#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/01/7060138.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_7060138
loop_
_publ_author_name
'Kumar, Yogesh'
'Singh, Vishwa Deepak'
'Dwivedi, Bhupendra Kumar'
'Singh, Nikhil Kumar'
'Pandey, Daya Shankar'
_publ_section_title
;
 Solid state emissive azo-Schiff base ligands and their Zn(ii) complexes:
 acidochromism and photoswitching behaviour
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              199
_journal_page_last               207
_journal_paper_doi               10.1039/D0NJ03401K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C52 H40 N6 O2 S2 Zn'
_chemical_formula_sum            'C52 H40 N6 O2 S2 Zn'
_chemical_formula_weight         910.39
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                109.261(6)
_cell_angle_beta                 107.479(5)
_cell_angle_gamma                91.516(6)
_cell_formula_units_Z            2
_cell_length_a                   10.8345(18)
_cell_length_b                   14.111(2)
_cell_length_c                   16.085(3)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.34
_cell_volume                     2192.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37279
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         1.419
_exptl_absorpt_coefficient_mu    0.705
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         10853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8077
_reflns_number_total             10853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03401k2.cif
_cod_data_source_block           C2
_cod_depositor_comments
'Adding full bibliography for 7060137--7060138.cif.'
_cod_database_code               7060138
_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.
;
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
C1 C 1.3924(3) 0.7572(2) 1.33791(19) 0.0292(6) Uani 1 1 d . . . . .
H1 H 1.341863 0.720430 1.357475 0.035 Uiso 1 1 calc R U . . .
C2 C 1.4494(3) 0.8566(2) 1.3939(2) 0.0357(7) Uani 1 1 d . . . . .
H2 H 1.435734 0.886230 1.450772 0.043 Uiso 1 1 calc R U . . .
C3 C 1.5256(3) 0.9113(2) 1.3662(2) 0.0341(7) Uani 1 1 d . . . . .
H3 H 1.564392 0.977097 1.404432 0.041 Uiso 1 1 calc R U . . .
C4 C 1.5442(3) 0.8678(2) 1.2809(2) 0.0317(6) Uani 1 1 d . . . . .
H4 H 1.595390 0.904587 1.261817 0.038 Uiso 1 1 calc R U . . .
C5 C 1.4871(3) 0.7700(2) 1.22418(18) 0.0262(6) Uani 1 1 d . . . . .
H5 H 1.498925 0.741599 1.166581 0.031 Uiso 1 1 calc R U . . .
C6 C 1.4119(2) 0.7138(2) 1.25275(18) 0.0229(5) Uani 1 1 d . . . . .
S1 S 1.33186(6) 0.59050(6) 1.17811(6) 0.03371(19) Uani 1 1 d . . . . .
C8 C 1.4668(2) 0.52430(19) 1.16625(17) 0.0195(5) Uani 1 1 d . . . . .
C9 C 1.5857(2) 0.5467(2) 1.23910(18) 0.0227(5) Uani 1 1 d . . . . .
H9 H 1.595486 0.597324 1.295988 0.027 Uiso 1 1 calc R U . . .
C10 C 1.6882(2) 0.49431(19) 1.22706(18) 0.0218(5) Uani 1 1 d . . . . .
H10 H 1.767528 0.510911 1.275297 0.026 Uiso 1 1 calc R U . . .
C11 C 1.6737(2) 0.4169(2) 1.14339(18) 0.0238(5) Uani 1 1 d . . . . .
H11 H 1.743192 0.381648 1.135610 0.029 Uiso 1 1 calc R U . . .
C12 C 1.5559(3) 0.3923(2) 1.07158(18) 0.0241(6) Uani 1 1 d . . . . .
H12 H 1.545792 0.339494 1.015921 0.029 Uiso 1 1 calc R U . . .
N1 N 1.3298(2) 0.43092(16) 1.01040(14) 0.0219(5) Uani 1 1 d . . . . .
C13 C 1.4519(2) 0.44616(19) 1.08211(17) 0.0200(5) Uani 1 1 d . . . . .
C16 C 1.2029(2) 0.35224(19) 0.86158(17) 0.0197(5) Uani 1 1 d . . . . .
N2 N 1.3204(2) 0.36069(16) 0.93453(14) 0.0212(5) Uani 1 1 d . . . . .
C17 C 1.1057(2) 0.4163(2) 0.86916(18) 0.0217(5) Uani 1 1 d . . . . .
H17 H 1.113172 0.465286 0.926428 0.026 Uiso 1 1 calc R U . . .
C18 C 1.0006(2) 0.4065(2) 0.79243(18) 0.0226(5) Uani 1 1 d . . . . .
H18 H 0.936772 0.448531 0.799150 0.027 Uiso 1 1 calc R U . . .
C19 C 0.9855(2) 0.33463(19) 0.70310(17) 0.0199(5) Uani 1 1 d . . . . .
C20 C 1.0845(2) 0.26951(19) 0.69546(17) 0.0191(5) Uani 1 1 d . . . . .
C21 C 1.1901(2) 0.28086(19) 0.77651(17) 0.0198(5) Uani 1 1 d . . . . .
H21 H 1.253530 0.238128 0.771995 0.024 Uiso 1 1 calc R U . . .
C22 C 1.0871(2) 0.19413(18) 0.61205(17) 0.0189(5) Uani 1 1 d . . . . .
H22 H 1.157016 0.157140 0.617943 0.023 Uiso 1 1 calc R U . . .
N3 N 1.00369(19) 0.17023(16) 0.52806(14) 0.0194(4) Uani 1 1 d . . . . .
O1 O 0.88434(17) 0.33125(14) 0.63297(12) 0.0250(4) Uani 1 1 d . . . . .
Zn1 Zn 0.85110(3) 0.24564(2) 0.50580(2) 0.02149(11) Uani 1 1 d . . . . .
C26 C 1.0282(2) 0.09747(19) 0.45174(17) 0.0200(5) Uani 1 1 d . . . . .
C27 C 1.1532(3) 0.0788(2) 0.44960(19) 0.0277(6) Uani 1 1 d . . . . .
H27 H 1.225904 0.115013 0.500330 0.033 Uiso 1 1 calc R U . . .
C28 C 1.1695(3) 0.0074(2) 0.3731(2) 0.0306(6) Uani 1 1 d . . . . .
H28 H 1.253592 -0.004917 0.373553 0.037 Uiso 1 1 calc R U . . .
C29 C 1.0636(3) -0.0471(2) 0.29472(18) 0.0268(6) Uani 1 1 d . . . . .
C30 C 0.9404(3) -0.0269(2) 0.29676(18) 0.0252(6) Uani 1 1 d . . . . .
H30 H 0.868200 -0.062015 0.245174 0.030 Uiso 1 1 calc R U . . .
C31 C 0.9212(3) 0.04411(19) 0.37316(18) 0.0225(5) Uani 1 1 d . . . . .
H31 H 0.836960 0.056388 0.372313 0.027 Uiso 1 1 calc R U . . .
O2 O 0.67324(18) 0.18114(15) 0.44910(13) 0.0293(5) Uani 1 1 d . . . . .
C34 C 0.5842(2) 0.2058(2) 0.38731(18) 0.0240(6) Uani 1 1 d . . . . .
C35 C 0.4523(3) 0.1695(3) 0.3675(2) 0.0373(8) Uani 1 1 d . . . . .
H35 H 0.432660 0.130738 0.399906 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3517(3) 0.1890(2) 0.3025(2) 0.0359(7) Uani 1 1 d . . . . .
H36 H 0.266149 0.162475 0.290718 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3781(2) 0.2493(2) 0.25348(18) 0.0250(6) Uani 1 1 d . . . . .
C38 C 0.5049(2) 0.28806(19) 0.27282(18) 0.0218(5) Uani 1 1 d . . . . .
H38 H 0.522224 0.328867 0.241433 0.026 Uiso 1 1 calc R U . . .
C39 C 0.6106(2) 0.26807(19) 0.33910(17) 0.0191(5) Uani 1 1 d . . . . .
C40 C 0.7386(2) 0.31261(19) 0.35176(17) 0.0202(5) Uani 1 1 d . . . . .
H40 H 0.742958 0.347761 0.312719 0.024 Uiso 1 1 calc R U . . .
N4 N 0.84896(19) 0.30981(16) 0.41110(14) 0.0188(4) Uani 1 1 d . . . . .
C42 C 0.9676(2) 0.35477(19) 0.40934(18) 0.0197(5) Uani 1 1 d . . . . .
C43 C 0.9832(2) 0.3625(2) 0.32889(18) 0.0238(6) Uani 1 1 d . . . . .
H43 H 0.915562 0.335444 0.272392 0.029 Uiso 1 1 calc R U . . .
C44 C 1.0994(3) 0.4104(2) 0.33281(19) 0.0274(6) Uani 1 1 d . . . . .
H44 H 1.107769 0.416602 0.278891 0.033 Uiso 1 1 calc R U . . .
C45 C 1.2037(2) 0.4494(2) 0.4158(2) 0.0260(6) Uani 1 1 d . . . . .
C46 C 1.1890(2) 0.4378(2) 0.49471(19) 0.0256(6) Uani 1 1 d . . . . .
H46 H 1.258772 0.461026 0.550236 0.031 Uiso 1 1 calc R U . . .
C47 C 1.0724(2) 0.3923(2) 0.49268(18) 0.0236(5) Uani 1 1 d . . . . .
H47 H 1.064083 0.386836 0.546851 0.028 Uiso 1 1 calc R U . . .
N5 N 0.2784(2) 0.27254(18) 0.18516(16) 0.0251(5) Uani 1 1 d . . . . .
N6 N 0.1691(2) 0.22580(18) 0.16851(16) 0.0264(5) Uani 1 1 d . . . . .
C51 C 0.0602(2) 0.2435(2) 0.10259(18) 0.0221(5) Uani 1 1 d . . . . .
C52 C 0.0613(3) 0.3157(2) 0.06054(18) 0.0239(5) Uani 1 1 d . . . . .
H52 H 0.138351 0.356766 0.073850 0.029 Uiso 1 1 calc R U . . .
C53 C -0.0537(3) 0.3251(2) -0.00098(19) 0.0263(6) Uani 1 1 d . . . . .
H53 H -0.054104 0.372936 -0.029313 0.032 Uiso 1 1 calc R U . . .
C54 C -0.1684(3) 0.2639(2) -0.02079(19) 0.0277(6) Uani 1 1 d . . . . .
H54 H -0.245160 0.270816 -0.062533 0.033 Uiso 1 1 calc R U . . .
C55 C -0.1701(3) 0.1925(2) 0.0207(2) 0.0274(6) Uani 1 1 d . . . . .
H55 H -0.247664 0.151592 0.006868 0.033 Uiso 1 1 calc R U . . .
C56 C -0.0552(2) 0.1821(2) 0.08354(18) 0.0237(6) Uani 1 1 d . . . . .
S2 S -0.04211(7) 0.09565(7) 0.14324(7) 0.0452(2) Uani 1 1 d . . . . .
C58 C -0.2041(3) 0.0320(2) 0.1044(2) 0.0286(6) Uani 1 1 d . . . . .
C59 C -0.2925(3) 0.0724(2) 0.1489(2) 0.0371(7) Uani 1 1 d . . . . .
H59 H -0.272330 0.138187 0.192110 0.044 Uiso 1 1 calc R U . . .
C60 C -0.4091(3) 0.0163(3) 0.1297(3) 0.0465(9) Uani 1 1 d . . . . .
H60 H -0.468374 0.044011 0.159202 0.056 Uiso 1 1 calc R U . . .
C61 C -0.4385(3) -0.0828(3) 0.0656(3) 0.0474(9) Uani 1 1 d . . . . .
H61 H -0.516405 -0.122049 0.053759 0.057 Uiso 1 1 calc R U . . .
C62 C -0.3523(3) -0.1225(3) 0.0198(3) 0.0465(9) Uani 1 1 d . . . . .
H62 H -0.372990 -0.187986 -0.024088 0.056 Uiso 1 1 calc R U . . .
C63 C -0.2349(3) -0.0650(2) 0.0390(2) 0.0357(7) Uani 1 1 d . . . . .
H63 H -0.176763 -0.091617 0.007946 0.043 Uiso 1 1 calc R U . . .
C1AA C 1.0841(3) -0.1233(2) 0.2108(2) 0.0379(7) Uani 1 1 d . . . . .
H1AA H 1.097195 -0.089694 0.170451 0.057 Uiso 1 1 calc R U . . .
H1AB H 1.008622 -0.174108 0.177931 0.057 Uiso 1 1 calc R U . . .
H1AC H 1.159561 -0.154696 0.230544 0.057 Uiso 1 1 calc R U . . .
C0AA C 1.3292(3) 0.5021(2) 0.4185(2) 0.0378(7) Uani 1 1 d . . . . .
H0AA H 1.393775 0.456808 0.418658 0.057 Uiso 1 1 calc R U . . .
H0AB H 1.360290 0.561473 0.473837 0.057 Uiso 1 1 calc R U . . .
H0AC H 1.313042 0.521337 0.364611 0.057 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C6 C1 C2 119.4(3) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.7(3) . . ?
C1 C6 S1 119.6(2) . . ?
C5 C6 S1 120.6(2) . . ?
C6 S1 C8 101.56(12) . . ?
C13 C8 C9 119.3(2) . . ?
C13 C8 S1 118.61(18) . . ?
C9 C8 S1 122.1(2) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
N2 N1 C13 114.1(2) . . ?
C8 C13 C12 119.6(2) . . ?
C8 C13 N1 115.7(2) . . ?
C12 C13 N1 124.6(2) . . ?
C21 C16 C17 118.9(2) . . ?
C21 C16 N2 116.0(2) . . ?
C17 C16 N2 124.9(2) . . ?
N1 N2 C16 113.3(2) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 122.3(2) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
O1 C19 C18 118.8(2) . . ?
O1 C19 C20 123.7(2) . . ?
C18 C19 C20 117.4(2) . . ?
C21 C20 C22 116.0(2) . . ?
C21 C20 C19 118.5(2) . . ?
C22 C20 C19 125.6(2) . . ?
C16 C21 C20 122.7(2) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N3 C22 C20 128.1(2) . . ?
N3 C22 H22 115.9 . . ?
C20 C22 H22 115.9 . . ?
C22 N3 C26 119.9(2) . . ?
C22 N3 Zn1 119.83(18) . . ?
C26 N3 Zn1 120.04(15) . . ?
C19 O1 Zn1 125.42(17) . . ?
O1 Zn1 O2 111.19(9) . . ?
O1 Zn1 N3 97.20(8) . . ?
O2 Zn1 N3 123.48(8) . . ?
O1 Zn1 N4 118.94(8) . . ?
O2 Zn1 N4 96.22(8) . . ?
N3 Zn1 N4 111.52(9) . . ?
C27 C26 C31 118.4(3) . . ?
C27 C26 N3 123.6(2) . . ?
C31 C26 N3 118.0(2) . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 121.8(3) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 117.4(3) . . ?
C30 C29 C1AA 121.7(3) . . ?
C28 C29 C1AA 120.8(3) . . ?
C29 C30 C31 122.0(3) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C26 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C34 O2 Zn1 124.20(17) . . ?
O2 C34 C35 118.0(2) . . ?
O2 C34 C39 124.7(2) . . ?
C35 C34 C39 117.3(2) . . ?
C36 C35 C34 122.7(3) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 N5 118.3(2) . . ?
C36 C37 N5 122.9(2) . . ?
C37 C38 C39 122.2(2) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 119.0(2) . . ?
C38 C39 C40 116.4(2) . . ?
C34 C39 C40 124.7(2) . . ?
N4 C40 C39 127.9(2) . . ?
N4 C40 H40 116.1 . . ?
C39 C40 H40 116.1 . . ?
C40 N4 C42 119.3(2) . . ?
C40 N4 Zn1 119.86(17) . . ?
C42 N4 Zn1 120.84(15) . . ?
C43 C42 C47 118.9(2) . . ?
C43 C42 N4 123.1(2) . . ?
C47 C42 N4 118.0(2) . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 118.0(2) . . ?
C46 C45 C0AA 121.6(2) . . ?
C44 C45 C0AA 120.4(3) . . ?
C45 C46 C47 121.4(2) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C42 120.1(3) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
N6 N5 C37 111.8(2) . . ?
N5 N6 C51 117.6(2) . . ?
C56 C51 C52 120.8(2) . . ?
C56 C51 N6 113.2(2) . . ?
C52 C51 N6 126.0(2) . . ?
C53 C52 C51 119.1(2) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C52 C53 C54 120.4(2) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 120.8(2) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 119.7(2) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 119.2(2) . . ?
C51 C56 S2 115.78(19) . . ?
C55 C56 S2 125.0(2) . . ?
C56 S2 C58 103.97(12) . . ?
C63 C58 C59 119.8(3) . . ?
C63 C58 S2 119.0(2) . . ?
C59 C58 S2 120.5(2) . . ?
C60 C59 C58 120.5(3) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 119.6(3) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 C62 119.9(3) . . ?
C58 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C29 C1AA H1AA 109.5 . . ?
C29 C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
C29 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C45 C0AA H0AA 109.5 . . ?
C45 C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
C45 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 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
C1 C6 1.386(4) . ?
C1 C2 1.395(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C6 S1 1.772(3) . ?
S1 C8 1.780(3) . ?
C8 C13 1.396(4) . ?
C8 C9 1.400(3) . ?
C9 C10 1.377(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(4) . ?
C12 H12 0.9300 . ?
N1 N2 1.266(3) . ?
N1 C13 1.425(3) . ?
C16 C21 1.369(4) . ?
C16 C17 1.412(4) . ?
C16 N2 1.419(3) . ?
C17 C18 1.369(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.418(4) . ?
C18 H18 0.9300 . ?
C19 O1 1.302(3) . ?
C19 C20 1.437(3) . ?
C20 C21 1.411(3) . ?
C20 C22 1.420(4) . ?
C21 H21 0.9300 . ?
C22 N3 1.306(3) . ?
C22 H22 0.9300 . ?
N3 C26 1.418(3) . ?
N3 Zn1 1.996(2) . ?
O1 Zn1 1.9176(19) . ?
Zn1 O2 1.9176(19) . ?
Zn1 N4 2.008(2) . ?
C26 C27 1.394(4) . ?
C26 C31 1.398(3) . ?
C27 C28 1.372(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(4) . ?
C29 C1AA 1.504(4) . ?
C30 C31 1.382(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
O2 C34 1.308(3) . ?
C34 C35 1.410(4) . ?
C34 C39 1.423(3) . ?
C35 C36 1.369(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.412(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.369(4) . ?
C37 N5 1.423(3) . ?
C38 C39 1.418(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.435(3) . ?
C40 N4 1.298(3) . ?
C40 H40 0.9300 . ?
N4 C42 1.431(3) . ?
C42 C43 1.392(4) . ?
C42 C47 1.397(3) . ?
C43 C44 1.388(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(4) . ?
C45 C0AA 1.514(4) . ?
C46 C47 1.388(4) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
N5 N6 1.249(3) . ?
N6 C51 1.420(3) . ?
C51 C56 1.395(4) . ?
C51 C52 1.398(4) . ?
C52 C53 1.380(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.384(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.383(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.395(3) . ?
C55 H55 0.9300 . ?
C56 S2 1.769(3) . ?
S2 C58 1.779(3) . ?
C58 C63 1.380(4) . ?
C58 C59 1.389(4) . ?
C59 C60 1.366(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.396(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.378(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.385(4) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350005
