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#$Date: 2025-11-28 22:56:13 +0100 (Fri 28 de Nov de 2025) $
#$Revision: 303477 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/08/7160888.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_7160888
loop_
_publ_author_name
'Gapare, Rosinah Liandrah'
'Diaz-Rodriguez, Roberto M'
'Williams, Victoria A.'
'Atwood, Mark'
'Cotnam, Michael J.'
'Hilborn, James W.'
'Johnson, Erin R.'
'Robertson, Katherine N.'
'Thompson, Alison'
_publ_section_title
;
 Reactivity of an aza-dipyrrin and an aza-BODIPY motif bearing two
 2-pyridyl units: an emissive NNN binding pocket.
;
_journal_issue                   45
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              10391
_journal_page_last               10397
_journal_paper_doi               10.1039/d5ob01628b
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         '2(C16 H12 CL0.50 N3 O2 Zn0.50), 2(Cl0.5 O2)'
_chemical_formula_sum            'C16 H12 Cl N3 O4 Zn0.5'
_chemical_formula_weight         378.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-08 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.935(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3293(3)
_cell_length_b                   15.3801(6)
_cell_length_c                   13.5077(5)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.2619
_cell_measurement_theta_min      3.3035
_cell_volume                     1508.08(10)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.11 RC8'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22877
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.370
_diffrn_reflns_theta_min         3.303
_diffrn_source_current           1.1
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.333
_exptl_absorpt_correction_T_max  0.0938
_exptl_absorpt_correction_T_min  0.0150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.011
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.1275
_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)+(0.1600P)²+6.1835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3236
_refine_ls_wR_factor_ref         0.3610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2020
_reflns_number_total             2855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01628b2.cif
_cod_data_source_block           cmpd4Zn_AT034
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C16 H12 Cl N3 O4 Zn0.50'
_cod_database_code               7160888
_shelx_shelxl_version_number     2019/3
_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   0.690
_shelx_estimated_absorpt_t_max   0.964
_diffrn_source_source            'microfocus sealed tube'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Cl1 Cl 0.9686(4) 0.250000 0.6251(2) 0.0798(9) Uani 1 2 d S T P . .
O1 O 0.892(2) 0.3407(10) 0.6227(12) 0.090(4) Uani 0.5 1 d . . P . .
O2 O 0.820(2) 0.1953(10) 0.6361(11) 0.082(3) Uani 0.5 1 d . . P . .
O3 O 1.1111(15) 0.250000 0.7073(8) 0.103(3) Uani 1 2 d S T P . .
O4 O 1.0380(18) 0.236(4) 0.5329(10) 0.104(11) Uani 0.5 1 d . . P . .
Cl2A Cl 0.300(3) 0.2454(17) 0.2004(16) 0.088(3) Uani 0.25 1 d D U P A -1
O5A O 0.125(3) 0.258(5) 0.139(2) 0.107(9) Uani 0.25 1 d D U P A -1
O6A O 0.275(5) 0.182(2) 0.275(2) 0.106(7) Uani 0.25 1 d D U P A -1
O7A O 0.356(5) 0.3269(18) 0.246(3) 0.084(7) Uani 0.25 1 d D U P A -1
O8A O 0.437(4) 0.2199(17) 0.140(2) 0.112(6) Uani 0.25 1 d D U P A -1
Cl2B Cl 0.311(3) 0.248(2) 0.2071(15) 0.089(3) Uani 0.25 1 d D U P B -2
O5B O 0.188(4) 0.242(5) 0.1142(19) 0.099(7) Uani 0.25 1 d D U P B -2
O6B O 0.407(6) 0.167(2) 0.223(4) 0.102(8) Uani 0.25 1 d D U P B -2
O7B O 0.439(5) 0.318(2) 0.198(3) 0.092(7) Uani 0.25 1 d D U P B -2
O8B O 0.208(4) 0.2716(15) 0.2861(18) 0.097(7) Uani 0.25 1 d D U P B -2
Zn1 Zn 0.5417(2) 0.250000 0.59978(12) 0.0808(7) Uani 1 2 d S T P . .
N1 N 0.6580(9) 0.1610(4) 0.8951(5) 0.0702(15) Uani 1 1 d D . . . .
H1N H 0.70(3) 0.198(10) 0.946(10) 0.105 Uiso 0.5 1 d D U P . .
N2 N 0.5443(13) 0.250000 0.7544(7) 0.069(2) Uani 1 2 d S T P . .
N3 N 0.4198(10) 0.1322(5) 0.5810(5) 0.0743(16) Uani 1 1 d . . . . .
N4 N 0.6125(15) 0.250000 0.4486(8) 0.079(2) Uani 1 2 d S T P . .
C1 C 0.6706(11) 0.0756(5) 0.9118(6) 0.0703(18) Uani 1 1 d . . . . .
C2 C 0.5913(11) 0.0294(6) 0.8247(6) 0.0722(18) Uani 1 1 d . . . . .
H2 H 0.582998 -0.031959 0.817471 0.087 Uiso 1 1 calc R U . . .
C3 C 0.5295(11) 0.0898(5) 0.7534(6) 0.0694(17) Uani 1 1 d . . . . .
C4 C 0.5762(11) 0.1733(5) 0.7993(6) 0.0714(18) Uani 1 1 d . . . . .
C5 C 0.7558(11) 0.0368(6) 1.0050(6) 0.0715(18) Uani 1 1 d . . . . .
C6 C 0.8524(13) 0.0864(6) 1.0834(6) 0.079(2) Uani 1 1 d . . . . .
H6 H 0.858195 0.147864 1.077067 0.095 Uiso 1 1 calc R U . . .
C7 C 0.9376(13) 0.0471(6) 1.1683(7) 0.085(2) Uani 1 1 d . . . . .
H7 H 1.002561 0.081772 1.219669 0.102 Uiso 1 1 calc R U . . .
C8 C 0.9313(13) -0.0422(6) 1.1810(7) 0.084(2) Uani 1 1 d . . . . .
H8 H 0.990786 -0.068635 1.240388 0.101 Uiso 1 1 calc R U . . .
C9 C 0.8365(13) -0.0922(6) 1.1054(7) 0.080(2) Uani 1 1 d . . . . .
H9 H 0.830735 -0.153525 1.112975 0.096 Uiso 1 1 calc R U . . .
C10 C 0.7505(12) -0.0536(6) 1.0191(6) 0.0747(19) Uani 1 1 d . . . . .
H10 H 0.686311 -0.088959 0.968108 0.090 Uiso 1 1 calc R U . . .
C11 C 0.4292(11) 0.0718(5) 0.6542(6) 0.0721(18) Uani 1 1 d . . . . .
C12 C 0.3431(12) -0.0076(6) 0.6342(7) 0.076(2) Uani 1 1 d . . . . .
H12 H 0.351252 -0.049873 0.685870 0.092 Uiso 1 1 calc R U . . .
C13 C 0.2469(13) -0.0274(7) 0.5430(7) 0.085(2) Uani 1 1 d . . . . .
H13 H 0.189757 -0.082564 0.530776 0.103 Uiso 1 1 calc R U . . .
C14 C 0.2354(12) 0.0351(7) 0.4694(7) 0.085(2) Uani 1 1 d . . . . .
H14 H 0.167154 0.024471 0.405566 0.102 Uiso 1 1 calc R U . . .
C15 C 0.3239(12) 0.1131(6) 0.4897(6) 0.079(2) Uani 1 1 d . . . . .
H15 H 0.318077 0.155459 0.438109 0.095 Uiso 1 1 calc R U . . .
C16 C 0.697(2) 0.250000 0.3814(11) 0.094(4) Uani 1 2 d S T P . .
C17 C 0.814(3) 0.250000 0.3039(13) 0.111(5) Uani 1 2 d S T P . .
H17A H 0.788045 0.301520 0.261631 0.166 Uiso 0.5 1 calc R U P . .
H17B H 0.791001 0.197482 0.263014 0.166 Uiso 0.5 1 calc R U P . .
H17C H 0.943650 0.250998 0.334397 0.166 Uiso 0.5 1 calc R 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 Cl1 O2 73.9(13) . 4_565 ?
O2 Cl1 O3 114.6(7) . . ?
O2 Cl1 O3 114.6(7) 4_565 . ?
O2 Cl1 O4 112.4(19) . . ?
O2 Cl1 O4 124.0(18) 4_565 . ?
O3 Cl1 O4 111.9(8) . . ?
O2 Cl1 O4 123.9(18) . 4_565 ?
O2 Cl1 O4 112.4(19) 4_565 4_565 ?
O3 Cl1 O4 111.9(8) . 4_565 ?
O4 Cl1 O4 17(5) . 4_565 ?
O2 Cl1 O1 105.5(11) . . ?
O2 Cl1 O1 31.9(6) 4_565 . ?
O3 Cl1 O1 104.4(6) . . ?
O4 Cl1 O1 107(2) . . ?
O4 Cl1 O1 91(2) 4_565 . ?
O2 Cl1 O1 31.9(6) . 4_565 ?
O2 Cl1 O1 105.5(12) 4_565 4_565 ?
O3 Cl1 O1 104.4(6) . 4_565 ?
O4 Cl1 O1 91(2) . 4_565 ?
O4 Cl1 O1 107(2) 4_565 4_565 ?
O1 Cl1 O1 136.4(13) . 4_565 ?
O2 O1 Cl1 67.0(17) 4_565 . ?
O1 O2 Cl1 81.2(18) 4_565 . ?
O1 O2 O2 133.7(18) 4_565 4_565 ?
Cl1 O2 O2 53.1(6) . 4_565 ?
O1 O2 Zn1 146(2) 4_565 . ?
Cl1 O2 Zn1 117.2(9) . . ?
O2 O2 Zn1 67.5(4) 4_565 . ?
O4 O4 Cl1 82(2) 4_565 . ?
O6A Cl2A O7A 110.2(19) . . ?
O6A Cl2A O8A 112(2) . . ?
O7A Cl2A O8A 108(2) . . ?
O6A Cl2A O5A 108(3) . . ?
O7A Cl2A O5A 108(3) . . ?
O8A Cl2A O5A 110(2) . . ?
O6B Cl2B O8B 114(2) . . ?
O6B Cl2B O7B 110(2) . . ?
O8B Cl2B O7B 107(2) . . ?
O6B Cl2B O5B 108(3) . . ?
O8B Cl2B O5B 110(2) . . ?
O7B Cl2B O5B 108(3) . . ?
N3 Zn1 N3 127.5(4) 4_565 . ?
N3 Zn1 N2 93.9(2) 4_565 . ?
N3 Zn1 N2 93.9(2) . . ?
N3 Zn1 N4 92.3(2) 4_565 . ?
N3 Zn1 N4 92.3(2) . . ?
N2 Zn1 N4 165.8(4) . . ?
N3 Zn1 O2 93.8(4) 4_565 4_565 ?
N3 Zn1 O2 138.7(5) . 4_565 ?
N2 Zn1 O2 84.1(5) . 4_565 ?
N4 Zn1 O2 82.8(5) . 4_565 ?
N3 Zn1 O2 138.7(5) 4_565 . ?
N3 Zn1 O2 93.8(4) . . ?
N2 Zn1 O2 84.1(5) . . ?
N4 Zn1 O2 82.8(5) . . ?
O2 Zn1 O2 45.0(8) 4_565 . ?
C1 N1 C4 108.0(7) . . ?
C1 N1 H1N 119(10) . . ?
C4 N1 H1N 133(10) . . ?
C4 N2 C4 124.6(10) 4_565 . ?
C4 N2 Zn1 115.6(5) 4_565 . ?
C4 N2 Zn1 115.6(5) . . ?
C11 N3 C15 118.8(8) . . ?
C11 N3 Zn1 123.2(5) . . ?
C15 N3 Zn1 118.0(6) . . ?
C16 N4 Zn1 162.0(11) . . ?
N1 C1 C2 109.9(7) . . ?
N1 C1 C5 124.2(8) . . ?
C2 C1 C5 125.9(8) . . ?
C3 C2 C1 107.4(7) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 105.4(7) . . ?
C2 C3 C11 126.3(8) . . ?
C4 C3 C11 128.2(7) . . ?
N2 C4 N1 125.6(8) . . ?
N2 C4 C3 125.1(7) . . ?
N1 C4 C3 109.3(7) . . ?
C10 C5 C6 117.0(8) . . ?
C10 C5 C1 120.5(8) . . ?
C6 C5 C1 122.5(8) . . ?
C7 C6 C5 120.8(9) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 121.6(9) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 118.7(8) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 120.5(9) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C5 121.5(9) . . ?
C9 C10 H10 119.2 . . ?
C5 C10 H10 119.2 . . ?
N3 C11 C12 119.2(7) . . ?
N3 C11 C3 120.6(7) . . ?
C12 C11 C3 120.2(8) . . ?
C13 C12 C11 122.5(9) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 117.8(9) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C15 C14 C13 119.1(9) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C15 C14 122.5(9) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N4 C16 C17 175.5(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Cl1 O2 1.399(15) . ?
Cl1 O2 1.399(15) 4_565 ?
Cl1 O3 1.416(10) . ?
Cl1 O4 1.423(16) . ?
Cl1 O4 1.423(16) 4_565 ?
Cl1 O1 1.502(16) . ?
Cl1 O1 1.502(16) 4_565 ?
O1 O2 0.802(15) 4_565 ?
O2 O2 1.68(3) 4_565 ?
O2 Zn1 2.199(15) . ?
O4 O4 0.42(12) 4_565 ?
Cl2A O6A 1.429(15) . ?
Cl2A O7A 1.434(15) . ?
Cl2A O8A 1.435(15) . ?
Cl2A O5A 1.440(15) . ?
Cl2B O6B 1.432(15) . ?
Cl2B O8B 1.434(15) . ?
Cl2B O7B 1.437(15) . ?
Cl2B O5B 1.444(15) . ?
Zn1 N3 2.021(7) 4_565 ?
Zn1 N3 2.021(7) . ?
Zn1 N2 2.086(9) . ?
Zn1 N4 2.175(11) . ?
N1 C1 1.334(11) . ?
N1 C4 1.362(10) . ?
N1 H1N 0.91(2) . ?
N2 C4 1.332(9) 4_565 ?
N2 C4 1.332(9) . ?
N3 C11 1.351(11) . ?
N3 C15 1.365(11) . ?
N4 C16 1.167(18) . ?
C1 C2 1.428(12) . ?
C1 C5 1.455(11) . ?
C2 C3 1.368(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.447(11) . ?
C3 C11 1.464(11) . ?
C5 C10 1.404(12) . ?
C5 C6 1.414(12) . ?
C6 C7 1.369(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(12) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.383(12) . ?
C12 C13 1.367(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(14) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.44(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
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
N1 H1N N1 0.91(2) 2.28(19) 2.737(14) 111(15) 4_565 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
O2 Cl1 O1 O2 7.6(14) . . . 4_565 ?
O3 Cl1 O1 O2 -113.6(18) . . . 4_565 ?
O4 Cl1 O1 O2 128(2) . . . 4_565 ?
O4 Cl1 O1 O2 133(2) 4_565 . . 4_565 ?
O1 Cl1 O1 O2 17(3) 4_565 . . 4_565 ?
O2 Cl1 O2 O1 172.4(14) 4_565 . . 4_565 ?
O3 Cl1 O2 O1 -77.4(19) . . . 4_565 ?
O4 Cl1 O2 O1 52(3) . . . 4_565 ?
O4 Cl1 O2 O1 66(3) 4_565 . . 4_565 ?
O1 Cl1 O2 O1 168(2) . . . 4_565 ?
O3 Cl1 O2 O2 110.1(7) . . . 4_565 ?
O4 Cl1 O2 O2 -121(2) . . . 4_565 ?
O4 Cl1 O2 O2 -107(2) 4_565 . . 4_565 ?
O1 Cl1 O2 O2 -4.1(8) . . . 4_565 ?
O1 Cl1 O2 O2 -172.4(14) 4_565 . . 4_565 ?
O2 Cl1 O2 Zn1 22.3(12) 4_565 . . . ?
O3 Cl1 O2 Zn1 132.5(7) . . . . ?
O4 Cl1 O2 Zn1 -98(2) . . . . ?
O4 Cl1 O2 Zn1 -84(3) 4_565 . . . ?
O1 Cl1 O2 Zn1 18.2(10) . . . . ?
O1 Cl1 O2 Zn1 -150(2) 4_565 . . . ?
O2 Cl1 O4 O4 135.9(10) . . . 4_565 ?
O2 Cl1 O4 O4 50.8(15) 4_565 . . 4_565 ?
O3 Cl1 O4 O4 -93.4(10) . . . 4_565 ?
O1 Cl1 O4 O4 20.5(7) . . . 4_565 ?
O1 Cl1 O4 O4 160.4(6) 4_565 . . 4_565 ?
C4 N1 C1 C2 -1.1(9) . . . . ?
C4 N1 C1 C5 178.0(7) . . . . ?
N1 C1 C2 C3 0.1(9) . . . . ?
C5 C1 C2 C3 -178.9(8) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C1 C2 C3 C11 -176.2(7) . . . . ?
C4 N2 C4 N1 -5.1(17) 4_565 . . . ?
Zn1 N2 C4 N1 151.0(7) . . . . ?
C4 N2 C4 C3 175.1(6) 4_565 . . . ?
Zn1 N2 C4 C3 -28.7(11) . . . . ?
C1 N1 C4 N2 -178.1(8) . . . . ?
C1 N1 C4 C3 1.7(9) . . . . ?
C2 C3 C4 N2 178.2(9) . . . . ?
C11 C3 C4 N2 -4.7(14) . . . . ?
C2 C3 C4 N1 -1.6(9) . . . . ?
C11 C3 C4 N1 175.5(7) . . . . ?
N1 C1 C5 C10 175.0(8) . . . . ?
C2 C1 C5 C10 -6.1(13) . . . . ?
N1 C1 C5 C6 -7.3(13) . . . . ?
C2 C1 C5 C6 171.6(8) . . . . ?
C10 C5 C6 C7 0.6(12) . . . . ?
C1 C5 C6 C7 -177.1(8) . . . . ?
C5 C6 C7 C8 -0.5(14) . . . . ?
C6 C7 C8 C9 0.2(14) . . . . ?
C7 C8 C9 C10 0.1(14) . . . . ?
C8 C9 C10 C5 0.0(13) . . . . ?
C6 C5 C10 C9 -0.3(12) . . . . ?
C1 C5 C10 C9 177.5(8) . . . . ?
C15 N3 C11 C12 0.6(11) . . . . ?
Zn1 N3 C11 C12 -179.3(6) . . . . ?
C15 N3 C11 C3 -179.6(7) . . . . ?
Zn1 N3 C11 C3 0.5(10) . . . . ?
C2 C3 C11 N3 -161.5(8) . . . . ?
C4 C3 C11 N3 22.0(13) . . . . ?
C2 C3 C11 C12 18.3(13) . . . . ?
C4 C3 C11 C12 -158.2(8) . . . . ?
N3 C11 C12 C13 -0.6(13) . . . . ?
C3 C11 C12 C13 179.6(8) . . . . ?
C11 C12 C13 C14 -0.6(13) . . . . ?
C12 C13 C14 C15 1.6(13) . . . . ?
C11 N3 C15 C14 0.4(12) . . . . ?
Zn1 N3 C15 C14 -179.7(7) . . . . ?
C13 C14 C15 N3 -1.6(13) . . . . ?
