.359(6) ?
    C8 H8A . 0.9300 ?
    C9 C10 . 1.398(6) ?
    C9 H9A . 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
    N1 Zn1 N1 . 3 109.71(16) y
    N1 Zn1 Br1 . . 110.10(8) y
    N1 Zn1 Br1 3 . 104.74(8) y
    N1 Zn1 Br1 . 3 104.74(8) ?
    N1 Zn1 Br1 3 3 110.10(8) ?
    Br1 Zn1 Br1 . 3 117.41(3) y
    C1 N1 C2 . . 105.7(3) ?
    C1 N1 Zn1 . . 125.3(2) ?
    C2 N1 Zn1 . . 128.9(2) ?
    C1 N2 C3 . . 107.1(3) ?
    C1 N2 C4 . . 126.2(3) ?
    C3 N2 C4 . . 126.6(3) ?
    N4 N3 C5 . . 110.2(3) ?
    N4 N3 C4 . . 120.5(3) ?
    C5 N3 C4 . . 129.3(3) ?
    N5 N4 N3 . . 108.3(3) ?
    N4 N5 C10 . . 109.0(3) ?
    N1 C1 N2 . . 111.0(3) ?
    N1 C1 H1A . . 124.5 ?
    N2 C1 H1A . . 124.5 ?
    C3 C2 N1 . . 109.3(3) ?
    C3 C2 H2A . . 125.3 ?
    N1 C2 H2A . . 125.3 ?
    C2 C3 N2 . . 106.9(3) ?
    C2 C3 H3A . . 126.5 ?
    N2 C3 H3A . . 126.5 ?
    N3 C4 N2 . . 111.4(3) ?
    N3 C4 H4A . . 109.3 ?
    N2 C4 H4A . . 109.3 ?
    N3 C4 H4B . . 109.3 ?
    N2 C4 H4B . . 109.3 ?
    H4A C4 H4B . . 108.0 ?
    N3 C5 C10 . . 104.4(3) ?
    N3 C5 C6 . . 133.5(3) ?
    C10 C5 C6 . . 122.0(3) ?
    C7 C6 C5 . . 116.2(3) ?
    C7 C6 H6A . . 121.9 ?
    C5 C6 H6A . . 121.9 ?
    C6 C7 C8 . . 122.5(4) ?
    C6 C7 H7A . . 118.7 ?
    C8 C7 H7A . . 118.7 ?
    C9 C8 C7 . . 121.1(4) ?
    C9 C8 H8A . . 119.5 ?
    C7 C8 H8A . . 119.5 ?
    C8 C9 C10 . . 117.6(4) ?
    C8 C9 H9A . . 121.2 ?
    C10 C9 H9A . . 121.2 ?
    N5 C10 C5 . . 108.1(3) ?
    N5 C10 C9 . . 131.5(4) ?
    C5 C10 C9 . . 120.4(4) ?
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
    C5 N3 N4 N5 . . . . 0.5(4) ?
    C4 N3 N4 N5 . . . . -178.4(3) ?
    N3 N4 N5 C10 . . . . -0.2(4) ?
    C2 N1 C1 N2 . . . . -1.0(4) ?
    Zn1 N1 C1 N2 . . . . 175.7(2) ?
    C3 N2 C1 N1 . . . . 0.2(4) ?
    C4 N2 C1 N1 . . . . -176.4(3) ?
    C1 N1 C2 C3 . . . . 1.4(4) ?
    Zn1 N1 C2 C3 . . . . -175.2(3) ?
    N1 C2 C3 N2 . . . . -1.3(4) ?
    C1 N2 C3 C2 . . . . 0.6(4) ?
    C4 N2 C3 C2 . . . . 177.3(3) ?
    N4 N3 C4 N2 . . . . 89.6(4) ?
    C5 N3 C4 N2 . . . . -89.0(4) ?
    C1 N2 C4 N3 . . . . 78.5(4) ?
    C3 N2 C4 N3 . . . . -97.5(4) ?
    N4 N3 C5 C10 . . . . -0.6(4) ?
    C4 N3 C5 C10 . . . . 178.1(3) ?
    N4 N3 C5 C6 . . . . 177.4(4) ?
    C4 N3 C5 C6 . . . . -3.8(6) ?
    N3 C5 C6 C7 . . . . -178.9(4) ?
    C10 C5 C6 C7 . . . . -1.1(5) ?
    C5 C6 C7 C8 . . . . -1.9(6) ?
    C6 C7 C8 C9 . . . . 3.3(6) ?
    C7 C8 C9 C10 . . . . -1.6(6) ?
    N4 N5 C10 C5 . . . . -0.2(4) ?
    N4 N5 C10 C9 . . . . 179.0(4) ?
    N3 C5 C10 N5 . . . . 0.5(4) ?
    C6 C5 C10 N5 . . . . -177.8(3) ?
    N3 C5 C10 C9 . . . . -178.8(3) ?
    C6 C5 C10 C9 . . . . 2.8(5) ?
    C8 C9 C10 N5 . . . . 179.4(4) ?
    C8 C9 C10 C5 . . . . -1.4(6) ?
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
    C4 H4A Br1 6_656 0.97 3.01 3.951(4) 163
    C4 H4B N5 8_665 0.97 2.50 3.449(5) 167
data_II
_audit_creation_method     'SHELXL-2014/7'
_database_code_depnum_ccdc_archive     'CCDC 1510011'
_chemical_name_systematic
;\
Bis{1-[(benzotriazol-1-yl)methyl]-1H-imidazole-\
κN³}diiodidozinc(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H18 I2 N10 Zn'
_chemical_formula_sum     'C20 H18 I2 N10 Zn'
_chemical_formula_iupac     '[Zn I2 (C10 H9 N5)2]'
_chemical_formula_weight     717.61
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'P b c n'
_space_group_name_Hall     '-P 2n 2ab'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z+1/2'
    '-x, y, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z-1/2'
    'x, -y, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     11.729(2)
_cell_length_b     11.853(2)
_cell_length_c     17.563(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     2441.7(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6875
_cell_measurement_theta_min     1.7180
_cell_measurement_theta_max     27.9524
_cell_measurement_temperature     293(2)
_exptl_crystal_description     Prism
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.160
_exptl_crystal_size_mid     0.130
_exptl_crystal_size_min     0.080
_exptl_crystal_density_diffrn     1.952
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1376
_exptl_absorpt_coefficient_mu     3.564
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_shelx_estimated_absorpt_T_min     0.599
_shelx_estimated_absorpt_T_max     0.764
_exptl_absorpt_correction_T_min     0.8133
_exptl_absorpt_correction_T_max     1.0000
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Rigaku Saturn'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     28.5714
_diffrn_reflns_number     14216
_diffrn_reflns_av_R_equivalents     0.0334
_diffrn_reflns_theta_min     2.319
_diffrn_reflns_theta_max     25.997
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     21
_refine_special_details     ?
_reflns_number_total     2400
_reflns_number_gt     2235
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0362
_refine_ls_R_factor_gt     0.0322
_refine_ls_wR_factor_gt     0.0618
_refine_ls_wR_factor_ref     0.0638
_refine_ls_goodness_of_fit_ref     1.143
_refine_ls_restrained_S_all     1.143
_refine_ls_number_reflns     2400
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0216P)²+3.1101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.480
_refine_diff_density_min     -0.615
_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'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
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
    Zn Zn1 0.0000 0.13958(5) 0.2500 0.03295(14) Uani d 1 . .
    I I1 0.07239(2) 0.02815(2) 0.36520(2) 0.04549(10) Uani d 1 . .
    N N1 0.1276(2) 0.2374(2) 0.20866(16) 0.0351(6) Uani d 1 . .
    N N2 0.2447(3) 0.3164(2) 0.12729(15) 0.0343(6) Uani d 1 . .
    N N3 0.2266(3) 0.4231(2) 0.01187(16) 0.0361(7) Uani d 1 . .
    N N4 0.2339(3) 0.5370(3) 0.02233(19) 0.0506(9) Uani d 1 . .
    N N5 0.1625(3) 0.5859(3) -0.0232(2) 0.0565(10) Uani d 1 . .
    C C1 0.1626(3) 0.2395(3) 0.13763(19) 0.0369(8) Uani d 1 . .
    H H1A 0.1339 0.1933 0.0993 0.044 Uiso calc 1 . .
    C C2 0.1920(3) 0.3170(3) 0.2461(2) 0.0467(9) Uani d 1 . .
    H H2A 0.1869 0.3337 0.2977 0.056 Uiso calc 1 . .
    C C3 0.2636(4) 0.3670(3) 0.1966(2) 0.0478(10) Uani d 1 . .
    H H3A 0.3154 0.4243 0.2071 0.057 Uiso calc 1 . .
    C C4 0.2979(3) 0.3478(3) 0.0548(2) 0.0400(8) Uani d 1 . .
    H H4A 0.3706 0.3839 0.0647 0.048 Uiso calc 1 . .
    H H4B 0.3122 0.2802 0.0251 0.048 Uiso calc 1 . .
    C C5 0.1478(3) 0.3994(3) -0.04272(19) 0.0359(8) Uani d 1 . .
    C C6 0.1064(4) 0.5050(3) -0.0647(2) 0.0452(10) Uani d 1 . .
    C C7 0.0211(4) 0.5127(4) -0.1207(2) 0.0611(14) Uani d 1 . .
    H H7A -0.0089 0.5819 -0.1353 0.073 Uiso calc 1 . .
    C C8 -0.0156(4) 0.4150(5) -0.1524(3) 0.0633(13) Uani d 1 . .
    H H8A -0.0724 0.4177 -0.1892 0.076 Uiso calc 1 . .
    C C9 0.0293(4) 0.3101(4) -0.1314(2) 0.0574(11) Uani d 1 . .
    H H9A 0.0031 0.2455 -0.1558 0.069 Uiso calc 1 . .
    C C10 0.1101(3) 0.3002(3) -0.0764(2) 0.0450(9) Uani d 1 . .
    H H10A 0.1389 0.2303 -0.0620 0.054 Uiso calc 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
    Zn1 N1 3 2.028(3) ?
    Zn1 N1 . 2.028(3) y
    Zn1 I1 3 2.5610(5) ?
    Zn1 I1 . 2.5611(5) y
    N1 C1 . 1.313(4) ?
    N1 C2 . 1.377(4) ?
    N2 C1 . 1.339(4) ?
    N2 C3 . 1.375(4) ?
    N2 C4 . 1.465(4) ?
    N3 C5 . 1.361(5) ?
    N3 N4 . 1.365(4) ?
    N3 C4 . 1.438(5) ?
    N4 N5 . 1.295(5) ?
    N5 C6 . 1.374(6) ?
    C1 H1A . 0.9300 ?
    C2 C3 . 1.346(5) ?
    C2 H2A . 0.9300 ?
    C3 H3A . 0.9300 ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C5 C10 . 1.389(5) ?
    C5 C6 . 1.396(5) ?
    C6 C7 . 1.405(7) ?
    C7 C8 . 1.355(7) ?
    C7 H7A . 0.9300 ?
    C8 C9 . 1.399(7) ?
    C8 H8A . 0.9300 ?
    C9 C10 . 1.359(6) ?
    C9 H9A . 0.9300 ?
    C10 H10A . 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
    N1 Zn1 N1 3 . 110.27(16) y
    N1 Zn1 I1 3 3 109.45(8) ?
    N1 Zn1 I1 . 3 104.87(8) ?
    N1 Zn1 I1 3 . 104.87(8) y
    N1 Zn1 I1 . . 109.45(8) y
    I1 Zn1 I1 3 . 117.91(3) y
    C1 N1 C2 . . 105.7(3) ?
    C1 N1 Zn1 . . 125.5(2) ?
    C2 N1 Zn1 . . 128.8(2) ?
    C1 N2 C3 . . 107.0(3) ?
    C1 N2 C4 . . 126.7(3) ?
    C3 N2 C4 . . 126.1(3) ?
    C5 N3 N4 . . 110.0(3) ?
    C5 N3 C4 . . 129.5(3) ?
    N4 N3 C4 . . 120.5(3) ?
    N5 N4 N3 . . 108.6(3) ?
    N4 N5 C6 . . 108.9(3) ?
    N1 C1 N2 . . 111.5(3) ?
    N1 C1 H1A . . 124.3 ?
    N2 C1 H1A . . 124.3 ?
    C3 C2 N1 . . 109.6(3) ?
    C3 C2 H2A . . 125.2 ?
    N1 C2 H2A . . 125.2 ?
    C2 C3 N2 . . 106.2(3) ?
    C2 C3 H3A . . 126.9 ?
    N2 C3 H3A . . 126.9 ?
    N3 C4 N2 . . 111.5(3) ?
    N3 C4 H4A . . 109.3 ?
    N2 C4 H4A . . 109.3 ?
    N3 C4 H4B . . 109.3 ?
    N2 C4 H4B . . 109.3 ?
    H4A C4 H4B . . 108.0 ?
    N3 C5 C10 . . 133.7(3) ?
    N3 C5 C6 . . 104.3(3) ?
    C10 C5 C6 . . 122.0(4) ?
    N5 C6 C5 . . 108.2(4) ?
    N5 C6 C7 . . 131.8(4) ?
    C5 C6 C7 . . 120.0(4) ?
    C8 C7 C6 . . 117.2(4) ?
    C8 C7 H7A . . 121.4 ?
    C6 C7 H7A . . 121.4 ?
    C7 C8 C9 . . 122.1(4) ?
    C7 C8 H8A . . 118.9 ?
    C9 C8 H8A . . 118.9 ?
    C10 C9 C8 . . 121.7(5) ?
    C10 C9 H9A . . 119.1 ?
    C8 C9 H9A . . 119.1 ?
    C9 C10 C5 . . 116.9(4) ?
    C9 C10 H10A . . 121.6 ?
    C5 C10 H10A . . 121.6 ?
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
    C5 N3 N4 N5 . . . . 0.4(4) ?
    C4 N3 N4 N5 . . . . 179.3(3) ?
    N3 N4 N5 C6 . . . . 0.0(4) ?
    C2 N1 C1 N2 . . . . -0.6(4) ?
    Zn1 N1 C1 N2 . . . . 177.1(2) ?
    C3 N2 C1 N1 . . . . 0.0(4) ?
    C4 N2 C1 N1 . . . . -175.3(3) ?
    C1 N1 C2 C3 . . . . 0.9(5) ?
    Zn1 N1 C2 C3 . . . . -176.7(3) ?
    N1 C2 C3 N2 . . . . -0.9(5) ?
    C1 N2 C3 C2 . . . . 0.6(4) ?
    C4 N2 C3 C2 . . . . 175.9(4) ?
    C5 N3 C4 N2 . . . . -93.0(4) ?
    N4 N3 C4 N2 . . . . 88.3(4) ?
    C1 N2 C4 N3 . . . . 78.9(4) ?
    C3 N2 C4 N3 . . . . -95.4(4) ?
    N4 N3 C5 C10 . . . . 177.6(4) ?
    C4 N3 C5 C10 . . . . -1.3(6) ?
    N4 N3 C5 C6 . . . . -0.5(4) ?
    C4 N3 C5 C6 . . . . -179.4(3) ?
    N4 N5 C6 C5 . . . . -0.3(4) ?
    N4 N5 C6 C7 . . . . 179.4(4) ?
    N3 C5 C6 N5 . . . . 0.5(4) ?
    C10 C5 C6 N5 . . . . -177.9(3) ?
    N3 C5 C6 C7 . . . . -179.3(3) ?
    C10 C5 C6 C7 . . . . 2.3(5) ?
    N5 C6 C7 C8 . . . . 178.8(4) ?
    C5 C6 C7 C8 . . . . -1.5(6) ?
    C6 C7 C8 C9 . . . . -0.5(6) ?
    C7 C8 C9 C10 . . . . 1.9(7) ?
    C8 C9 C10 C5 . . . . -1.1(6) ?
    N3 C5 C10 C9 . . . . -178.9(4) ?
    C6 C5 C10 C9 . . . . -1.0(6) ?
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
    C4 H4A I1 6_666 0.97 3.17 4.112(4) 165
    C4 H4B N5 8_655 0.97 2.47 3.424(5) 167
data_Huang
_journal_date_recd_electronic     2016-09-10
_journal_date_accepted     2016-10-14
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2016
_journal_volume     72
_journal_issue     11
_journal_page_first     917
_journal_page_last     922
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229616016430
_journal_coeditor_code     SK3637
_publ_contact_author_name     'Dr Qiu-Ying Huang'
_publ_contact_author_address
;
Department of Chemical Engineering,
Henan Polytechnic Institute,
473009, Nanyang, Henan,
People's Republic of China
;
_publ_contact_author_email     'huangqy72@163.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     '+86 13803886040'
_publ_section_title
;
Syntheses, structures and properties of two new isostructural zinc(II) complexes
based on 1-[(benzotriazol-1-yl)methyl]-1H-imidazole
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Chun-Li Liu' .
;
Department of Chemical Engineering,
Henan Polytechnic Institute,
473009 Nanyang, Henan,
People's Republic of China
;
    'Xu Wei' .
;
Department of Chemical Engineering,
Henan Polytechnic Institute,
473009 Nanyang, Henan,
People's Republic of China
;
    'Qiu-Ying Huang' .
;
Department of Chemical Engineering,
Henan Polytechnic Institute,
473009 Nanyang, Henan,
People's Republic of China
;
    'Xiang-Ru Meng' .
;
The College of Chemistry and Molecular Engineering,
Zhengzhou University,
450001 Zhengzhou, Henan,
People's Republic of China
;
_publ_section_synopsis
;
Two new isostructural zinc(II) complexes based on the
1-[(benzotriazol-1-yl)methyl]-1H-imidazole (bmi) ligand exhibit
mononuclear structures, in which the bmi ligands coordinate to the central
metal ions in a monodentate mode.
;
