#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:53:33 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062865.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_7062865
loop_
_publ_author_name
'Masood, Sara'
'Babar, Usman Munir'
'Chaudhry, Gul-e-Saba'
'Ashfaq, Muhammad'
'Tahir, Muhammad Nawaz'
'Zafar, M. Naveed'
_publ_section_title
;
 Zn(ii) and Cd(ii) pincer complexes bearing meta alkylated pyridinium
 amidates; synthesis & preliminary anticancer studies
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21845
_journal_page_last               21853
_journal_paper_doi               10.1039/D3NJ04131J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_iupac          'C62 H52 Cl4 N10 O5 Zn2'
_chemical_formula_moiety         '2(C31 H25 Cl2 N5 O2 Zn), H2 O'
_chemical_formula_sum            'C62 H52 Cl4 N10 O5 Zn2'
_chemical_formula_weight         1289.67
_chemical_name_systematic
;
[3,5-bis(1-benzylpyridin-1-ium-3-yl)-2,6-dioxo-4-(λ²-chloranidyl)-3,5,11
λ⁴-triaza-4-zincatricyclo[5.3.1.0⁴,¹¹]undeca-1(11),7,9-trien-4-yl]-
λ²-chloranide hydrate

or

[1-benzyl-3-{6-[(1-benzylpyridin-1-ium-3-yl)carbamoyl]pyridine-2-amido}pyridin
-1-ium]  zinc(ii) dichloride hydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-05-28 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                107.064(5)
_cell_angle_beta                 101.287(5)
_cell_angle_gamma                99.980(6)
_cell_formula_units_Z            1
_cell_length_a                   9.1405(14)
_cell_length_b                   13.016(2)
_cell_length_c                   13.591(3)
_cell_measurement_reflns_used    5313
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.611
_cell_measurement_theta_min      2.478
_cell_volume                     1469.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2019/2  (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.67
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_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  0.0570
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15334
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_min         2.478
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.089
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6557
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0812P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                3603
_reflns_number_total             6557
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d3nj04131j2.cif
_cod_data_source_block           SJA02qau
_cod_depositor_comments
'Adding full bibliography for 7062865--7062866.cif.'
_cod_original_cell_volume        1469.2(4)
_cod_database_code               7062865
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_min   0.738
_shelx_estimated_absorpt_t_max   0.874
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.21163(5) 0.18727(4) 0.29936(4) 0.03773(18) Uani 1 1 d . . . . .
Cl1 Cl 0.35119(13) 0.35501(9) 0.42240(9) 0.0489(3) Uani 1 1 d . . . . .
Cl2 Cl 0.08096(13) 0.06326(10) 0.36204(9) 0.0484(3) Uani 1 1 d . . . . .
O1 O -0.1120(4) 0.2446(3) 0.0627(3) 0.0584(9) Uani 1 1 d . . . . .
O2 O 0.4969(5) -0.0052(4) 0.1595(3) 0.0860(13) Uani 1 1 d . . . . .
N1 N 0.0133(4) 0.2419(3) 0.2283(3) 0.0386(9) Uani 1 1 d . . . . .
N2 N 0.2016(4) 0.1364(3) 0.1413(3) 0.0396(9) Uani 1 1 d . . . . .
N3 N 0.4108(4) 0.1113(3) 0.2885(3) 0.0406(9) Uani 1 1 d . . . . .
N4 N 0.5820(4) 0.1449(3) 0.5634(3) 0.0391(9) Uani 1 1 d . . . . .
N5 N -0.2763(5) 0.3920(3) 0.3074(4) 0.0560(11) Uani 1 1 d . . . . .
C1 C -0.0146(5) 0.2207(4) 0.1233(4) 0.0422(11) Uani 1 1 d . . . . .
C2 C 0.0922(5) 0.1564(4) 0.0735(3) 0.0410(11) Uani 1 1 d . . . . .
C3 C 0.0764(5) 0.1176(4) -0.0345(4) 0.0493(12) Uani 1 1 d . . . . .
H3 H 0.001468 0.133199 -0.081071 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1742(6) 0.0546(4) -0.0730(4) 0.0538(13) Uani 1 1 d . . . . .
H4 H 0.165560 0.027760 -0.145854 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2837(6) 0.0324(4) -0.0027(4) 0.0579(14) Uani 1 1 d . . . . .
H5 H 0.347386 -0.011942 -0.027676 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2982(5) 0.0764(4) 0.1052(3) 0.0453(11) Uani 1 1 d . . . . .
C7 C 0.4144(5) 0.0575(4) 0.1884(4) 0.0491(12) Uani 1 1 d . . . . .
C8 C 0.5174(5) 0.1075(3) 0.3740(3) 0.0370(10) Uani 1 1 d . . . . .
C9 C 0.6596(5) 0.0787(4) 0.3751(4) 0.0442(11) Uani 1 1 d . . . . .
H9 H 0.690360 0.058245 0.312270 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7533(5) 0.0807(4) 0.4691(4) 0.0505(12) Uani 1 1 d . . . . .
H10 H 0.845172 0.059462 0.468316 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7140(5) 0.1130(4) 0.5620(4) 0.0468(11) Uani 1 1 d . . . . .
H11 H 0.777510 0.113091 0.624552 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4856(5) 0.1421(3) 0.4733(3) 0.0387(10) Uani 1 1 d . . . . .
H12 H 0.394715 0.163982 0.477406 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5452(5) 0.1886(4) 0.6676(3) 0.0469(12) Uani 1 1 d . . . . .
H13A H 0.439718 0.195528 0.654384 0.056 Uiso 1 1 calc R U . A 1
H13B H 0.552720 0.135718 0.704741 0.056 Uiso 1 1 calc R U . A 1
C14A C 0.6489(11) 0.2982(7) 0.7372(6) 0.0603(8) Uani 0.563(5) 1 d G . P B 1
C15A C 0.6707(13) 0.3850(9) 0.6973(5) 0.0603(8) Uani 0.563(5) 1 d G . P B 1
H15A H 0.627776 0.372720 0.625641 0.072 Uiso 0.563(5) 1 calc R U P B 1
C16A C 0.7565(10) 0.4899(7) 0.7644(6) 0.0603(8) Uani 0.563(5) 1 d G . P B 1
H16A H 0.771133 0.547954 0.737674 0.072 Uiso 0.563(5) 1 calc R U P B 1
C17A C 0.8206(8) 0.5082(5) 0.8715(6) 0.0603(8) Uani 0.563(5) 1 d G . P B 1
H17A H 0.878110 0.578467 0.916381 0.072 Uiso 0.563(5) 1 calc R U P B 1
C18A C 0.7988(9) 0.4215(5) 0.9114(5) 0.0603(8) Uani 0.563(5) 1 d G . P B 1
H18A H 0.841731 0.433747 0.983056 0.072 Uiso 0.563(5) 1 calc R U P B 1
C19A C 0.7130(9) 0.3165(5) 0.8443(6) 0.0603(8) Uani 0.563(5) 1 d G . P B 1
H19A H 0.698375 0.258512 0.871025 0.072 Uiso 0.563(5) 1 calc R U P B 1
C14B C 0.6588(13) 0.2970(9) 0.7323(8) 0.0603(8) Uani 0.437(5) 1 d G . P B 2
C15B C 0.6706(14) 0.3876(12) 0.6973(8) 0.0603(8) Uani 0.437(5) 1 d G . P B 2
H15B H 0.600811 0.384219 0.635972 0.072 Uiso 0.437(5) 1 calc R U P B 2
C16B C 0.7868(14) 0.4834(9) 0.7541(8) 0.0603(8) Uani 0.437(5) 1 d G . P B 2
H16B H 0.794750 0.543988 0.730748 0.072 Uiso 0.437(5) 1 calc R U P B 2
C17B C 0.8912(11) 0.4885(7) 0.8458(7) 0.0603(8) Uani 0.437(5) 1 d G . P B 2
H17B H 0.968969 0.552540 0.883827 0.072 Uiso 0.437(5) 1 calc R U P B 2
C18B C 0.8794(11) 0.3979(7) 0.8808(6) 0.0603(8) Uani 0.437(5) 1 d G . P B 2
H18B H 0.949249 0.401324 0.942133 0.072 Uiso 0.437(5) 1 calc R U P B 2
C19B C 0.7632(12) 0.3022(6) 0.8240(8) 0.0603(8) Uani 0.437(5) 1 d G . P B 2
H19B H 0.755312 0.241555 0.847358 0.072 Uiso 0.437(5) 1 calc R U P B 2
C20 C -0.0771(5) 0.2964(3) 0.2857(4) 0.0400(10) Uani 1 1 d . . . . .
C21 C -0.0516(5) 0.3092(4) 0.3944(4) 0.0429(11) Uani 1 1 d . . . . .
H21 H 0.025740 0.282050 0.425890 0.052 Uiso 1 1 calc R U . . .
C22 C -0.1389(5) 0.3614(4) 0.4552(4) 0.0499(12) Uani 1 1 d . . . . .
H22 H -0.121317 0.368461 0.526945 0.060 Uiso 1 1 calc R U . . .
C23 C -0.2521(6) 0.4030(4) 0.4096(4) 0.0552(13) Uani 1 1 d . . . . .
H23 H -0.311322 0.438508 0.450164 0.066 Uiso 1 1 calc R U . . .
C24 C -0.1924(6) 0.3416(4) 0.2451(4) 0.0544(13) Uani 1 1 d . . . . .
H24 H -0.212215 0.337220 0.174038 0.065 Uiso 1 1 calc R U . . .
C25 C -0.3931(6) 0.4426(5) 0.2585(5) 0.0720(17) Uani 1 1 d . . . . .
H25A H -0.452421 0.390576 0.189067 0.086 Uiso 1 1 calc R U . B 1
H25B H -0.463443 0.457037 0.303001 0.086 Uiso 1 1 calc R U . B 1
C26A C -0.3208(12) 0.5464(8) 0.2466(9) 0.0777(10) Uani 0.563(5) 1 d G . P B 1
C27A C -0.2227(14) 0.6327(11) 0.3343(7) 0.0777(10) Uani 0.563(5) 1 d G . P B 1
H27A H -0.197513 0.623163 0.400192 0.093 Uiso 0.563(5) 1 calc R U P B 1
C28A C -0.1624(12) 0.7332(9) 0.3235(6) 0.0777(10) Uani 0.563(5) 1 d G . P B 1
H28A H -0.096746 0.790942 0.382166 0.093 Uiso 0.563(5) 1 calc R U P B 1
C29A C -0.2001(9) 0.7475(6) 0.2250(8) 0.0777(10) Uani 0.563(5) 1 d G . P B 1
H29A H -0.159696 0.814749 0.217795 0.093 Uiso 0.563(5) 1 calc R U P B 1
C30A C -0.2982(10) 0.6612(7) 0.1373(6) 0.0777(10) Uani 0.563(5) 1 d G . P B 1
H30A H -0.323414 0.670777 0.071449 0.093 Uiso 0.563(5) 1 calc R U P B 1
C31A C -0.3586(9) 0.5607(7) 0.1481(7) 0.0777(10) Uani 0.563(5) 1 d G . P B 1
H31A H -0.424184 0.502997 0.089474 0.093 Uiso 0.563(5) 1 calc R U P B 1
C26B C -0.3085(13) 0.5538(10) 0.2457(10) 0.0777(10) Uani 0.437(5) 1 d G . P B 2
C27B C -0.2452(15) 0.6473(13) 0.3365(8) 0.057(4) Uani 0.437(5) 1 d G . P B 2
H27B H -0.258660 0.645383 0.402104 0.068 Uiso 0.437(5) 1 calc R U P B 2
C28B C -0.1617(13) 0.7435(11) 0.3293(7) 0.0777(10) Uani 0.437(5) 1 d G . P B 2
H28B H -0.119345 0.806054 0.390017 0.093 Uiso 0.437(5) 1 calc R U P B 2
C29B C -0.1416(12) 0.7464(8) 0.2313(9) 0.0777(10) Uani 0.437(5) 1 d G . P B 2
H29B H -0.085746 0.810770 0.226421 0.093 Uiso 0.437(5) 1 calc R U P B 2
C30B C -0.2049(13) 0.6529(9) 0.1405(7) 0.0777(10) Uani 0.437(5) 1 d G . P B 2
H30B H -0.191461 0.654814 0.074911 0.093 Uiso 0.437(5) 1 calc R U P B 2
C31B C -0.2884(12) 0.5567(8) 0.1477(8) 0.0777(10) Uani 0.437(5) 1 d G . P B 2
H31B H -0.330776 0.494141 0.086996 0.093 Uiso 0.437(5) 1 calc R U P B 2
O3 O 0.5609(9) 0.2288(7) 0.0157(8) 0.086(3) Uani 0.5 1 d D . P . .
H3A H 0.652(4) 0.246(10) 0.019(11) 0.130 Uiso 0.5 1 d D U P . .
H3B H 0.531(13) 0.166(5) -0.027(9) 0.130 Uiso 0.5 1 d D U P . .
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'
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
N2 Zn1 N1 76.43(13) . . ?
N2 Zn1 N3 75.80(13) . . ?
N1 Zn1 N3 152.16(13) . . ?
N2 Zn1 Cl1 125.54(10) . . ?
N1 Zn1 Cl1 98.42(10) . . ?
N3 Zn1 Cl1 96.01(10) . . ?
N2 Zn1 Cl2 117.44(11) . . ?
N1 Zn1 Cl2 98.17(10) . . ?
N3 Zn1 Cl2 96.28(10) . . ?
Cl1 Zn1 Cl2 116.96(5) . . ?
C1 N1 C20 120.4(4) . . ?
C1 N1 Zn1 115.2(3) . . ?
C20 N1 Zn1 124.4(3) . . ?
C2 N2 C6 120.8(4) . . ?
C2 N2 Zn1 119.4(3) . . ?
C6 N2 Zn1 119.6(3) . . ?
C7 N3 C8 119.8(3) . . ?
C7 N3 Zn1 114.5(3) . . ?
C8 N3 Zn1 125.4(3) . . ?
C11 N4 C12 121.4(4) . . ?
C11 N4 C13 119.0(4) . . ?
C12 N4 C13 119.5(4) . . ?
C23 N5 C24 122.5(4) . . ?
C23 N5 C25 119.8(4) . . ?
C24 N5 C25 117.6(4) . . ?
O1 C1 N1 130.1(4) . . ?
O1 C1 C2 117.0(4) . . ?
N1 C1 C2 112.9(4) . . ?
N2 C2 C3 121.0(4) . . ?
N2 C2 C1 116.0(4) . . ?
C3 C2 C1 123.0(4) . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N2 C6 C5 120.5(4) . . ?
N2 C6 C7 116.0(4) . . ?
C5 C6 C7 123.4(4) . . ?
O2 C7 N3 128.0(4) . . ?
O2 C7 C6 118.9(4) . . ?
N3 C7 C6 113.1(4) . . ?
N3 C8 C12 116.4(4) . . ?
N3 C8 C9 128.2(4) . . ?
C12 C8 C9 115.3(4) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N4 C11 C10 119.3(4) . . ?
N4 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N4 C12 C8 122.3(4) . . ?
N4 C12 H12 118.8 . . ?
C8 C12 H12 118.8 . . ?
C14A C13 N4 113.1(5) . . ?
N4 C13 C14B 108.6(6) . . ?
C14A C13 H13A 109.0 . . ?
N4 C13 H13A 109.0 . . ?
C14A C13 H13B 109.0 . . ?
N4 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15A C14A C19A 120.0 . . ?
C15A C14A C13 119.8(6) . . ?
C19A C14A C13 120.0(6) . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C14A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C14A C19A H19A 120.0 . . ?
C15B C14B C19B 120.0 . . ?
C15B C14B C13 121.5(8) . . ?
C19B C14B C13 118.2(8) . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C19B C14B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C14B C19B H19B 120.0 . . ?
N1 C20 C24 125.6(4) . . ?
N1 C20 C21 118.5(4) . . ?
C24 C20 C21 115.9(4) . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N5 C23 C22 119.5(4) . . ?
N5 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
N5 C24 C20 121.2(5) . . ?
N5 C24 H24 119.4 . . ?
C20 C24 H24 119.4 . . ?
C26A C25 N5 111.8(6) . . ?
N5 C25 C26B 109.7(6) . . ?
C26A C25 H25A 109.3 . . ?
N5 C25 H25A 109.3 . . ?
C26A C25 H25B 109.3 . . ?
N5 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A C25 120.5(8) . . ?
C31A C26A C25 119.4(8) . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
C27B C26B C31B 120.0 . . ?
C27B C26B C25 118.5(8) . . ?
C31B C26B C25 121.3(8) . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C31B C26B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C26B C31B H31B 120.0 . . ?
H3A O3 H3B 104(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 N2 2.033(3) . ?
Zn1 N1 2.211(3) . ?
Zn1 N3 2.226(3) . ?
Zn1 Cl1 2.2907(12) . ?
Zn1 Cl2 2.3009(12) . ?
O1 C1 1.236(5) . ?
O2 C7 1.237(5) . ?
N1 C1 1.335(5) . ?
N1 C20 1.388(5) . ?
N2 C2 1.336(5) . ?
N2 C6 1.347(5) . ?
N3 C7 1.344(5) . ?
N3 C8 1.382(5) . ?
N4 C11 1.344(5) . ?
N4 C12 1.348(5) . ?
N4 C13 1.490(5) . ?
N5 C23 1.322(6) . ?
N5 C24 1.355(6) . ?
N5 C25 1.497(6) . ?
C1 C2 1.523(6) . ?
C2 C3 1.374(6) . ?
C3 C4 1.389(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.500(6) . ?
C8 C12 1.397(6) . ?
C8 C9 1.412(6) . ?
C9 C10 1.383(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.349(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14A 1.489(8) . ?
C13 C14B 1.500(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9300 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9300 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9300 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9300 . ?
C14B C15B 1.3900 . ?
C14B C19B 1.3900 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9300 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9300 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9300 . ?
C19B H19B 0.9300 . ?
C20 C24 1.393(6) . ?
C20 C21 1.403(6) . ?
C21 C22 1.379(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26A 1.466(10) . ?
C25 C26B 1.592(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9300 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9300 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9300 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9300 . ?
C31A H31A 0.9300 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9300 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9300 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9300 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9300 . ?
C31B H31B 0.9300 . ?
O3 H3A 0.817(10) . ?
O3 H3B 0.818(10) . ?
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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 O2 0.93 2.53 3.188(6) 127.8 2_655 yes
C9 H9 O2 0.93 2.27 2.800(6) 115.3 . yes
C10 H10 Cl2 0.93 2.82 3.590(5) 140.8 1_655 yes
C11 H11 Cl2 0.93 2.86 3.459(5) 123.6 2_656 yes
C12 H12 Cl1 0.93 2.87 3.411(4) 118.7 . yes
C12 H12 Cl2 0.93 2.85 3.550(5) 132.8 . yes
C21 H21 Cl1 0.93 2.98 3.551(5) 121.5 . yes
C21 H21 Cl2 0.93 2.89 3.555(4) 129.8 . yes
C23 H23 Cl1 0.93 2.87 3.679(5) 146.8 2_566 yes
C24 H24 O1 0.93 2.11 2.735(6) 123.8 . yes
C24 H24 O3 0.93 2.53 3.221(11) 131.8 1_455 yes
C25 H25B^a Cl1 0.97 2.97 3.785(6) 142.2 1_455 yes
O3 H3A O1 0.817(10) 2.12(6) 2.890(9) 156(15) 1_655 yes
O3 H3B O2 0.818(10) 2.26(4) 3.054(9) 166(12) 2_655 yes
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
C20 N1 C1 O1 2.0(7) . . . . ?
Zn1 N1 C1 O1 -176.9(4) . . . . ?
C20 N1 C1 C2 -177.7(4) . . . . ?
Zn1 N1 C1 C2 3.5(5) . . . . ?
C6 N2 C2 C3 -0.9(7) . . . . ?
Zn1 N2 C2 C3 -176.2(3) . . . . ?
C6 N2 C2 C1 177.3(4) . . . . ?
Zn1 N2 C2 C1 2.0(5) . . . . ?
O1 C1 C2 N2 176.7(4) . . . . ?
N1 C1 C2 N2 -3.6(6) . . . . ?
O1 C1 C2 C3 -5.2(7) . . . . ?
N1 C1 C2 C3 174.5(4) . . . . ?
N2 C2 C3 C4 1.5(7) . . . . ?
C1 C2 C3 C4 -176.6(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 -2.4(8) . . . . ?
C2 N2 C6 C5 -1.4(7) . . . . ?
Zn1 N2 C6 C5 173.9(4) . . . . ?
C2 N2 C6 C7 -178.8(4) . . . . ?
Zn1 N2 C6 C7 -3.6(6) . . . . ?
C4 C5 C6 N2 3.0(8) . . . . ?
C4 C5 C6 C7 -179.7(5) . . . . ?
C8 N3 C7 O2 6.0(8) . . . . ?
Zn1 N3 C7 O2 -168.3(5) . . . . ?
C8 N3 C7 C6 -176.0(4) . . . . ?
Zn1 N3 C7 C6 9.7(5) . . . . ?
N2 C6 C7 O2 173.6(5) . . . . ?
C5 C6 C7 O2 -3.8(8) . . . . ?
N2 C6 C7 N3 -4.6(6) . . . . ?
C5 C6 C7 N3 178.0(5) . . . . ?
C7 N3 C8 C12 -165.4(4) . . . . ?
Zn1 N3 C8 C12 8.3(5) . . . . ?
C7 N3 C8 C9 18.4(7) . . . . ?
Zn1 N3 C8 C9 -167.9(3) . . . . ?
N3 C8 C9 C10 179.2(4) . . . . ?
C12 C8 C9 C10 3.0(6) . . . . ?
C8 C9 C10 C11 -1.9(7) . . . . ?
C12 N4 C11 C10 2.2(7) . . . . ?
C13 N4 C11 C10 -175.4(4) . . . . ?
C9 C10 C11 N4 -0.8(7) . . . . ?
C11 N4 C12 C8 -0.9(6) . . . . ?
C13 N4 C12 C8 176.7(4) . . . . ?
N3 C8 C12 N4 -178.4(4) . . . . ?
C9 C8 C12 N4 -1.7(6) . . . . ?
C11 N4 C13 C14A 68.6(7) . . . . ?
C12 N4 C13 C14A -108.9(6) . . . . ?
C11 N4 C13 C14B 67.0(7) . . . . ?
C12 N4 C13 C14B -110.6(7) . . . . ?
N4 C13 C14A C15A 51.9(6) . . . . ?
N4 C13 C14A C19A -133.7(6) . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
C13 C14A C15A C16A 174.4(8) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C15A C14A C19A C18A 0.0 . . . . ?
C13 C14A C19A C18A -174.4(8) . . . . ?
N4 C13 C14B C15B 61.5(7) . . . . ?
N4 C13 C14B C19B -112.5(7) . . . . ?
C19B C14B C15B C16B 0.0 . . . . ?
C13 C14B C15B C16B -173.9(10) . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C14B 0.0 . . . . ?
C15B C14B C19B C18B 0.0 . . . . ?
C13 C14B C19B C18B 174.1(10) . . . . ?
C1 N1 C20 C24 -5.7(7) . . . . ?
Zn1 N1 C20 C24 173.1(4) . . . . ?
C1 N1 C20 C21 175.0(4) . . . . ?
Zn1 N1 C20 C21 -6.2(6) . . . . ?
N1 C20 C21 C22 -179.2(4) . . . . ?
C24 C20 C21 C22 1.5(7) . . . . ?
C20 C21 C22 C23 -0.8(7) . . . . ?
C24 N5 C23 C22 -0.5(8) . . . . ?
C25 N5 C23 C22 -176.5(5) . . . . ?
C21 C22 C23 N5 0.2(7) . . . . ?
C23 N5 C24 C20 1.3(8) . . . . ?
C25 N5 C24 C20 177.4(5) . . . . ?
N1 C20 C24 N5 179.0(4) . . . . ?
C21 C20 C24 N5 -1.7(7) . . . . ?
C23 N5 C25 C26A 101.5(7) . . . . ?
C24 N5 C25 C26A -74.7(8) . . . . ?
C23 N5 C25 C26B 102.4(7) . . . . ?
C24 N5 C25 C26B -73.8(8) . . . . ?
N5 C25 C26A C27A -55.6(7) . . . . ?
N5 C25 C26A C31A 128.4(6) . . . . ?
C31A C26A C27A C28A 0.0 . . . . ?
C25 C26A C27A C28A -176.0(7) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C26A 0.0 . . . . ?
C27A C26A C31A C30A 0.0 . . . . ?
C25 C26A C31A C30A 176.0(7) . . . . ?
N5 C25 C26B C27B -73.8(6) . . . . ?
N5 C25 C26B C31B 101.9(7) . . . . ?
C31B C26B C27B C28B 0.0 . . . . ?
C25 C26B C27B C28B 175.7(8) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C26B 0.0 . . . . ?
C27B C26B C31B C30B 0.0 . . . . ?
C25 C26B C31B C30B -175.6(8) . . . . ?
