#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/32/4303232.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4303232
loop_
_publ_author_name
'Abiodun Omokehinde Eseola'
'Wen Li'
'Rong Gao'
'Min Zhang'
'Xiang Hao'
'Tongling Liang'
'Nelson Okpako Obi-Egbedi'
'Wen-Hua Sun'
_publ_contact_author
;
Wen-Hua_Sun
Institute_of_Chemistry
Chinese_Academy_of_Sciences
Beijing_100080
China
;
_publ_section_title
;
Syntheses, Structures, and Fluorescent Properties of
2-(1H-Imidazol-2-yl)phenols and Their Neutral Zn(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9133
_journal_page_last               9146
_journal_paper_doi               10.1021/ic9008703
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C26 H30 N4 O2 Zn'
_chemical_formula_weight         495.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.06(3)
_cell_angle_beta                 110.62(3)
_cell_angle_gamma                102.46(3)
_cell_formula_units_Z            2
_cell_length_a                   11.207(2)
_cell_length_b                   11.295(2)
_cell_length_c                   12.353(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.93
_cell_volume                     1366.3(7)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16816
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  .9080
_exptl_absorpt_correction_T_min  .7573
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .13
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1030P)²+0.4766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                5375
_reflns_number_total             6209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9008703_si_001_4.cif
_cod_data_source_block           Z1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1366.2(5)
_cod_database_code               4303232
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0636
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.69521(3) 0.75852(3) 0.70890(3) 0.03133(15) Uani 1 1 d . . .
O2 O 0.5421(2) 0.7646(2) 0.74317(19) 0.0419(6) Uani 1 1 d . . .
N3 N 0.5983(2) 0.6926(2) 0.5326(2) 0.0289(5) Uani 1 1 d . . .
N1 N 0.8498(2) 0.9115(2) 0.7925(2) 0.0301(5) Uani 1 1 d . . .
N2 N 1.0610(2) 1.0238(2) 0.8850(2) 0.0274(5) Uani 1 1 d . . .
H2A H 1.1486 1.0442 0.9237 0.033 Uiso 1 1 calc R . .
O1 O 0.7881(2) 0.6427(2) 0.77040(19) 0.0338(5) Uani 1 1 d . . .
N4 N 0.4248(2) 0.5793(2) 0.3648(2) 0.0294(5) Uani 1 1 d . . .
H4A H 0.3414 0.5389 0.3130 0.035 Uiso 1 1 calc R . .
C22 C 0.5375(3) 0.5866(3) 0.3397(3) 0.0309(6) Uani 1 1 d . . .
C7 C 0.9744(3) 0.9055(3) 0.8470(2) 0.0267(6) Uani 1 1 d . . .
C20 C 0.4644(3) 0.6443(3) 0.4814(2) 0.0266(5) Uani 1 1 d . . .
C6 C 1.0132(3) 0.7936(3) 0.8666(2) 0.0264(5) Uani 1 1 d . . .
C21 C 0.6444(3) 0.6569(3) 0.4452(3) 0.0304(6) Uani 1 1 d . . .
C8 C 0.8594(3) 1.0371(3) 0.7966(3) 0.0325(6) Uani 1 1 d . . .
C2 C 0.9702(3) 0.5722(3) 0.8610(3) 0.0320(6) Uani 1 1 d . . .
H2 H 0.9093 0.4894 0.8370 0.038 Uiso 1 1 calc R . .
C4 C 1.1955(3) 0.7107(3) 0.9574(3) 0.0403(7) Uani 1 1 d . . .
H4 H 1.2886 0.7239 0.9994 0.048 Uiso 1 1 calc R . .
C14 C 0.4142(3) 0.7193(3) 0.6632(3) 0.0334(6) Uani 1 1 d . . .
C19 C 0.3719(3) 0.6605(3) 0.5389(3) 0.0285(6) Uani 1 1 d . . .
C5 C 1.1499(3) 0.8095(3) 0.9291(3) 0.0343(6) Uani 1 1 d . . .
H5 H 1.2130 0.8909 0.9526 0.041 Uiso 1 1 calc R . .
C25 C 0.5274(3) 0.5266(4) 0.2171(3) 0.0419(7) Uani 1 1 d . . .
H25A H 0.5168 0.4353 0.2068 0.050 Uiso 1 1 calc R . .
H25B H 0.6120 0.5654 0.2111 0.050 Uiso 1 1 calc R . .
C3 C 1.1038(3) 0.5918(3) 0.9240(3) 0.0355(7) Uani 1 1 d . . .
H3 H 1.1341 0.5236 0.9449 0.043 Uiso 1 1 calc R . .
C18 C 0.2334(3) 0.6168(3) 0.4641(3) 0.0349(6) Uani 1 1 d . . .
H18 H 0.2046 0.5784 0.3800 0.042 Uiso 1 1 calc R . .
C9 C 0.9915(3) 1.1076(3) 0.8542(3) 0.0311(6) Uani 1 1 d . . .
C1 C 0.9196(3) 0.6714(3) 0.8304(2) 0.0266(6) Uani 1 1 d . . .
C12 C 1.0592(3) 1.2451(3) 0.8784(3) 0.0371(7) Uani 1 1 d . . .
H12A H 1.1429 1.2739 0.9531 0.044 Uiso 1 1 calc R . .
H12B H 1.0000 1.2944 0.8919 0.044 Uiso 1 1 calc R . .
C15 C 0.3160(3) 0.7289(4) 0.7064(3) 0.0426(8) Uani 1 1 d . . .
H15 H 0.3432 0.7683 0.7901 0.051 Uiso 1 1 calc R . .
C23 C 0.7917(3) 0.6915(3) 0.4734(3) 0.0392(7) Uani 1 1 d . . .
H23A H 0.8040 0.6435 0.4043 0.047 Uiso 1 1 calc R . .
H23B H 0.8375 0.6650 0.5448 0.047 Uiso 1 1 calc R . .
C24 C 0.8585(4) 0.8325(4) 0.4989(3) 0.0485(9) Uani 1 1 d . . .
H24A H 0.9532 0.8476 0.5140 0.073 Uiso 1 1 calc R . .
H24B H 0.8515 0.8806 0.5701 0.073 Uiso 1 1 calc R . .
H24C H 0.8138 0.8599 0.4288 0.073 Uiso 1 1 calc R . .
C16 C 0.1793(3) 0.6828(4) 0.6312(3) 0.0458(8) Uani 1 1 d . . .
H16 H 0.1150 0.6891 0.6637 0.055 Uiso 1 1 calc R . .
C10 C 0.7386(4) 1.0789(4) 0.7459(4) 0.0508(9) Uani 1 1 d . . .
H10A H 0.7612 1.1701 0.7872 0.061 Uiso 1 1 calc R . .
H10B H 0.6663 1.0316 0.7640 0.061 Uiso 1 1 calc R . .
C17 C 0.1387(3) 0.6280(3) 0.5089(3) 0.0413(7) Uani 1 1 d . . .
H17 H 0.0461 0.5982 0.4562 0.050 Uiso 1 1 calc R . .
C13 C 1.0922(4) 1.2708(4) 0.7748(3) 0.0524(9) Uani 1 1 d . . .
H13A H 1.1375 1.3615 0.7945 0.079 Uiso 1 1 calc R . .
H13B H 1.0093 1.2450 0.7012 0.079 Uiso 1 1 calc R . .
H13C H 1.1512 1.2224 0.7614 0.079 Uiso 1 1 calc R . .
C26 C 0.4118(4) 0.5402(5) 0.1156(3) 0.0572(10) Uani 1 1 d . . .
H26A H 0.4100 0.4980 0.0376 0.086 Uiso 1 1 calc R . .
H26B H 0.4232 0.6303 0.1233 0.086 Uiso 1 1 calc R . .
H26C H 0.3274 0.5009 0.1201 0.086 Uiso 1 1 calc R . .
C11 C 0.6861(5) 1.0592(5) 0.6097(4) 0.0732(14) Uani 1 1 d . . .
H11A H 0.6083 1.0899 0.5835 0.110 Uiso 1 1 calc R . .
H11B H 0.6597 0.9687 0.5676 0.110 Uiso 1 1 calc R . .
H11C H 0.7567 1.1064 0.5907 0.110 Uiso 1 1 calc R . .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 116.33(10) . . ?
O2 Zn1 N1 115.12(10) . . ?
O1 Zn1 N1 96.13(10) . . ?
O2 Zn1 N3 96.61(10) . . ?
O1 Zn1 N3 109.94(10) . . ?
N1 Zn1 N3 124.00(11) . . ?
C14 O2 Zn1 126.1(2) . . ?
C20 N3 C21 107.6(2) . . ?
C20 N3 Zn1 120.54(19) . . ?
C21 N3 Zn1 129.95(19) . . ?
C7 N1 C8 107.8(2) . . ?
C7 N1 Zn1 121.6(2) . . ?
C8 N1 Zn1 130.2(2) . . ?
C7 N2 C9 109.7(2) . . ?
C7 N2 H2A 125.2 . . ?
C9 N2 H2A 125.2 . . ?
C1 O1 Zn1 125.23(19) . . ?
C20 N4 C22 108.8(2) . . ?
C20 N4 H4A 125.6 . . ?
C22 N4 H4A 125.6 . . ?
C21 C22 N4 105.8(3) . . ?
C21 C22 C25 132.1(3) . . ?
N4 C22 C25 122.1(3) . . ?
N1 C7 N2 108.2(3) . . ?
N1 C7 C6 127.3(3) . . ?
N2 C7 C6 124.5(3) . . ?
N3 C20 N4 109.0(2) . . ?
N3 C20 C19 126.9(2) . . ?
N4 C20 C19 124.0(2) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 117.9(3) . . ?
C1 C6 C7 123.3(3) . . ?
C22 C21 N3 108.8(3) . . ?
C22 C21 C23 129.5(3) . . ?
N3 C21 C23 121.6(3) . . ?
C9 C8 N1 108.4(3) . . ?
C9 C8 C10 129.3(3) . . ?
N1 C8 C10 122.2(3) . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
O2 C14 C15 117.6(3) . . ?
O2 C14 C19 124.4(3) . . ?
C15 C14 C19 118.0(3) . . ?
C14 C19 C18 118.6(3) . . ?
C14 C19 C20 123.7(3) . . ?
C18 C19 C20 117.7(3) . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C22 C25 C26 113.4(3) . . ?
C22 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C22 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C17 C18 C19 122.2(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C8 C9 N2 106.0(3) . . ?
C8 C9 C12 131.2(3) . . ?
N2 C9 C12 122.8(3) . . ?
O1 C1 C2 117.2(3) . . ?
O1 C1 C6 125.2(3) . . ?
C2 C1 C6 117.6(2) . . ?
C9 C12 C13 112.0(3) . . ?
C9 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C9 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C21 C23 C24 114.0(3) . . ?
C21 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C21 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C8 C10 C11 114.2(3) . . ?
C8 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C8 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.918(2) . ?
Zn1 O1 1.946(2) . ?
Zn1 N1 1.953(3) . ?
Zn1 N3 1.959(2) . ?
O2 C14 1.335(4) . ?
N3 C20 1.340(4) . ?
N3 C21 1.383(4) . ?
N1 C7 1.343(4) . ?
N1 C8 1.389(4) . ?
N2 C7 1.351(4) . ?
N2 C9 1.376(4) . ?
N2 H2A 0.8800 . ?
O1 C1 1.326(3) . ?
N4 C20 1.347(4) . ?
N4 C22 1.392(4) . ?
N4 H4A 0.8800 . ?
C22 C21 1.362(4) . ?
C22 C25 1.490(4) . ?
C7 C6 1.458(4) . ?
C20 C19 1.470(4) . ?
C6 C5 1.404(4) . ?
C6 C1 1.418(4) . ?
C21 C23 1.505(4) . ?
C8 C9 1.365(4) . ?
C8 C10 1.497(5) . ?
C2 C3 1.366(4) . ?
C2 C1 1.417(4) . ?
C2 H2 0.9500 . ?
C4 C5 1.378(4) . ?
C4 C3 1.387(5) . ?
C4 H4 0.9500 . ?
C14 C15 1.398(4) . ?
C14 C19 1.409(4) . ?
C19 C18 1.411(4) . ?
C5 H5 0.9500 . ?
C25 C26 1.513(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C3 H3 0.9500 . ?
C18 C17 1.376(5) . ?
C18 H18 0.9500 . ?
C9 C12 1.494(4) . ?
C12 C13 1.513(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C23 C24 1.524(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C10 C11 1.525(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C17 H17 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1 O2 C14 -109.0(3) . . . . ?
N1 Zn1 O2 C14 139.7(3) . . . . ?
N3 Zn1 O2 C14 7.2(3) . . . . ?
O2 Zn1 N3 C20 -13.9(2) . . . . ?
O1 Zn1 N3 C20 107.2(2) . . . . ?
N1 Zn1 N3 C20 -140.3(2) . . . . ?
O2 Zn1 N3 C21 -176.0(3) . . . . ?
O1 Zn1 N3 C21 -54.9(3) . . . . ?
N1 Zn1 N3 C21 57.6(3) . . . . ?
O2 Zn1 N1 C7 134.5(2) . . . . ?
O1 Zn1 N1 C7 11.6(2) . . . . ?
N3 Zn1 N1 C7 -107.4(2) . . . . ?
O2 Zn1 N1 C8 -53.8(3) . . . . ?
O1 Zn1 N1 C8 -176.7(3) . . . . ?
N3 Zn1 N1 C8 64.2(3) . . . . ?
O2 Zn1 O1 C1 -132.2(2) . . . . ?
N1 Zn1 O1 C1 -10.2(2) . . . . ?
N3 Zn1 O1 C1 119.3(2) . . . . ?
C20 N4 C22 C21 0.4(3) . . . . ?
C20 N4 C22 C25 -178.6(3) . . . . ?
C8 N1 C7 N2 0.1(3) . . . . ?
Zn1 N1 C7 N2 173.44(17) . . . . ?
C8 N1 C7 C6 178.5(3) . . . . ?
Zn1 N1 C7 C6 -8.2(4) . . . . ?
C9 N2 C7 N1 -0.3(3) . . . . ?
C9 N2 C7 C6 -178.7(2) . . . . ?
C21 N3 C20 N4 0.1(3) . . . . ?
Zn1 N3 C20 N4 -165.57(18) . . . . ?
C21 N3 C20 C19 -178.3(3) . . . . ?
Zn1 N3 C20 C19 16.1(4) . . . . ?
C22 N4 C20 N3 -0.3(3) . . . . ?
C22 N4 C20 C19 178.1(3) . . . . ?
N1 C7 C6 C5 -178.2(3) . . . . ?
N2 C7 C6 C5 -0.1(4) . . . . ?
N1 C7 C6 C1 -1.0(4) . . . . ?
N2 C7 C6 C1 177.1(2) . . . . ?
N4 C22 C21 N3 -0.4(3) . . . . ?
C25 C22 C21 N3 178.5(3) . . . . ?
N4 C22 C21 C23 177.4(3) . . . . ?
C25 C22 C21 C23 -3.7(6) . . . . ?
C20 N3 C21 C22 0.2(3) . . . . ?
Zn1 N3 C21 C22 164.0(2) . . . . ?
C20 N3 C21 C23 -177.8(3) . . . . ?
Zn1 N3 C21 C23 -13.9(4) . . . . ?
C7 N1 C8 C9 0.0(3) . . . . ?
Zn1 N1 C8 C9 -172.5(2) . . . . ?
C7 N1 C8 C10 -178.8(3) . . . . ?
Zn1 N1 C8 C10 8.6(4) . . . . ?
Zn1 O2 C14 C15 177.9(2) . . . . ?
Zn1 O2 C14 C19 -0.9(5) . . . . ?
O2 C14 C19 C18 -179.9(3) . . . . ?
C15 C14 C19 C18 1.3(5) . . . . ?
O2 C14 C19 C20 -1.4(5) . . . . ?
C15 C14 C19 C20 179.8(3) . . . . ?
N3 C20 C19 C14 -7.5(5) . . . . ?
N4 C20 C19 C14 174.4(3) . . . . ?
N3 C20 C19 C18 171.1(3) . . . . ?
N4 C20 C19 C18 -7.0(4) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C1 C6 C5 C4 -0.8(5) . . . . ?
C7 C6 C5 C4 176.5(3) . . . . ?
C21 C22 C25 C26 -138.8(4) . . . . ?
N4 C22 C25 C26 40.0(5) . . . . ?
C1 C2 C3 C4 -1.7(5) . . . . ?
C5 C4 C3 C2 1.6(5) . . . . ?
C14 C19 C18 C17 -1.1(5) . . . . ?
C20 C19 C18 C17 -179.7(3) . . . . ?
N1 C8 C9 N2 -0.2(3) . . . . ?
C10 C8 C9 N2 178.6(3) . . . . ?
N1 C8 C9 C12 176.7(3) . . . . ?
C10 C8 C9 C12 -4.5(6) . . . . ?
C7 N2 C9 C8 0.3(3) . . . . ?
C7 N2 C9 C12 -177.0(2) . . . . ?
Zn1 O1 C1 C2 -175.81(19) . . . . ?
Zn1 O1 C1 C6 4.4(4) . . . . ?
C3 C2 C1 O1 -179.2(3) . . . . ?
C3 C2 C1 C6 0.6(4) . . . . ?
C5 C6 C1 O1 -179.6(3) . . . . ?
C7 C6 C1 O1 3.3(4) . . . . ?
C5 C6 C1 C2 0.7(4) . . . . ?
C7 C6 C1 C2 -176.5(2) . . . . ?
C8 C9 C12 C13 -87.3(4) . . . . ?
N2 C9 C12 C13 89.2(4) . . . . ?
O2 C14 C15 C16 -178.9(3) . . . . ?
C19 C14 C15 C16 -0.1(5) . . . . ?
C22 C21 C23 C24 113.0(4) . . . . ?
N3 C21 C23 C24 -69.5(4) . . . . ?
C14 C15 C16 C17 -1.5(6) . . . . ?
C9 C8 C10 C11 98.7(4) . . . . ?
N1 C8 C10 C11 -82.7(4) . . . . ?
C19 C18 C17 C16 -0.5(5) . . . . ?
C15 C16 C17 C18 1.7(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 224 96 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127102
