#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:34:55 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572759.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_1572759
loop_
_publ_author_name
'Anju, Balakrishnan S.'
'Nair, Neeraja R.'
'Rajput, Janavi'
'Bertke, Jeffery A.'
'Mondal, Bhaskar'
'Kundu, Subrata'
_publ_section_title
;
 Role of ancillary ligands in S-nitrosothiol and NO generation from
 nitrite-thiol interactions at mononuclear zinc(ii) sites.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              18000
_journal_page_last               18007
_journal_paper_doi               10.1039/d4sc04853a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C30 H30 N7 O2 Zn, Cl O4'
_chemical_formula_sum            'C30 H30 Cl N7 O6 Zn'
_chemical_formula_weight         685.43
_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
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-16 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.897(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.739(3)
_cell_length_b                   8.1896(12)
_cell_length_c                   23.969(4)
_cell_measurement_reflns_used    5977
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.55
_cell_volume                     3595.2(10)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2018-3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX DUO/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57867
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         2.294
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     844
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0807P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4756
_reflns_number_total             8940
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04853a2.cif
_cod_data_source_block           abs1097_sq
_cod_depositor_comments
'Adding full bibliography for 1572750--1572760.cif.'
_cod_original_cell_volume        3595.1(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572759
_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   0.917
_shelx_estimated_absorpt_t_max   0.962
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 0.71283(2) 0.46930(5) 0.46793(2) 0.04274(16) Uani 1 1 d . . . . .
N1 N 0.79541(17) 0.5830(4) 0.53723(13) 0.0479(8) Uani 1 1 d . . . . .
N2 N 0.85819(17) 0.5003(4) 0.56675(14) 0.0459(7) Uani 1 1 d . . . . .
N3 N 0.80328(16) 0.3117(3) 0.45323(13) 0.0407(7) Uani 1 1 d . . . . .
N4 N 0.70455(16) 0.6368(3) 0.40134(13) 0.0444(7) Uani 1 1 d . . . . .
N5 N 0.63862(17) 0.7077(4) 0.37221(13) 0.0448(7) Uani 1 1 d . . . . .
N6 N 0.61611(16) 0.5900(4) 0.48150(13) 0.0443(7) Uani 1 1 d . . . . .
N7 N 0.64666(19) 0.1869(4) 0.46268(19) 0.0597(9) Uani 1 1 d . . . . .
O1 O 0.63732(15) 0.2735(3) 0.41793(13) 0.0606(7) Uani 1 1 d . . . . .
O2 O 0.69116(16) 0.2492(3) 0.51020(14) 0.0594(7) Uani 1 1 d . . . . .
C1 C 0.8110(3) 0.7405(5) 0.55009(18) 0.0558(10) Uani 1 1 d . . . . .
C2 C 0.8830(3) 0.7567(5) 0.58715(19) 0.0659(12) Uani 1 1 d . . . . .
H2 H 0.907858 0.855804 0.602837 0.079 Uiso 1 1 calc R U . . .
C3 C 0.9123(2) 0.6026(6) 0.59718(18) 0.0589(11) Uani 1 1 d . . . . .
C4 C 0.7553(3) 0.8712(5) 0.5261(2) 0.0708(13) Uani 1 1 d . . . . .
H4A H 0.754006 0.939033 0.559377 0.106 Uiso 1 1 calc R U . . .
H4B H 0.707261 0.821635 0.505358 0.106 Uiso 1 1 calc R U . . .
H4C H 0.768043 0.939154 0.497788 0.106 Uiso 1 1 calc R U . . .
C5 C 0.9875(3) 0.5449(6) 0.6333(2) 0.0876(16) Uani 1 1 d . . . . .
H5A H 1.017687 0.637888 0.653948 0.131 Uiso 1 1 calc R U . . .
H5B H 1.008757 0.493578 0.606707 0.131 Uiso 1 1 calc R U . . .
H5C H 0.985434 0.465100 0.663150 0.131 Uiso 1 1 calc R U . . .
C6 C 0.8592(2) 0.3253(5) 0.56141(16) 0.0480(9) Uani 1 1 d . . . . .
H6A H 0.815287 0.278879 0.566122 0.058 Uiso 1 1 calc R U . . .
H6B H 0.902718 0.281007 0.594000 0.058 Uiso 1 1 calc R U . . .
C7 C 0.8606(2) 0.2746(4) 0.50182(18) 0.0462(9) Uani 1 1 d . . . . .
C8 C 0.9207(2) 0.1915(5) 0.4992(2) 0.0651(12) Uani 1 1 d . . . . .
H8 H 0.960549 0.165078 0.535113 0.078 Uiso 1 1 calc R U . . .
C9 C 0.9223(2) 0.1482(6) 0.4448(2) 0.0706(13) Uani 1 1 d . . . . .
H9 H 0.963637 0.093924 0.442384 0.085 Uiso 1 1 calc R U . . .
C10 C 0.8603(3) 0.1408(6) 0.3355(2) 0.0745(13) Uani 1 1 d . . . . .
H10 H 0.900053 0.082656 0.331734 0.089 Uiso 1 1 calc R U . . .
C11 C 0.8035(3) 0.1797(5) 0.2862(2) 0.0733(13) Uani 1 1 d . . . . .
H11 H 0.803494 0.152272 0.247738 0.088 Uiso 1 1 calc R U . . .
C12 C 0.7433(3) 0.2613(5) 0.29115(19) 0.0651(12) Uani 1 1 d . . . . .
H12 H 0.702534 0.287976 0.255869 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7430(2) 0.3022(4) 0.34567(17) 0.0506(9) Uani 1 1 d . . . . .
H13 H 0.701550 0.355547 0.348318 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8027(2) 0.2673(4) 0.39812(17) 0.0438(8) Uani 1 1 d . . . . .
C15 C 0.8628(2) 0.1842(5) 0.3931(2) 0.0553(10) Uani 1 1 d . . . . .
C16 C 0.7528(2) 0.7322(4) 0.38981(17) 0.0479(9) Uani 1 1 d . . . . .
C17 C 0.7172(3) 0.8622(5) 0.35456(17) 0.0564(10) Uani 1 1 d . . . . .
H17 H 0.739201 0.947465 0.340368 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6443(3) 0.8460(5) 0.34368(17) 0.0564(10) Uani 1 1 d . . . . .
C19 C 0.8328(2) 0.6960(5) 0.4134(2) 0.0654(12) Uani 1 1 d . . . . .
H19A H 0.859977 0.796746 0.414271 0.098 Uiso 1 1 calc R U . . .
H19B H 0.843128 0.616102 0.387129 0.098 Uiso 1 1 calc R U . . .
H19C H 0.847751 0.651331 0.454128 0.098 Uiso 1 1 calc R U . . .
C20 C 0.5809(3) 0.9477(6) 0.3090(2) 0.0838(16) Uani 1 1 d . . . . .
H20A H 0.597419 1.041316 0.291930 0.126 Uiso 1 1 calc R U . . .
H20B H 0.556848 0.986814 0.335595 0.126 Uiso 1 1 calc R U . . .
H20C H 0.546418 0.882647 0.276467 0.126 Uiso 1 1 calc R U . . .
C21 C 0.5736(2) 0.6312(5) 0.37467(16) 0.0471(9) Uani 1 1 d . . . . .
H21A H 0.575110 0.512785 0.366882 0.056 Uiso 1 1 calc R U . . .
H21B H 0.530132 0.677402 0.342521 0.056 Uiso 1 1 calc R U . . .
C22 C 0.56612(19) 0.6548(4) 0.43403(16) 0.0435(8) Uani 1 1 d . . . . .
C23 C 0.5063(2) 0.7439(5) 0.4368(2) 0.0573(11) Uani 1 1 d . . . . .
H23 H 0.471204 0.789910 0.401452 0.069 Uiso 1 1 calc R U . . .
C24 C 0.4997(2) 0.7628(5) 0.4902(2) 0.0606(11) Uani 1 1 d . . . . .
H24 H 0.460023 0.824145 0.492654 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5504(2) 0.6933(5) 0.54191(19) 0.0518(10) Uani 1 1 d . . . . .
C26 C 0.5450(3) 0.7035(6) 0.5993(2) 0.0682(12) Uani 1 1 d . . . . .
H26 H 0.506026 0.763175 0.603729 0.082 Uiso 1 1 calc R U . . .
C27 C 0.5945(3) 0.6294(7) 0.6473(2) 0.0747(13) Uani 1 1 d . . . . .
H27 H 0.589793 0.635495 0.685282 0.090 Uiso 1 1 calc R U . . .
C28 C 0.6528(3) 0.5432(6) 0.6416(2) 0.0761(14) Uani 1 1 d . . . . .
H28 H 0.687824 0.492835 0.675973 0.091 Uiso 1 1 calc R U . . .
C29 C 0.6600(2) 0.5308(6) 0.58787(18) 0.0624(11) Uani 1 1 d . . . . .
H29 H 0.699803 0.471097 0.584941 0.075 Uiso 1 1 calc R U . . .
C30 C 0.6094(2) 0.6051(5) 0.53618(16) 0.0451(9) Uani 1 1 d . . . . .
Cl1 Cl 0.5035(2) 0.4102(5) 0.2164(2) 0.0547(9) Uani 0.631(3) 1 d D U P A 1
O3 O 0.5794(3) 0.3964(10) 0.2546(3) 0.0964(18) Uani 0.631(3) 1 d D U P A 1
O4 O 0.4637(4) 0.2776(8) 0.2276(3) 0.097(2) Uani 0.631(3) 1 d D U P A 1
O5 O 0.4747(4) 0.5604(8) 0.2279(3) 0.105(2) Uani 0.631(3) 1 d D U P A 1
O6 O 0.4955(3) 0.4048(9) 0.1542(2) 0.0644(18) Uani 0.631(3) 1 d D U P A 1
Cl1' Cl 0.4995(8) 0.4065(16) 0.2141(7) 0.075(3) Uani 0.212(3) 1 d D U P B 2
O3' O 0.5216(10) 0.354(2) 0.1659(7) 0.075(4) Uani 0.212(3) 1 d D U P B 2
O4' O 0.5417(11) 0.315(2) 0.2654(7) 0.098(4) Uani 0.212(3) 1 d D U P B 2
O5' O 0.5134(9) 0.5756(16) 0.2258(8) 0.058(3) Uani 0.212(3) 1 d D U P B 2
O6' O 0.4234(7) 0.375(2) 0.1991(8) 0.096(4) Uani 0.212(3) 1 d D U P B 2
Cl1" Cl 0.5173(8) 0.3895(18) 0.2188(7) 0.076(3) Uani 0.157(3) 1 d D U P C 3
O3" O 0.5773(9) 0.290(2) 0.2179(10) 0.084(4) Uani 0.157(3) 1 d D U P C 3
O4" O 0.4866(14) 0.301(3) 0.2547(10) 0.083(4) Uani 0.157(3) 1 d D U P C 3
O5" O 0.5471(13) 0.539(2) 0.2476(9) 0.074(4) Uani 0.157(3) 1 d D U P C 3
O6" O 0.4686(11) 0.415(3) 0.1582(8) 0.074(5) Uani 0.157(3) 1 d D U P C 3
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'
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 0.0060 '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
N4 Zn1 N1 97.66(12) . . ?
N4 Zn1 O2 158.94(12) . . ?
N1 Zn1 O2 103.37(12) . . ?
N4 Zn1 O1 102.69(12) . . ?
N1 Zn1 O1 158.86(12) . . ?
O2 Zn1 O1 56.29(11) . . ?
N4 Zn1 N6 89.61(11) . . ?
N1 Zn1 N6 98.14(11) . . ?
O2 Zn1 N6 88.41(10) . . ?
O1 Zn1 N6 87.75(10) . . ?
N4 Zn1 N3 95.45(11) . . ?
N1 Zn1 N3 87.25(11) . . ?
O2 Zn1 N3 84.67(10) . . ?
O1 Zn1 N3 85.19(10) . . ?
N6 Zn1 N3 172.07(11) . . ?
C1 N1 N2 106.0(3) . . ?
C1 N1 Zn1 131.8(3) . . ?
N2 N1 Zn1 119.2(2) . . ?
C3 N2 N1 111.0(3) . . ?
C3 N2 C6 129.6(3) . . ?
N1 N2 C6 119.4(3) . . ?
C7 N3 C14 119.1(3) . . ?
C7 N3 Zn1 116.5(2) . . ?
C14 N3 Zn1 124.2(2) . . ?
C16 N4 N5 105.3(3) . . ?
C16 N4 Zn1 133.7(3) . . ?
N5 N4 Zn1 117.8(2) . . ?
C18 N5 N4 112.1(3) . . ?
C18 N5 C21 128.7(3) . . ?
N4 N5 C21 119.2(3) . . ?
C22 N6 C30 118.9(3) . . ?
C22 N6 Zn1 116.9(2) . . ?
C30 N6 Zn1 124.1(2) . . ?
O1 N7 O2 112.3(3) . . ?
N7 O1 Zn1 95.3(2) . . ?
N7 O2 Zn1 96.1(2) . . ?
N1 C1 C2 109.7(4) . . ?
N1 C1 C4 122.2(4) . . ?
C2 C1 C4 128.1(4) . . ?
C3 C2 C1 106.9(4) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
N2 C3 C2 106.4(4) . . ?
N2 C3 C5 122.5(4) . . ?
C2 C3 C5 131.1(4) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 111.5(3) . . ?
N2 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 C8 122.5(4) . . ?
N3 C7 C6 117.5(3) . . ?
C8 C7 C6 120.0(4) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C15 119.1(4) . . ?
C8 C9 H9 120.4 . . ?
C15 C9 H9 120.4 . . ?
C11 C10 C15 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C15 C10 H10 119.4 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
N3 C14 C13 121.1(3) . . ?
N3 C14 C15 120.4(4) . . ?
C13 C14 C15 118.4(4) . . ?
C9 C15 C10 122.1(4) . . ?
C9 C15 C14 119.0(4) . . ?
C10 C15 C14 118.8(4) . . ?
N4 C16 C17 109.8(4) . . ?
N4 C16 C19 122.6(3) . . ?
C17 C16 C19 127.6(4) . . ?
C18 C17 C16 107.6(4) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
N5 C18 C17 105.3(3) . . ?
N5 C18 C20 123.1(4) . . ?
C17 C18 C20 131.5(4) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 112.7(3) . . ?
N5 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N5 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N6 C22 C23 122.8(3) . . ?
N6 C22 C21 117.7(3) . . ?
C23 C22 C21 119.5(3) . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C30 117.7(4) . . ?
C24 C25 C26 123.3(4) . . ?
C30 C25 C26 119.0(4) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
N6 C30 C29 120.8(3) . . ?
N6 C30 C25 120.9(3) . . ?
C29 C30 C25 118.3(4) . . ?
O5 Cl1 O4 109.6(5) . . ?
O5 Cl1 O3 109.9(5) . . ?
O4 Cl1 O3 109.7(5) . . ?
O5 Cl1 O6 109.2(4) . . ?
O4 Cl1 O6 108.5(5) . . ?
O3 Cl1 O6 110.0(4) . . ?
O4' Cl1' O5' 109.7(11) . . ?
O4' Cl1' O6' 110.2(12) . . ?
O5' Cl1' O6' 109.3(10) . . ?
O4' Cl1' O3' 106.4(10) . . ?
O5' Cl1' O3' 110.8(11) . . ?
O6' Cl1' O3' 110.4(11) . . ?
O4" Cl1" O5" 109.8(11) . . ?
O4" Cl1" O6" 114.3(12) . . ?
O5" Cl1" O6" 111.7(11) . . ?
O4" Cl1" O3" 105.0(11) . . ?
O5" Cl1" O3" 107.6(11) . . ?
O6" Cl1" O3" 108.1(12) . . ?
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 N4 2.064(3) . ?
Zn1 N1 2.065(3) . ?
Zn1 O2 2.186(3) . ?
Zn1 O1 2.213(3) . ?
Zn1 N6 2.278(3) . ?
Zn1 N3 2.334(3) . ?
N1 C1 1.334(5) . ?
N1 N2 1.357(4) . ?
N2 C3 1.340(5) . ?
N2 C6 1.439(5) . ?
N3 C7 1.321(4) . ?
N3 C14 1.366(4) . ?
N4 C16 1.338(5) . ?
N4 N5 1.357(4) . ?
N5 C18 1.349(5) . ?
N5 C21 1.449(5) . ?
N6 C22 1.309(4) . ?
N6 C30 1.371(4) . ?
N7 O1 1.241(4) . ?
N7 O2 1.258(4) . ?
C1 C2 1.374(6) . ?
C1 C4 1.488(6) . ?
C2 C3 1.371(6) . ?
C2 H2 0.9500 . ?
C3 C5 1.489(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.498(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.390(5) . ?
C8 C9 1.362(6) . ?
C8 H8 0.9500 . ?
C9 C15 1.384(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.328(6) . ?
C10 C15 1.409(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.351(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(5) . ?
C16 C17 1.377(5) . ?
C16 C19 1.495(5) . ?
C17 C18 1.370(6) . ?
C17 H17 0.9500 . ?
C18 C20 1.474(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.497(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.411(5) . ?
C23 C24 1.342(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(6) . ?
C24 H24 0.9500 . ?
C25 C30 1.419(5) . ?
C25 C26 1.421(6) . ?
C26 C27 1.345(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.351(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.407(5) . ?
C29 H29 0.9500 . ?
Cl1 O5 1.423(6) . ?
Cl1 O4 1.424(6) . ?
Cl1 O3 1.440(6) . ?
Cl1 O6 1.441(6) . ?
Cl1' O4' 1.417(9) . ?
Cl1' O5' 1.420(9) . ?
Cl1' O6' 1.431(10) . ?
Cl1' O3' 1.442(10) . ?
Cl1" O4" 1.420(9) . ?
Cl1" O5" 1.422(9) . ?
Cl1" O6" 1.427(9) . ?
Cl1" O3" 1.445(10) . ?
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 N2 C3 -0.5(4) . . . . ?
Zn1 N1 N2 C3 162.0(3) . . . . ?
C1 N1 N2 C6 -179.6(3) . . . . ?
Zn1 N1 N2 C6 -17.1(4) . . . . ?
C16 N4 N5 C18 -1.1(4) . . . . ?
Zn1 N4 N5 C18 161.4(2) . . . . ?
C16 N4 N5 C21 178.7(3) . . . . ?
Zn1 N4 N5 C21 -18.9(4) . . . . ?
O2 N7 O1 Zn1 -0.2(3) . . . . ?
O1 N7 O2 Zn1 0.2(3) . . . . ?
N2 N1 C1 C2 0.3(4) . . . . ?
Zn1 N1 C1 C2 -159.1(3) . . . . ?
N2 N1 C1 C4 -179.6(4) . . . . ?
Zn1 N1 C1 C4 21.1(6) . . . . ?
N1 C1 C2 C3 0.0(5) . . . . ?
C4 C1 C2 C3 179.8(4) . . . . ?
N1 N2 C3 C2 0.4(5) . . . . ?
C6 N2 C3 C2 179.5(4) . . . . ?
N1 N2 C3 C5 -179.6(4) . . . . ?
C6 N2 C3 C5 -0.6(7) . . . . ?
C1 C2 C3 N2 -0.2(5) . . . . ?
C1 C2 C3 C5 179.8(5) . . . . ?
C3 N2 C6 C7 -103.2(4) . . . . ?
N1 N2 C6 C7 75.7(4) . . . . ?
C14 N3 C7 C8 -0.1(5) . . . . ?
Zn1 N3 C7 C8 -175.4(3) . . . . ?
C14 N3 C7 C6 -179.9(3) . . . . ?
Zn1 N3 C7 C6 4.8(4) . . . . ?
N2 C6 C7 N3 -64.5(4) . . . . ?
N2 C6 C7 C8 115.6(4) . . . . ?
N3 C7 C8 C9 1.2(6) . . . . ?
C6 C7 C8 C9 -178.9(4) . . . . ?
C7 C8 C9 C15 -1.7(7) . . . . ?
C15 C10 C11 C12 -1.9(7) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C7 N3 C14 C13 179.3(3) . . . . ?
Zn1 N3 C14 C13 -5.8(5) . . . . ?
C7 N3 C14 C15 -0.6(5) . . . . ?
Zn1 N3 C14 C15 174.3(3) . . . . ?
C12 C13 C14 N3 178.5(3) . . . . ?
C12 C13 C14 C15 -1.6(6) . . . . ?
C8 C9 C15 C10 -179.1(4) . . . . ?
C8 C9 C15 C14 1.0(6) . . . . ?
C11 C10 C15 C9 -178.5(4) . . . . ?
C11 C10 C15 C14 1.4(7) . . . . ?
N3 C14 C15 C9 0.1(6) . . . . ?
C13 C14 C15 C9 -179.8(4) . . . . ?
N3 C14 C15 C10 -179.8(4) . . . . ?
C13 C14 C15 C10 0.3(6) . . . . ?
N5 N4 C16 C17 0.8(4) . . . . ?
Zn1 N4 C16 C17 -157.6(3) . . . . ?
N5 N4 C16 C19 -179.4(3) . . . . ?
Zn1 N4 C16 C19 22.3(6) . . . . ?
N4 C16 C17 C18 -0.3(5) . . . . ?
C19 C16 C17 C18 179.9(4) . . . . ?
N4 N5 C18 C17 0.9(4) . . . . ?
C21 N5 C18 C17 -178.8(3) . . . . ?
N4 N5 C18 C20 -179.5(4) . . . . ?
C21 N5 C18 C20 0.8(6) . . . . ?
C16 C17 C18 N5 -0.4(4) . . . . ?
C16 C17 C18 C20 -179.9(4) . . . . ?
C18 N5 C21 C22 -105.2(4) . . . . ?
N4 N5 C21 C22 75.2(4) . . . . ?
C30 N6 C22 C23 1.8(6) . . . . ?
Zn1 N6 C22 C23 -175.1(3) . . . . ?
C30 N6 C22 C21 -177.9(3) . . . . ?
Zn1 N6 C22 C21 5.2(4) . . . . ?
N5 C21 C22 N6 -63.8(4) . . . . ?
N5 C21 C22 C23 116.5(4) . . . . ?
N6 C22 C23 C24 -0.4(6) . . . . ?
C21 C22 C23 C24 179.3(4) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
C23 C24 C25 C30 1.0(6) . . . . ?
C23 C24 C25 C26 -177.5(4) . . . . ?
C24 C25 C26 C27 177.9(4) . . . . ?
C30 C25 C26 C27 -0.7(6) . . . . ?
C25 C26 C27 C28 1.1(7) . . . . ?
C26 C27 C28 C29 -1.0(8) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C22 N6 C30 C29 177.0(4) . . . . ?
Zn1 N6 C30 C29 -6.3(5) . . . . ?
C22 N6 C30 C25 -1.7(5) . . . . ?
Zn1 N6 C30 C25 174.9(3) . . . . ?
C28 C29 C30 N6 -178.9(4) . . . . ?
C28 C29 C30 C25 -0.1(6) . . . . ?
C24 C25 C30 N6 0.3(6) . . . . ?
C26 C25 C30 N6 179.0(4) . . . . ?
C24 C25 C30 C29 -178.4(4) . . . . ?
C26 C25 C30 C29 0.2(6) . . . . ?
