#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:25:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179480 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/77/4337781.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_4337781
loop_
_publ_author_name
'Carreira-Barral, Israel'
'Rodríguez-Blas, Teresa'
'Platas-Iglesias, Carlos'
'de Blas, Andrés'
'Esteban-Gómez, David'
_publ_section_title
;
 Cooperative Anion Recognition in Copper(II) and Zinc(II) Complexes with a
 Ditopic Tripodal Ligand Containing a Urea Group.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2554
_journal_page_last               2568
_journal_paper_doi               10.1021/ic402855r
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H24 Cl2 N6 O3 Zn, C H Cl3'
_chemical_formula_sum            'C27 H25 Cl5 N6 O3 Zn'
_chemical_formula_weight         724.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-18T14:37:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.820(3)
_cell_angle_beta                 99.113(3)
_cell_angle_gamma                106.040(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0531(4)
_cell_length_b                   12.3579(6)
_cell_length_c                   15.7312(8)
_cell_measurement_reflns_used    8025
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1727
_cell_measurement_theta_min      2.5058
_cell_measurement_wavelength     0.71073
_cell_volume                     1664.80(14)
_computing_cell_refinement
;
    'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
;
_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_data_reduction
;
    'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF 2008'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'BRUKER-NONIUS X8 APEX KAPPA CCD'
_diffrn_measurement_method       'omega and phi rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22494
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.8249
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0691P)²+3.9891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                5984
_reflns_number_total             8132
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic402855r_si_002.cif
_cod_data_source_block           1105791_b1_0s
_cod_database_code               4337781
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
Zn1 Zn 0.12417(5) 0.29564(4) 0.19504(3) 0.03264(15) Uani 1 1 d .
C2 C 0.7033(4) 0.3269(3) 0.5526(2) 0.0255(7) Uani 1 1 d .
C3 C 0.8074(4) 0.4121(4) 0.5199(3) 0.0339(9) Uani 1 1 d .
H3 H 0.9164 0.4307 0.5409 0.041 Uiso 1 1 calc R
C4 C 0.7469(4) 0.4698(4) 0.4551(3) 0.0315(9) Uani 1 1 d .
H4 H 0.815 0.5297 0.4316 0.038 Uiso 1 1 calc R
C5 C 0.5880(4) 0.4401(3) 0.4247(2) 0.0240(7) Uani 1 1 d .
H5 H 0.5484 0.479 0.3793 0.029 Uiso 1 1 calc R
C6 C 0.4850(4) 0.3546(3) 0.4591(2) 0.0217(7) Uani 1 1 d .
C1 C 0.5424(4) 0.2955(3) 0.5247(2) 0.0230(7) Uani 1 1 d .
H1 H 0.4746 0.2365 0.5491 0.028 Uiso 1 1 calc R
C7 C 0.2004(4) 0.2646(3) 0.4542(2) 0.0245(7) Uani 1 1 d .
C8 C -0.0892(4) 0.2051(3) 0.4089(2) 0.0243(7) Uani 1 1 d .
C9 C -0.1197(4) 0.1187(3) 0.4644(3) 0.0292(8) Uani 1 1 d .
H9 H -0.0373 0.1076 0.5055 0.035 Uiso 1 1 calc R
C10 C -0.2708(4) 0.0489(3) 0.4594(3) 0.0300(8) Uani 1 1 d .
H10 H -0.2901 -0.0118 0.4955 0.036 Uiso 1 1 calc R
C11 C -0.3940(4) 0.0669(3) 0.4022(3) 0.0301(8) Uani 1 1 d .
H11 H -0.4975 0.0202 0.4 0.036 Uiso 1 1 calc R
C12 C -0.3634(4) 0.1536(3) 0.3488(3) 0.0267(8) Uani 1 1 d .
H12 H -0.4478 0.1668 0.3106 0.032 Uiso 1 1 calc R
C13 C -0.2120(4) 0.2229(3) 0.3492(2) 0.0233(7) Uani 1 1 d .
C14 C -0.1916(4) 0.3115(3) 0.2844(2) 0.0238(7) Uani 1 1 d .
H14A H -0.292 0.3291 0.2678 0.029 Uiso 1 1 calc R
H14B H -0.1139 0.3813 0.3127 0.029 Uiso 1 1 calc R
C15 C -0.2105(4) 0.1580(3) 0.1743(3) 0.0242(7) Uani 1 1 d .
H15A H -0.2142 0.1474 0.1112 0.029 Uiso 1 1 calc R
H15B H -0.3188 0.133 0.1857 0.029 Uiso 1 1 calc R
C16 C -0.1147(4) 0.0876(3) 0.2212(3) 0.0272(8) Uani 1 1 d .
C17 C -0.1799(5) -0.0162(3) 0.2480(3) 0.0319(8) Uani 1 1 d .
H17 H -0.29 -0.048 0.2374 0.038 Uiso 1 1 calc R
C18 C -0.0838(6) -0.0751(4) 0.2908(3) 0.0407(10) Uani 1 1 d .
H18 H -0.1274 -0.1467 0.3109 0.049 Uiso 1 1 calc R
C19 C 0.0768(5) -0.0275(4) 0.3037(3) 0.0431(11) Uani 1 1 d .
H19 H 0.1456 -0.0663 0.3315 0.052 Uiso 1 1 calc R
C20 C 0.1338(5) 0.0779(4) 0.2749(3) 0.0383(10) Uani 1 1 d .
H20 H 0.2435 0.1115 0.2846 0.046 Uiso 1 1 calc R
C21 C -0.1790(4) 0.3520(3) 0.1372(3) 0.0279(8) Uani 1 1 d .
H21A H -0.1426 0.4315 0.1619 0.033 Uiso 1 1 calc R
H21B H -0.2938 0.3318 0.1196 0.033 Uiso 1 1 calc R
C22 C -0.1062(4) 0.3418(3) 0.0589(3) 0.0278(8) Uani 1 1 d .
C23 C -0.1753(5) 0.3602(4) -0.0229(3) 0.0350(9) Uani 1 1 d .
H23 H -0.2715 0.3785 -0.0305 0.042 Uiso 1 1 calc R
C24 C -0.1038(5) 0.3517(4) -0.0925(3) 0.0392(10) Uani 1 1 d .
H24 H -0.1492 0.3651 -0.1484 0.047 Uiso 1 1 calc R
C25 C 0.0356(5) 0.3234(4) -0.0801(3) 0.0443(11) Uani 1 1 d .
H25 H 0.0859 0.3152 -0.1275 0.053 Uiso 1 1 calc R
C26 C 0.0996(4) 0.3073(4) 0.0025(3) 0.0370(10) Uani 1 1 d .
H26 H 0.1961 0.2893 0.0113 0.044 Uiso 1 1 calc R
C27 C 0.5586(4) 0.5905(3) 0.2027(3) 0.0298(8) Uani 1 1 d .
H27 H 0.4844 0.5211 0.2187 0.036 Uiso 1 1 calc R
Cl1 Cl 0.37456(11) 0.29008(11) 0.18223(8) 0.0487(3) Uani 1 1 d .
Cl2 Cl 0.18981(11) 0.46846(9) 0.27254(7) 0.0367(2) Uani 1 1 d .
Cl3 Cl 0.74770(10) 0.60258(8) 0.26051(6) 0.0309(2) Uani 1 1 d .
Cl4 Cl 0.55888(12) 0.57620(12) 0.09121(7) 0.0476(3) Uani 1 1 d .
Cl5 Cl 0.49907(11) 0.70785(9) 0.23149(8) 0.0398(3) Uani 1 1 d .
N1 N 0.7653(4) 0.2659(3) 0.6211(2) 0.0306(7) Uani 1 1 d .
N2 N 0.3270(3) 0.3332(3) 0.4242(2) 0.0273(7) Uani 1 1 d .
H2N H 0.3062(13) 0.366(2) 0.379(3) 0.033 Uiso 1 1 calc R
N3 N 0.0617(3) 0.2774(3) 0.4104(2) 0.0288(7) Uani 1 1 d .
H3N H 0.0685(5) 0.335(3) 0.3815(18) 0.035 Uiso 1 1 calc R
N4 N -0.1401(3) 0.2786(2) 0.20398(19) 0.0211(6) Uani 1 1 d .
N5 N 0.0414(4) 0.1350(3) 0.2338(2) 0.0305(7) Uani 1 1 d .
N6 N 0.0309(3) 0.3162(3) 0.0709(2) 0.0288(7) Uani 1 1 d .
O1 O 0.6738(3) 0.1878(2) 0.64938(19) 0.0322(6) Uani 1 1 d .
O2 O 0.9073(3) 0.2944(3) 0.6472(2) 0.0483(9) Uani 1 1 d .
O3 O 0.2114(3) 0.2025(2) 0.51107(19) 0.0350(7) Uani 1 1 d .
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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_publ_flag
N6 Zn1 N5 114.35(14) y
N6 Zn1 Cl2 107.39(10) y
N5 Zn1 Cl2 129.84(11) y
N6 Zn1 Cl1 102.59(9) y
N5 Zn1 Cl1 98.49(9) y
Cl2 Zn1 Cl1 98.31(5) y
N6 Zn1 N4 77.24(11) y
N5 Zn1 N4 75.80(10) y
Cl2 Zn1 N4 87.97(8) y
Cl1 Zn1 N4 173.41(8) y
C3 C2 C1 124.0(3) ?
C3 C2 N1 118.1(3) ?
C1 C2 N1 117.8(3) ?
C2 C3 C4 117.5(3) ?
C2 C3 H3 121.2 ?
C4 C3 H3 121.2 ?
C5 C4 C3 120.2(4) ?
C5 C4 H4 119.9 ?
C3 C4 H4 119.9 ?
C4 C5 C6 121.2(3) ?
C4 C5 H5 119.4 ?
C6 C5 H5 119.4 ?
C5 C6 N2 116.2(3) ?
C5 C6 C1 119.8(3) ?
N2 C6 C1 124.0(3) ?
C2 C1 C6 117.1(3) ?
C2 C1 H1 121.4 ?
C6 C1 H1 121.4 ?
O3 C7 N2 123.8(3) ?
O3 C7 N3 125.3(3) ?
N2 C7 N3 110.9(3) ?
C9 C8 N3 122.3(3) ?
C9 C8 C13 120.0(3) ?
N3 C8 C13 117.7(3) ?
C10 C9 C8 119.9(3) ?
C10 C9 H9 120 ?
C8 C9 H9 120 ?
C9 C10 C11 120.8(4) ?
C9 C10 H10 119.6 ?
C11 C10 H10 119.6 ?
C12 C11 C10 118.9(3) ?
C12 C11 H11 120.6 ?
C10 C11 H11 120.6 ?
C11 C12 C13 122.1(3) ?
C11 C12 H12 118.9 ?
C13 C12 H12 118.9 ?
C12 C13 C8 118.2(3) ?
C12 C13 C14 117.4(3) ?
C8 C13 C14 124.4(3) ?
N4 C14 C13 114.9(3) ?
N4 C14 H14A 108.5 ?
C13 C14 H14A 108.5 ?
N4 C14 H14B 108.5 ?
C13 C14 H14B 108.5 ?
H14A C14 H14B 107.5 ?
N4 C15 C16 109.8(3) ?
N4 C15 H15A 109.7 ?
C16 C15 H15A 109.7 ?
N4 C15 H15B 109.7 ?
C16 C15 H15B 109.7 ?
H15A C15 H15B 108.2 ?
N5 C16 C17 122.1(3) ?
N5 C16 C15 114.8(3) ?
C17 C16 C15 123.1(3) ?
C16 C17 C18 119.5(4) ?
C16 C17 H17 120.2 ?
C18 C17 H17 120.2 ?
C19 C18 C17 118.9(4) ?
C19 C18 H18 120.6 ?
C17 C18 H18 120.6 ?
C20 C19 C18 118.2(4) ?
C20 C19 H19 120.9 ?
C18 C19 H19 120.9 ?
N5 C20 C19 123.1(4) ?
N5 C20 H20 118.5 ?
C19 C20 H20 118.5 ?
N4 C21 C22 112.3(3) ?
N4 C21 H21A 109.1 ?
C22 C21 H21A 109.1 ?
N4 C21 H21B 109.1 ?
C22 C21 H21B 109.1 ?
H21A C21 H21B 107.9 ?
N6 C22 C23 120.9(4) ?
N6 C22 C21 117.5(3) ?
C23 C22 C21 121.6(3) ?
C24 C23 C22 119.8(4) ?
C24 C23 H23 120.1 ?
C22 C23 H23 120.1 ?
C23 C24 C25 119.1(4) ?
C23 C24 H24 120.4 ?
C25 C24 H24 120.4 ?
C26 C25 C24 118.6(4) ?
C26 C25 H25 120.7 ?
C24 C25 H25 120.7 ?
N6 C26 C25 122.5(4) ?
N6 C26 H26 118.7 ?
C25 C26 H26 118.7 ?
Cl5 C27 Cl4 111.9(2) ?
Cl5 C27 Cl3 109.7(2) ?
Cl4 C27 Cl3 109.6(2) ?
Cl5 C27 H27 108.5 ?
Cl4 C27 H27 108.5 ?
Cl3 C27 H27 108.5 ?
O2 N1 O1 123.0(3) ?
O2 N1 C2 118.3(3) ?
O1 N1 C2 118.7(3) ?
C7 N2 C6 127.8(3) ?
C7 N2 H2N 116.1 ?
C6 N2 H2N 116.1 ?
C7 N3 C8 126.8(3) ?
C7 N3 H3N 116.6 ?
C8 N3 H3N 116.6 ?
C21 N4 C15 111.3(3) ?
C21 N4 C14 107.6(3) ?
C15 N4 C14 112.9(3) ?
C21 N4 Zn1 101.3(2) ?
C15 N4 Zn1 99.75(19) ?
C14 N4 Zn1 123.2(2) ?
C20 N5 C16 118.3(3) ?
C20 N5 Zn1 123.5(3) ?
C16 N5 Zn1 118.1(2) ?
C26 N6 C22 119.1(3) ?
C26 N6 Zn1 123.7(2) ?
C22 N6 Zn1 117.2(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N6 2.055(3) y
Zn1 N5 2.067(3) y
Zn1 Cl2 2.3031(13) y
Zn1 Cl1 2.3267(11) y
Zn1 N4 2.370(3) y
C2 C3 1.378(6) ?
C2 C1 1.393(5) ?
C2 N1 1.462(5) ?
C3 C4 1.390(6) ?
C3 H3 0.95 ?
C4 C5 1.383(5) ?
C4 H4 0.95 ?
C5 C6 1.390(5) ?
C5 H5 0.95 ?
C6 N2 1.396(4) ?
C6 C1 1.398(5) ?
C1 H1 0.95 ?
C7 O3 1.207(4) ?
C7 N2 1.384(5) ?
C7 N3 1.385(4) ?
C8 C9 1.397(5) ?
C8 N3 1.406(4) ?
C8 C13 1.408(5) ?
C9 C10 1.389(5) ?
C9 H9 0.95 ?
C10 C11 1.391(5) ?
C10 H10 0.95 ?
C11 C12 1.377(6) ?
C11 H11 0.95 ?
C12 C13 1.400(5) ?
C12 H12 0.95 ?
C13 C14 1.514(5) ?
C14 N4 1.496(5) ?
C14 H14A 0.99 ?
C14 H14B 0.99 ?
C15 N4 1.477(5) ?
C15 C16 1.520(5) ?
C15 H15A 0.99 ?
C15 H15B 0.99 ?
C16 N5 1.351(5) ?
C16 C17 1.367(5) ?
C17 C18 1.391(6) ?
C17 H17 0.95 ?
C18 C19 1.389(7) ?
C18 H18 0.95 ?
C19 C20 1.381(6) ?
C19 H19 0.95 ?
C20 N5 1.341(5) ?
C20 H20 0.95 ?
C21 N4 1.474(4) ?
C21 C22 1.504(6) ?
C21 H21A 0.99 ?
C21 H21B 0.99 ?
C22 N6 1.350(4) ?
C22 C23 1.393(5) ?
C23 C24 1.372(6) ?
C23 H23 0.95 ?
C24 C25 1.387(6) ?
C24 H24 0.95 ?
C25 C26 1.381(6) ?
C25 H25 0.95 ?
C26 N6 1.341(5) ?
C26 H26 0.95 ?
C27 Cl5 1.751(4) ?
C27 Cl4 1.757(4) ?
C27 Cl3 1.771(4) ?
C27 H27 1 ?
N1 O2 1.232(4) ?
N1 O1 1.232(4) ?
N2 H2N 0.8502 ?
N3 H3N 0.8483 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2N Cl2 0.85 2.42 3.240(3) 163.6
N3 H3N Cl2 0.85 2.58 3.352(3) 152.2
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
C1 C2 C3 C4 -0.1(6)
N1 C2 C3 C4 -179.7(4)
C2 C3 C4 C5 -0.9(6)
C3 C4 C5 C6 1.6(6)
C4 C5 C6 N2 179.1(4)
C4 C5 C6 C1 -1.3(6)
C3 C2 C1 C6 0.4(6)
N1 C2 C1 C6 -180.0(3)
C5 C6 C1 C2 0.3(5)
N2 C6 C1 C2 179.9(3)
N3 C8 C9 C10 -179.3(4)
C13 C8 C9 C10 1.3(6)
C8 C9 C10 C11 -2.8(6)
C9 C10 C11 C12 1.6(6)
C10 C11 C12 C13 1.2(6)
C11 C12 C13 C8 -2.6(6)
C11 C12 C13 C14 176.8(4)
C9 C8 C13 C12 1.3(6)
N3 C8 C13 C12 -178.1(3)
C9 C8 C13 C14 -178.1(4)
N3 C8 C13 C14 2.5(6)
C12 C13 C14 N4 -97.8(4)
C8 C13 C14 N4 81.5(4)
N4 C15 C16 N5 -39.1(5)
N4 C15 C16 C17 141.7(4)
N5 C16 C17 C18 1.0(7)
C15 C16 C17 C18 -179.8(4)
C16 C17 C18 C19 -1.3(7)
C17 C18 C19 C20 1.4(7)
C18 C19 C20 N5 -1.3(8)
N4 C21 C22 N6 -30.1(5)
N4 C21 C22 C23 151.2(4)
N6 C22 C23 C24 0.3(6)
C21 C22 C23 C24 179.0(4)
C22 C23 C24 C25 0.9(7)
C23 C24 C25 C26 -1.6(7)
C24 C25 C26 N6 1.2(7)
C3 C2 N1 O2 0.9(6)
C1 C2 N1 O2 -178.7(4)
C3 C2 N1 O1 -178.4(4)
C1 C2 N1 O1 2.0(5)
O3 C7 N2 C6 -8.8(7)
N3 C7 N2 C6 171.2(4)
C5 C6 N2 C7 -170.4(4)
C1 C6 N2 C7 9.9(6)
O3 C7 N3 C8 -15.5(7)
N2 C7 N3 C8 164.5(4)
C9 C8 N3 C7 10.8(6)
C13 C8 N3 C7 -169.7(4)
C22 C21 N4 C15 -66.5(4)
C22 C21 N4 C14 169.3(3)
C22 C21 N4 Zn1 38.7(3)
C16 C15 N4 C21 153.9(3)
C16 C15 N4 C14 -84.9(3)
C16 C15 N4 Zn1 47.6(3)
C13 C14 N4 C21 160.3(3)
C13 C14 N4 C15 37.0(4)
C13 C14 N4 Zn1 -82.8(3)
N6 Zn1 N4 C21 -30.3(2)
N5 Zn1 N4 C21 -149.8(2)
Cl2 Zn1 N4 C21 78.1(2)
Cl1 Zn1 N4 C21 -119.6(6)
N6 Zn1 N4 C15 83.9(2)
N5 Zn1 N4 C15 -35.6(2)
Cl2 Zn1 N4 C15 -167.7(2)
Cl1 Zn1 N4 C15 -5.4(8)
N6 Zn1 N4 C14 -150.3(3)
N5 Zn1 N4 C14 90.2(3)
Cl2 Zn1 N4 C14 -41.9(2)
Cl1 Zn1 N4 C14 120.4(7)
C19 C20 N5 C16 0.9(7)
C19 C20 N5 Zn1 177.2(4)
C17 C16 N5 C20 -0.8(6)
C15 C16 N5 C20 180.0(4)
C17 C16 N5 Zn1 -177.3(3)
C15 C16 N5 Zn1 3.5(5)
N6 Zn1 N5 C20 133.7(4)
Cl2 Zn1 N5 C20 -82.6(4)
Cl1 Zn1 N5 C20 25.7(4)
N4 Zn1 N5 C20 -157.6(4)
N6 Zn1 N5 C16 -50.0(3)
Cl2 Zn1 N5 C16 93.7(3)
Cl1 Zn1 N5 C16 -158.0(3)
N4 Zn1 N5 C16 18.7(3)
C25 C26 N6 C22 0.0(6)
C25 C26 N6 Zn1 -178.9(4)
C23 C22 N6 C26 -0.8(6)
C21 C22 N6 C26 -179.5(4)
C23 C22 N6 Zn1 178.2(3)
C21 C22 N6 Zn1 -0.5(4)
N5 Zn1 N6 C26 -95.6(3)
Cl2 Zn1 N6 C26 112.9(3)
Cl1 Zn1 N6 C26 9.9(3)
N4 Zn1 N6 C26 -163.3(3)
N5 Zn1 N6 C22 85.5(3)
Cl2 Zn1 N6 C22 -66.0(3)
Cl1 Zn1 N6 C22 -169.0(3)
N4 Zn1 N6 C22 17.7(3)
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 -0.021 0.000 0.000 256 62 ' '
