#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:27:45 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/00/1560093.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_1560093
loop_
_publ_author_name
'Payne, Jack'
'McKeown, Paul'
'Driscoll, Oliver'
'Kociok-Köhn, Gabriele'
'Emanuelsson, Emma A. C.'
'Jones, Matthew D.'
_publ_section_title
;
 Make or break: Mg(ii)- and Zn(ii)-catalen complexes for PLA production
 and recycling of commodity polyesters
;
_journal_issue                   8
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1086
_journal_page_last               1096
_journal_paper_doi               10.1039/D0PY01519A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C30 H36 Cl2 N2 O2 Zn'
_chemical_formula_weight         592.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.567(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8683(8)
_cell_length_b                   14.2238(12)
_cell_length_c                   20.5519(9)
_cell_measurement_reflns_used    3277
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.6910
_cell_measurement_theta_min      3.7760
_cell_volume                     2875.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10029
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.783
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0777P)²+0.8365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4042
_reflns_number_total             5054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0py01519a2.cif
_cod_data_source_block           Zn(2)2
_cod_depositor_comments
'Adding full bibliography for 1560087--1560093.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560093
_shelx_shelxl_version_number     2017/1
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.736
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.04198(4) 0.46053(3) 0.44203(2) 0.02570(16) Uani 1 1 d . . . . .
Cl1 Cl -0.01349(11) 0.74678(7) 0.31861(4) 0.0443(2) Uani 1 1 d . . . . .
O1 O 0.1421(2) 0.51490(16) 0.52441(10) 0.0252(4) Uani 1 1 d . . . . .
N1 N 0.0728(3) 0.3347(2) 0.50406(13) 0.0270(6) Uani 1 1 d . . . . .
H1 H -0.002747 0.328086 0.533434 0.032 Uiso 1 1 calc R U . . .
C1 C 0.2283(3) 0.4501(2) 0.55241(14) 0.0244(6) Uani 1 1 d . . . . .
Cl2 Cl 0.21528(11) 0.59272(8) 0.11501(4) 0.0497(3) Uani 1 1 d . . . . .
O2 O 0.0397(3) 0.56719(18) 0.38056(11) 0.0327(5) Uani 1 1 d . . . . .
N2 N 0.1202(3) 0.3729(2) 0.37693(13) 0.0292(6) Uani 1 1 d . . . . .
C2 C 0.3477(3) 0.4752(2) 0.59073(14) 0.0253(6) Uani 1 1 d . . . . .
C3 C 0.4315(3) 0.4037(3) 0.61627(15) 0.0276(7) Uani 1 1 d . . . . .
H3 H 0.511591 0.420453 0.642435 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4045(3) 0.3087(3) 0.60556(15) 0.0284(7) Uani 1 1 d . . . . .
C5 C 0.2869(3) 0.2854(2) 0.56776(15) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.265520 0.221124 0.559521 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2004(3) 0.3545(2) 0.54191(15) 0.0271(7) Uani 1 1 d . . . . .
C7 C 0.3836(3) 0.5794(2) 0.60491(16) 0.0287(7) Uani 1 1 d . . . . .
C8 C 0.3936(4) 0.6325(3) 0.54035(19) 0.0414(9) Uani 1 1 d . . . . .
H8A H 0.411685 0.699133 0.549467 0.062 Uiso 1 1 calc R U . . .
H8B H 0.307791 0.626148 0.513260 0.062 Uiso 1 1 calc R U . . .
H8C H 0.467781 0.606009 0.517134 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2739(4) 0.6243(3) 0.64335(19) 0.0376(8) Uani 1 1 d . . . . .
H9A H 0.271036 0.592327 0.685437 0.056 Uiso 1 1 calc R U . . .
H9B H 0.185409 0.618498 0.618480 0.056 Uiso 1 1 calc R U . . .
H9C H 0.295137 0.690986 0.650749 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5195(4) 0.5897(3) 0.6444(2) 0.0420(9) Uani 1 1 d . . . . .
H10A H 0.540932 0.656558 0.650389 0.063 Uiso 1 1 calc R U . . .
H10B H 0.590620 0.559329 0.621150 0.063 Uiso 1 1 calc R U . . .
H10C H 0.514694 0.559822 0.687113 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5020(4) 0.2341(3) 0.63677(16) 0.0328(7) Uani 1 1 d . . . . .
C12 C 0.5166(7) 0.2485(4) 0.7111(2) 0.0725(17) Uani 1 1 d . . . . .
H12A H 0.427487 0.241665 0.728489 0.109 Uiso 1 1 calc R U . . .
H12B H 0.552408 0.311551 0.721060 0.109 Uiso 1 1 calc R U . . .
H12C H 0.579231 0.201356 0.731152 0.109 Uiso 1 1 calc R U . . .
C13 C 0.4540(5) 0.1354(3) 0.6231(3) 0.0567(12) Uani 1 1 d . . . . .
H13A H 0.516298 0.091117 0.646609 0.085 Uiso 1 1 calc R U . . .
H13B H 0.451978 0.123070 0.576131 0.085 Uiso 1 1 calc R U . . .
H13C H 0.362531 0.127591 0.637678 0.085 Uiso 1 1 calc R U . . .
C14 C 0.6422(5) 0.2444(4) 0.6125(3) 0.0564(12) Uani 1 1 d . . . . .
H14A H 0.705363 0.201343 0.636633 0.085 Uiso 1 1 calc R U . . .
H14B H 0.673852 0.309196 0.619176 0.085 Uiso 1 1 calc R U . . .
H14C H 0.638084 0.229161 0.565828 0.085 Uiso 1 1 calc R U . . .
C15 C 0.0721(4) 0.2553(3) 0.45803(17) 0.0325(7) Uani 1 1 d . . . . .
H15A H -0.022278 0.241773 0.440588 0.039 Uiso 1 1 calc R U . . .
H15B H 0.108932 0.198492 0.480956 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1586(4) 0.2796(3) 0.40206(16) 0.0319(7) Uani 1 1 d . . . . .
H16A H 0.256060 0.279087 0.417767 0.038 Uiso 1 1 calc R U . . .
H16B H 0.144018 0.232338 0.366856 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1496(3) 0.3968(3) 0.31944(16) 0.0304(7) Uani 1 1 d . . . . .
H17 H 0.188610 0.349521 0.294102 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1293(3) 0.4885(3) 0.28919(15) 0.0297(7) Uani 1 1 d . . . . .
C19 C 0.1721(4) 0.4981(3) 0.22557(17) 0.0354(8) Uani 1 1 d . . . . .
H19 H 0.209926 0.445543 0.205010 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1601(4) 0.5817(3) 0.19322(17) 0.0371(8) Uani 1 1 d . . . . .
C21 C 0.1025(4) 0.6598(3) 0.22132(17) 0.0351(8) Uani 1 1 d . . . . .
H21 H 0.092377 0.717666 0.198327 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0604(4) 0.6508(3) 0.28356(17) 0.0326(7) Uani 1 1 d . . . . .
C23 C 0.0751(3) 0.5670(3) 0.32171(16) 0.0299(7) Uani 1 1 d . . . . .
C24 C 0.0970(5) -0.0569(4) 0.4276(2) 0.0592(12) Uani 1 1 d . . . . .
H24A H 0.079378 -0.033829 0.471104 0.089 Uiso 1 1 calc R U . . .
H24B H 0.129135 -0.122023 0.430929 0.089 Uiso 1 1 calc R U . . .
H24C H 0.013043 -0.054062 0.398860 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2033(5) 0.0032(3) 0.4002(2) 0.0481(10) Uani 1 1 d . . . . .
C26 C 0.3066(5) 0.0431(3) 0.4410(2) 0.0484(10) Uani 1 1 d . . . . .
H31 H 0.307586 0.033655 0.486832 0.058 Uiso 1 1 calc R U . . .
C27 C 0.4072(5) 0.0960(3) 0.4166(2) 0.0533(11) Uani 1 1 d . . . . .
H27 H 0.477314 0.122269 0.445349 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4068(5) 0.1111(3) 0.3501(3) 0.0545(11) Uani 1 1 d . . . . .
H28 H 0.476402 0.147759 0.333068 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3040(5) 0.0724(4) 0.3082(2) 0.0520(11) Uani 1 1 d . . . . .
H29 H 0.302140 0.083025 0.262541 0.062 Uiso 1 1 calc R U . . .
C30 C 0.2048(5) 0.0186(4) 0.3336(2) 0.0507(11) Uani 1 1 d . . . . .
H30 H 0.135658 -0.008693 0.304708 0.061 Uiso 1 1 calc R U . . .
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'
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'
Cl Cl 0.3639 0.7018 '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 Zn1 N2 92.04(11) . . ?
O2 Zn1 O1 96.91(10) . 3_566 ?
N2 Zn1 O1 136.95(10) . 3_566 ?
O2 Zn1 O1 102.69(10) . . ?
N2 Zn1 O1 126.55(10) . . ?
O1 Zn1 O1 92.32(8) 3_566 . ?
O2 Zn1 N1 171.33(10) . . ?
N2 Zn1 N1 80.81(11) . . ?
O1 Zn1 N1 91.68(10) 3_566 . ?
O1 Zn1 N1 78.04(10) . . ?
O2 Zn1 Zn1 104.23(7) . 3_566 ?
N2 Zn1 Zn1 163.12(9) . 3_566 ?
O1 Zn1 Zn1 46.44(6) 3_566 3_566 ?
O1 Zn1 Zn1 45.88(6) . 3_566 ?
N1 Zn1 Zn1 82.58(7) . 3_566 ?
C1 O1 Zn1 121.60(19) . 3_566 ?
C1 O1 Zn1 109.93(19) . . ?
Zn1 O1 Zn1 87.68(8) 3_566 . ?
C6 N1 C15 116.8(3) . . ?
C6 N1 Zn1 103.1(2) . . ?
C15 N1 Zn1 104.9(2) . . ?
C6 N1 H1 110.5 . . ?
C15 N1 H1 110.5 . . ?
Zn1 N1 H1 110.5 . . ?
O1 C1 C6 119.2(3) . . ?
O1 C1 C2 122.2(3) . . ?
C6 C1 C2 118.5(3) . . ?
C23 O2 Zn1 127.7(2) . . ?
C17 N2 C16 119.5(3) . . ?
C17 N2 Zn1 124.8(3) . . ?
C16 N2 Zn1 115.2(2) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C7 120.7(3) . . ?
C1 C2 C7 121.2(3) . . ?
C2 C3 C4 123.4(3) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C11 122.5(3) . . ?
C3 C4 C11 119.9(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 N1 123.4(3) . . ?
C1 C6 N1 114.9(3) . . ?
C10 C7 C9 108.4(3) . . ?
C10 C7 C8 107.4(3) . . ?
C9 C7 C8 109.7(3) . . ?
C10 C7 C2 111.9(3) . . ?
C9 C7 C2 109.7(3) . . ?
C8 C7 C2 109.7(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 108.1(4) . . ?
C13 C11 C12 108.3(4) . . ?
C14 C11 C12 107.4(4) . . ?
C13 C11 C4 113.0(3) . . ?
C14 C11 C4 110.7(3) . . ?
C12 C11 C4 109.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 109.7(3) . . ?
N1 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 C15 109.1(3) . . ?
N2 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N2 C17 C18 126.7(3) . . ?
N2 C17 H17 116.7 . . ?
C18 C17 H17 116.7 . . ?
C23 C18 C19 120.5(3) . . ?
C23 C18 C17 123.1(3) . . ?
C19 C18 C17 116.3(3) . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 Cl2 120.4(3) . . ?
C21 C20 Cl2 118.5(3) . . ?
C22 C21 C20 118.1(3) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C21 C22 C23 124.2(3) . . ?
C21 C22 Cl1 118.6(3) . . ?
C23 C22 Cl1 117.2(3) . . ?
O2 C23 C18 125.6(3) . . ?
O2 C23 C22 119.5(3) . . ?
C18 C23 C22 114.9(3) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 117.8(5) . . ?
C26 C25 C24 120.5(4) . . ?
C30 C25 C24 121.6(4) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H31 119.3 . . ?
C25 C26 H31 119.3 . . ?
C26 C27 C28 120.1(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 119.6(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C25 121.6(4) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
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 1.973(2) . ?
Zn1 N2 2.026(3) . ?
Zn1 O1 2.024(2) 3_566 ?
Zn1 O1 2.043(2) . ?
Zn1 N1 2.204(3) . ?
Zn1 Zn1 2.8176(8) 3_566 ?
Cl1 C22 1.732(4) . ?
O1 C1 1.351(4) . ?
N1 C6 1.454(4) . ?
N1 C15 1.473(4) . ?
N1 H1 1.0000 . ?
C1 C6 1.401(5) . ?
C1 C2 1.410(4) . ?
Cl2 C20 1.745(4) . ?
O2 C23 1.285(4) . ?
N2 C17 1.284(5) . ?
N2 C16 1.463(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.546(5) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(5) . ?
C4 C11 1.537(5) . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C7 C10 1.518(5) . ?
C7 C9 1.530(5) . ?
C7 C8 1.537(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.500(6) . ?
C11 C14 1.516(6) . ?
C11 C12 1.537(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.526(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.452(5) . ?
C17 H17 0.9500 . ?
C18 C23 1.428(5) . ?
C18 C19 1.412(5) . ?
C19 C20 1.363(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(6) . ?
C21 C22 1.382(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.427(5) . ?
C24 C25 1.497(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.389(7) . ?
C25 C30 1.388(6) . ?
C26 C27 1.373(7) . ?
C26 H31 0.9500 . ?
C27 C28 1.383(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
