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#$Date: 2023-05-05 06:02:39 +0300 (Fri, 05 May 2023) $
#$Revision: 283406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/21/7062185.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_7062185
loop_
_publ_author_name
'Zakrzewska, Małgorzata E.'
'André, Paulo J. L.'
'Gomes, Clara S. B.'
'Nunes, Ana V. M.'
'Rosa, Vitor'
_publ_section_title
;
 Zinc complexes bearing BIAN ligands as efficient catalysts for the
 formation of cyclic carbonates from CO2 and epoxides
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6551
_journal_page_last               6562
_journal_paper_doi               10.1039/D2NJ05621F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C30 H28 Cl2 N2 Zn, C H2 Cl2'
_chemical_formula_sum            'C31 H30 Cl4 N2 Zn'
_chemical_formula_weight         637.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-05 deposited with the CCDC.	2023-01-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.123(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4042(5)
_cell_length_b                   18.2405(7)
_cell_length_c                   14.2572(6)
_cell_measurement_reflns_used    9347
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.23
_cell_volume                     2942.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42720
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.657
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.5999
_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            orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4851
_reflns_number_total             5569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05621f2.cif
_cod_data_source_block           2A
_cod_depositor_comments
'Adding full bibliography for 7062184--7062186.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062185
_shelx_shelxl_version_number     2018/3
_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   0.641
_shelx_estimated_absorpt_t_max   0.792
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.21915(2) 0.74103(2) 0.56732(2) 0.01512(11) Uani 1 1 d . . . . .
Cl1 Cl 0.38966(5) 0.79793(3) 0.59203(4) 0.02330(15) Uani 1 1 d . . . . .
Cl2 Cl 0.04919(4) 0.79996(3) 0.54413(4) 0.02325(15) Uani 1 1 d . . . . .
Cl3 Cl 0.91043(6) 0.47395(4) 0.87825(5) 0.04188(19) Uani 1 1 d . . . . .
Cl4 Cl 0.73245(7) 0.58766(6) 0.87953(6) 0.0677(3) Uani 1 1 d . . . . .
N1 N 0.23112(14) 0.65586(9) 0.46920(11) 0.0137(3) Uani 1 1 d . . . . .
N2 N 0.19026(14) 0.64985(9) 0.65338(11) 0.0135(3) Uani 1 1 d . . . . .
C12 C 0.25950(17) 0.66471(10) 0.37431(14) 0.0146(4) Uani 1 1 d . . . . .
C13 C 0.36183(17) 0.63359(10) 0.34435(14) 0.0149(4) Uani 1 1 d . . . . .
C18 C 0.44849(18) 0.58795(11) 0.41040(15) 0.0187(4) Uani 1 1 d . . . . .
H18 H 0.401213 0.559397 0.452371 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5167(2) 0.53292(14) 0.35777(17) 0.0332(6) Uani 1 1 d . . . . .
H19B H 0.460949 0.502720 0.316522 0.050 Uiso 1 1 calc R U . . .
H19A H 0.564227 0.501420 0.403428 0.050 Uiso 1 1 calc R U . . .
H19C H 0.568720 0.559206 0.319487 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5351(2) 0.63590(13) 0.47424(18) 0.0321(6) Uani 1 1 d . . . . .
H20A H 0.582944 0.664795 0.435224 0.048 Uiso 1 1 calc R U . . .
H20C H 0.586862 0.604618 0.517236 0.048 Uiso 1 1 calc R U . . .
H20B H 0.490838 0.668974 0.511097 0.048 Uiso 1 1 calc R U . . .
C14 C 0.38097(18) 0.64777(11) 0.25146(14) 0.0188(4) Uani 1 1 d . . . . .
H14 H 0.449218 0.627973 0.228837 0.023 Uiso 1 1 calc R U . . .
C15 C 0.30357(18) 0.68989(11) 0.19088(15) 0.0194(4) Uani 1 1 d . . . . .
H15 H 0.318252 0.697483 0.127455 0.023 Uiso 1 1 calc R U . . .
C16 C 0.20493(19) 0.72089(12) 0.22282(15) 0.0213(4) Uani 1 1 d . . . . .
H16 H 0.152009 0.749953 0.181610 0.026 Uiso 1 1 calc R U . . .
C17 C 0.18412(17) 0.70919(11) 0.31505(15) 0.0184(4) Uani 1 1 d . . . . .
H17 H 0.118104 0.731607 0.338029 0.022 Uiso 1 1 calc R U . . .
C1 C 0.20105(16) 0.59403(10) 0.50158(13) 0.0136(4) Uani 1 1 d . . . . .
C2 C 0.18155(16) 0.51997(10) 0.46245(14) 0.0144(4) Uani 1 1 d . . . . .
C6A C 0.14953(16) 0.47627(11) 0.53696(14) 0.0153(4) Uani 1 1 d . . . . .
C10 C 0.14553(16) 0.51441(11) 0.62288(14) 0.0156(4) Uani 1 1 d . . . . .
C11 C 0.17749(16) 0.59105(10) 0.60390(14) 0.0143(4) Uani 1 1 d . . . . .
C21 C 0.16886(17) 0.65156(10) 0.75093(14) 0.0144(4) Uani 1 1 d . . . . .
C26 C 0.06719(18) 0.68783(11) 0.77040(15) 0.0187(4) Uani 1 1 d . . . . .
H26 H 0.015679 0.709522 0.720594 0.022 Uiso 1 1 calc R U . . .
C25 C 0.04153(19) 0.69214(12) 0.86241(16) 0.0219(5) Uani 1 1 d . . . . .
H25 H -0.029671 0.714687 0.875700 0.026 Uiso 1 1 calc R U . . .
C24 C 0.1196(2) 0.66360(12) 0.93505(15) 0.0225(5) Uani 1 1 d . . . . .
H24 H 0.103120 0.667604 0.998561 0.027 Uiso 1 1 calc R U . . .
C23 C 0.22247(19) 0.62894(11) 0.91509(15) 0.0205(4) Uani 1 1 d . . . . .
H23 H 0.275910 0.610062 0.965744 0.025 Uiso 1 1 calc R U . . .
C22 C 0.24916(17) 0.62121(11) 0.82275(15) 0.0170(4) Uani 1 1 d . . . . .
C27 C 0.36317(18) 0.58556(11) 0.80079(15) 0.0190(4) Uani 1 1 d . . . . .
H27 H 0.344624 0.557724 0.740347 0.023 Uiso 1 1 calc R U . . .
C29 C 0.4149(2) 0.53079(13) 0.87685(16) 0.0279(5) Uani 1 1 d . . . . .
H29C H 0.438811 0.556983 0.936155 0.042 Uiso 1 1 calc R U . . .
H29A H 0.483788 0.506444 0.856093 0.042 Uiso 1 1 calc R U . . .
H29B H 0.354952 0.494040 0.886796 0.042 Uiso 1 1 calc R U . . .
C28 C 0.45333(18) 0.64435(13) 0.78439(16) 0.0241(5) Uani 1 1 d . . . . .
H28A H 0.416643 0.680445 0.738989 0.036 Uiso 1 1 calc R U . . .
H28B H 0.520783 0.621600 0.759282 0.036 Uiso 1 1 calc R U . . .
H28C H 0.480544 0.668809 0.844349 0.036 Uiso 1 1 calc R U . . .
C9 C 0.11561(18) 0.47784(11) 0.70048(15) 0.0202(4) Uani 1 1 d . . . . .
H9 H 0.111106 0.502952 0.758301 0.024 Uiso 1 1 calc R U . . .
C8 C 0.0916(2) 0.40180(12) 0.69250(16) 0.0249(5) Uani 1 1 d . . . . .
H8 H 0.071022 0.375965 0.745971 0.030 Uiso 1 1 calc R U . . .
C7 C 0.09720(19) 0.36415(12) 0.60916(16) 0.0230(5) Uani 1 1 d . . . . .
H7 H 0.081848 0.312953 0.606634 0.028 Uiso 1 1 calc R U . . .
C6 C 0.12552(17) 0.40083(11) 0.52748(15) 0.0176(4) Uani 1 1 d . . . . .
C5 C 0.13366(18) 0.37020(11) 0.43719(15) 0.0210(5) Uani 1 1 d . . . . .
H5 H 0.118878 0.319386 0.427010 0.025 Uiso 1 1 calc R U . . .
C4 C 0.16276(19) 0.41314(11) 0.36391(15) 0.0206(4) Uani 1 1 d . . . . .
H4 H 0.166271 0.391151 0.303916 0.025 Uiso 1 1 calc R U . . .
C3 C 0.18749(18) 0.48866(11) 0.37506(14) 0.0178(4) Uani 1 1 d . . . . .
H3 H 0.207715 0.517216 0.323706 0.021 Uiso 1 1 calc R U . . .
C30 C 0.8521(2) 0.54418(15) 0.94430(18) 0.0358(6) Uani 1 1 d . . . . .
H30B H 0.826659 0.522911 1.002377 0.043 Uiso 1 1 calc R U . . .
H30A H 0.914634 0.580753 0.963534 0.043 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 0.0033 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'
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
N1 Zn1 N2 80.39(6) . . ?
N1 Zn1 Cl1 109.05(5) . . ?
N2 Zn1 Cl1 118.50(5) . . ?
N1 Zn1 Cl2 112.84(5) . . ?
N2 Zn1 Cl2 105.83(4) . . ?
Cl1 Zn1 Cl2 122.59(2) . . ?
C1 N1 C12 122.62(17) . . ?
C1 N1 Zn1 111.57(13) . . ?
C12 N1 Zn1 125.62(12) . . ?
C11 N2 C21 121.84(17) . . ?
C11 N2 Zn1 110.71(13) . . ?
C21 N2 Zn1 126.82(12) . . ?
C17 C12 C13 121.57(18) . . ?
C17 C12 N1 116.29(17) . . ?
C13 C12 N1 122.04(17) . . ?
C14 C13 C12 116.50(18) . . ?
C14 C13 C18 121.50(18) . . ?
C12 C13 C18 121.99(17) . . ?
C19 C18 C13 112.76(18) . . ?
C19 C18 C20 109.77(19) . . ?
C13 C18 C20 112.08(17) . . ?
C19 C18 H18 107.3 . . ?
C13 C18 H18 107.3 . . ?
C20 C18 H18 107.3 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
C15 C14 C13 122.13(19) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C16 C15 C14 120.07(19) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.48(19) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C12 120.17(19) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
N1 C1 C2 135.05(18) . . ?
N1 C1 C11 117.73(17) . . ?
C2 C1 C11 107.22(16) . . ?
C3 C2 C6A 119.46(18) . . ?
C3 C2 C1 134.59(18) . . ?
C6A C2 C1 105.95(17) . . ?
C6 C6A C2 123.07(18) . . ?
C6 C6A C10 122.53(18) . . ?
C2 C6A C10 114.39(17) . . ?
C9 C10 C6A 119.85(18) . . ?
C9 C10 C11 134.40(19) . . ?
C6A C10 C11 105.76(16) . . ?
N2 C11 C10 134.78(18) . . ?
N2 C11 C1 118.53(17) . . ?
C10 C11 C1 106.68(16) . . ?
C26 C21 C22 121.82(18) . . ?
C26 C21 N2 116.57(18) . . ?
C22 C21 N2 121.54(17) . . ?
C25 C26 C21 119.74(19) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C24 C25 C26 119.87(19) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 C22 121.8(2) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C22 C21 116.79(18) . . ?
C23 C22 C27 121.99(19) . . ?
C21 C22 C27 121.13(18) . . ?
C22 C27 C28 109.95(17) . . ?
C22 C27 C29 113.31(17) . . ?
C28 C27 C29 111.01(18) . . ?
C22 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C29 C27 H27 107.4 . . ?
C27 C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29C C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C9 C8 118.5(2) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C7 C8 C9 121.8(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C7 C6 120.85(19) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C6A C6 C7 116.44(19) . . ?
C6A C6 C5 116.06(18) . . ?
C7 C6 C5 127.50(19) . . ?
C4 C5 C6 120.90(19) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C4 C3 122.18(19) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C2 C3 C4 118.32(19) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
Cl4 C30 Cl3 111.68(15) . . ?
Cl4 C30 H30B 109.3 . . ?
Cl3 C30 H30B 109.3 . . ?
Cl4 C30 H30A 109.3 . . ?
Cl3 C30 H30A 109.3 . . ?
H30B C30 H30A 107.9 . . ?
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 N1 2.1064(16) . ?
Zn1 N2 2.1167(16) . ?
Zn1 Cl1 2.1938(5) . ?
Zn1 Cl2 2.2051(5) . ?
Cl3 C30 1.768(3) . ?
Cl4 C30 1.741(3) . ?
N1 C1 1.281(2) . ?
N1 C12 1.439(2) . ?
N2 C11 1.282(2) . ?
N2 C21 1.442(2) . ?
C12 C17 1.390(3) . ?
C12 C13 1.411(3) . ?
C13 C14 1.393(3) . ?
C13 C18 1.525(3) . ?
C18 C19 1.523(3) . ?
C18 C20 1.532(3) . ?
C18 H18 1.0000 . ?
C19 H19B 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20B 0.9800 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C1 C2 1.468(3) . ?
C1 C11 1.517(3) . ?
C2 C3 1.380(3) . ?
C2 C6A 1.412(3) . ?
C6A C6 1.406(3) . ?
C6A C10 1.414(3) . ?
C10 C9 1.371(3) . ?
C10 C11 1.478(3) . ?
C21 C26 1.392(3) . ?
C21 C22 1.400(3) . ?
C26 C25 1.381(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.381(3) . ?
C25 H25 0.9500 . ?
C24 C23 1.393(3) . ?
C24 H24 0.9500 . ?
C23 C22 1.395(3) . ?
C23 H23 0.9500 . ?
C22 C27 1.521(3) . ?
C27 C28 1.524(3) . ?
C27 C29 1.537(3) . ?
C27 H27 1.0000 . ?
C29 H29C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C9 C8 1.416(3) . ?
C9 H9 0.9500 . ?
C8 C7 1.381(3) . ?
C8 H8 0.9500 . ?
C7 C6 1.415(3) . ?
C7 H7 0.9500 . ?
C6 C5 1.417(3) . ?
C5 C4 1.379(3) . ?
C5 H5 0.9500 . ?
C4 C3 1.411(3) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C30 H30B 0.9900 . ?
C30 H30A 0.9900 . ?
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
C30 H30A Cl1 0.99 2.91 3.562(3) 124.3 4_676 yes
C30 H30A Cl1 0.99 2.91 3.562(3) 124.3 4_676 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
C1 N1 C12 C17 115.2(2) . . . . ?
Zn1 N1 C12 C17 -59.4(2) . . . . ?
C1 N1 C12 C13 -68.4(3) . . . . ?
Zn1 N1 C12 C13 117.02(18) . . . . ?
C17 C12 C13 C14 -2.1(3) . . . . ?
N1 C12 C13 C14 -178.34(17) . . . . ?
C17 C12 C13 C18 176.79(18) . . . . ?
N1 C12 C13 C18 0.6(3) . . . . ?
C14 C13 C18 C19 -27.4(3) . . . . ?
C12 C13 C18 C19 153.7(2) . . . . ?
C14 C13 C18 C20 97.1(2) . . . . ?
C12 C13 C18 C20 -81.8(2) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C18 C13 C14 C15 -179.26(18) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C12 -2.1(3) . . . . ?
C13 C12 C17 C16 3.4(3) . . . . ?
N1 C12 C17 C16 179.82(18) . . . . ?
C12 N1 C1 C2 -2.5(3) . . . . ?
Zn1 N1 C1 C2 172.76(18) . . . . ?
C12 N1 C1 C11 177.85(15) . . . . ?
Zn1 N1 C1 C11 -6.9(2) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C11 C1 C2 C3 179.2(2) . . . . ?
N1 C1 C2 C6A 179.9(2) . . . . ?
C11 C1 C2 C6A -0.4(2) . . . . ?
C3 C2 C6A C6 1.5(3) . . . . ?
C1 C2 C6A C6 -178.84(17) . . . . ?
C3 C2 C6A C10 -179.54(17) . . . . ?
C1 C2 C6A C10 0.1(2) . . . . ?
C6 C6A C10 C9 -1.0(3) . . . . ?
C2 C6A C10 C9 -179.95(18) . . . . ?
C6 C6A C10 C11 179.18(17) . . . . ?
C2 C6A C10 C11 0.2(2) . . . . ?
C21 N2 C11 C10 -2.1(3) . . . . ?
Zn1 N2 C11 C10 -173.53(18) . . . . ?
C21 N2 C11 C1 179.62(16) . . . . ?
Zn1 N2 C11 C1 8.2(2) . . . . ?
C9 C10 C11 N2 1.3(4) . . . . ?
C6A C10 C11 N2 -178.9(2) . . . . ?
C9 C10 C11 C1 179.8(2) . . . . ?
C6A C10 C11 C1 -0.47(19) . . . . ?
N1 C1 C11 N2 -1.0(3) . . . . ?
C2 C1 C11 N2 179.29(17) . . . . ?
N1 C1 C11 C10 -179.71(17) . . . . ?
C2 C1 C11 C10 0.54(19) . . . . ?
C11 N2 C21 C26 -107.7(2) . . . . ?
Zn1 N2 C21 C26 62.3(2) . . . . ?
C11 N2 C21 C22 75.2(2) . . . . ?
Zn1 N2 C21 C22 -114.82(18) . . . . ?
C22 C21 C26 C25 -2.4(3) . . . . ?
N2 C21 C26 C25 -179.50(18) . . . . ?
C21 C26 C25 C24 3.1(3) . . . . ?
C26 C25 C24 C23 -1.6(3) . . . . ?
C25 C24 C23 C22 -0.8(3) . . . . ?
C24 C23 C22 C21 1.5(3) . . . . ?
C24 C23 C22 C27 178.04(19) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
N2 C21 C22 C23 177.05(18) . . . . ?
C26 C21 C22 C27 -176.52(18) . . . . ?
N2 C21 C22 C27 0.5(3) . . . . ?
C23 C22 C27 C28 -98.9(2) . . . . ?
C21 C22 C27 C28 77.5(2) . . . . ?
C23 C22 C27 C29 26.0(3) . . . . ?
C21 C22 C27 C29 -157.64(19) . . . . ?
C6A C10 C9 C8 1.2(3) . . . . ?
C11 C10 C9 C8 -179.0(2) . . . . ?
C10 C9 C8 C7 -0.2(3) . . . . ?
C9 C8 C7 C6 -1.1(3) . . . . ?
C2 C6A C6 C7 178.61(18) . . . . ?
C10 C6A C6 C7 -0.2(3) . . . . ?
C2 C6A C6 C5 -0.8(3) . . . . ?
C10 C6A C6 C5 -179.66(18) . . . . ?
C8 C7 C6 C6A 1.3(3) . . . . ?
C8 C7 C6 C5 -179.4(2) . . . . ?
C6A C6 C5 C4 -0.4(3) . . . . ?
C7 C6 C5 C4 -179.8(2) . . . . ?
C6 C5 C4 C3 1.0(3) . . . . ?
C6A C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 179.6(2) . . . . ?
C5 C4 C3 C2 -0.3(3) . . . . ?
