#------------------------------------------------------------------------------
#$Date: 2025-07-04 03:46:43 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300318 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/38/7063876.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_7063876
loop_
_publ_author_name
'Das, Bhriguram'
'Giri, Prabhat Kumar'
'Barman, Milan K.'
'Upadhyay, Priyanka'
'Pakrashy, Sourav'
'Dolai, Malay'
_publ_section_title
;
 Quinoline based bio-compatible fluorophore employing dual sensor for
 Mg(II) and Zn(II): insights from single crystal structures,
 spectroscopic, DFT and cell imaging studies
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ01265A
_journal_year                    2025
_chemical_formula_moiety         'C32 H30 N10 O2 Zn, 2(Cl O4), C H4 O, O'
_chemical_formula_sum            'C33 H34 Cl2 N10 O12 Zn'
_chemical_formula_weight         898.99
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-02-11 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.351(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1710(17)
_cell_length_b                   17.084(2)
_cell_length_c                   19.615(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.07
_cell_volume                     4045.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            147205
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1848.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.587
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.587
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.2315
_reflns_number_gt                6668
_reflns_number_total             8985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5nj01265a2.cif
_cod_data_source_block           bhrigu-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063876
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.48560(3) 0.69853(2) 0.13110(2) 0.03906(18) Uani 1 1 d . . .
O1 O 0.3265(2) 0.73618(18) 0.13941(15) 0.0538(7) Uani 1 1 d . . .
O1S O 0.4538(7) 0.1797(4) 0.1177(3) 0.147(2) Uani 1 1 d . . .
N9 N 0.1469(3) 0.7654(2) 0.1236(2) 0.0533(9) Uani 1 1 d . . .
N1 N 0.6167(3) 0.63011(18) 0.09739(17) 0.0429(7) Uani 1 1 d . . .
N2 N 0.4823(3) 0.6064(2) 0.00482(18) 0.0486(8) Uani 1 1 d . . .
H54 H 0.4622 0.5856 -0.0347 0.058 Uiso 1 1 calc R . .
N3 N 0.4068(2) 0.64350(17) 0.03902(16) 0.0389(7) Uani 1 1 d . . .
N4 N 0.5453(3) 0.78467(19) 0.20583(16) 0.0436(7) Uani 1 1 d . . .
O2 O 0.5227(3) 0.78493(16) 0.06101(15) 0.0510(7) Uani 1 1 d . . .
N6 N 0.5857(3) 0.89043(19) 0.01147(18) 0.0490(8) Uani 1 1 d . . .
N7 N 0.5384(3) 0.7591(2) 0.27161(18) 0.0561(9) Uani 1 1 d . . .
H7 H 0.5524 0.7903 0.3061 0.067 Uiso 1 1 calc R . .
N8 N 0.4798(3) 0.63962(18) 0.22583(17) 0.0434(7) Uani 1 1 d . . .
C1 C 0.7229(3) 0.6209(3) 0.1257(2) 0.0539(10) Uani 1 1 d . . .
C2 C 0.7537(4) 0.6500(4) 0.1982(3) 0.0858(18) Uani 1 1 d . . .
H1 H 0.7510 0.7061 0.1987 0.129 Uiso 1 1 calc R . .
H3 H 0.8273 0.6328 0.2151 0.129 Uiso 1 1 calc R . .
H53 H 0.7024 0.6295 0.2270 0.129 Uiso 1 1 calc R . .
C3 C 0.7987(4) 0.5867(3) 0.0884(3) 0.0647(12) Uani 1 1 d . . .
H4 H 0.8719 0.5802 0.1078 0.078 Uiso 1 1 calc R . .
C4 C 0.7653(3) 0.5626(3) 0.0229(3) 0.0558(11) Uani 1 1 d . . .
N11 N 0.6601(3) 0.5699(2) -0.0052(2) 0.0530(9) Uani 1 1 d . . .
H11 H 0.6380 0.5544 -0.0463 0.064 Uiso 1 1 calc R . .
C6 C 0.5908(3) 0.6025(2) 0.0341(2) 0.0422(8) Uani 1 1 d . . .
C7 C 0.3074(3) 0.6486(2) 0.0088(2) 0.0453(9) Uani 1 1 d . . .
H5 H 0.2911 0.6248 -0.0340 0.054 Uiso 1 1 calc R . .
C8 C 0.2188(3) 0.6890(2) 0.0370(2) 0.0421(9) Uani 1 1 d . . .
C9 C 0.2365(3) 0.7297(2) 0.1024(2) 0.0426(8) Uani 1 1 d . . .
C10 C 0.0416(3) 0.7665(3) 0.0862(3) 0.0548(10) Uani 1 1 d . . .
C11 C 0.0246(3) 0.7309(3) 0.0225(2) 0.0534(11) Uani 1 1 d . . .
C12 C -0.0819(4) 0.7343(3) -0.0160(3) 0.0717(14) Uani 1 1 d . . .
H9 H -0.0952 0.7110 -0.0591 0.086 Uiso 1 1 calc R . .
C13 C -0.1640(4) 0.7720(4) 0.0111(5) 0.101(2) Uani 1 1 d . . .
H8 H -0.2337 0.7752 -0.0144 0.121 Uiso 1 1 calc R . .
C14 C -0.1469(5) 0.8064(4) 0.0761(5) 0.101(2) Uani 1 1 d . . .
H52 H -0.2057 0.8306 0.0936 0.121 Uiso 1 1 calc R . .
C15 C -0.0447(5) 0.8050(3) 0.1142(4) 0.0787(16) Uani 1 1 d . . .
H6 H -0.0325 0.8286 0.1572 0.094 Uiso 1 1 calc R . .
C16 C 0.1166(3) 0.6909(2) -0.0009(2) 0.0480(9) Uani 1 1 d . . .
H10 H 0.1063 0.6655 -0.0432 0.058 Uiso 1 1 calc R . .
C17 C 0.8445(4) 0.5287(3) -0.0218(3) 0.0793(17) Uani 1 1 d . . .
H13 H 0.8140 0.4813 -0.0427 0.119 Uiso 1 1 calc R . .
H14 H 0.9137 0.5173 0.0057 0.119 Uiso 1 1 calc R . .
H12 H 0.8564 0.5656 -0.0570 0.119 Uiso 1 1 calc R . .
C18 C 0.5747(3) 0.8564(2) 0.1994(2) 0.0485(9) Uani 1 1 d . . .
H20 H 0.5868 0.8871 0.2388 0.058 Uiso 1 1 calc R . .
C19 C 0.5901(3) 0.8924(2) 0.1337(2) 0.0455(9) Uani 1 1 d . . .
C20 C 0.5642(3) 0.8519(2) 0.0691(2) 0.0429(9) Uani 1 1 d . . .
C21 C 0.6314(3) 0.9652(3) 0.0119(3) 0.0541(11) Uani 1 1 d . . .
C22 C 0.6528(4) 0.9999(3) -0.0497(3) 0.0687(13) Uani 1 1 d . . .
H19 H 0.6382 0.9728 -0.0910 0.082 Uiso 1 1 calc R . .
C23 C 0.6951(5) 1.0736(4) -0.0484(4) 0.0865(19) Uani 1 1 d . . .
H18 H 0.7062 1.0977 -0.0895 0.104 Uiso 1 1 calc R . .
C24 C 0.7215(6) 1.1129(4) 0.0117(4) 0.100(2) Uani 1 1 d . . .
H17 H 0.7533 1.1623 0.0113 0.120 Uiso 1 1 calc R . .
C25 C 0.7012(5) 1.0797(3) 0.0745(4) 0.0859(18) Uani 1 1 d . . .
H16 H 0.7183 1.1071 0.1154 0.103 Uiso 1 1 calc R . .
C26 C 0.6549(4) 1.0047(3) 0.0744(3) 0.0601(12) Uani 1 1 d . . .
C27 C 0.6336(4) 0.9651(3) 0.1353(3) 0.0573(11) Uani 1 1 d . . .
H15 H 0.6501 0.9902 0.1775 0.069 Uiso 1 1 calc R . .
C28 C 0.5088(3) 0.6826(2) 0.2811(2) 0.0461(9) Uani 1 1 d . . .
C29 C 0.4485(4) 0.5648(3) 0.2358(2) 0.0538(10) Uani 1 1 d . . .
C30 C 0.4513(5) 0.5381(3) 0.3023(3) 0.0690(13) Uani 1 1 d . . .
H25 H 0.4317 0.4866 0.3103 0.083 Uiso 1 1 calc R . .
C31 C 0.4824(4) 0.5867(3) 0.3562(2) 0.0672(13) Uani 1 1 d . . .
N10 N 0.5132(3) 0.6610(3) 0.3461(2) 0.0656(11) Uani 1 1 d . . .
H10A H 0.5342 0.6923 0.3796 0.079 Uiso 1 1 calc R . .
C33 C 0.4865(7) 0.5584(4) 0.4297(3) 0.105(2) Uani 1 1 d . . .
H23 H 0.4786 0.5025 0.4300 0.157 Uiso 1 1 calc R . .
H24 H 0.4272 0.5819 0.4504 0.157 Uiso 1 1 calc R . .
H22 H 0.5561 0.5728 0.4552 0.157 Uiso 1 1 calc R . .
C34 C 0.4111(5) 0.5173(3) 0.1746(3) 0.0737(14) Uani 1 1 d . . .
H27 H 0.3361 0.5309 0.1575 0.111 Uiso 1 1 calc R . .
H28 H 0.4149 0.4628 0.1867 0.111 Uiso 1 1 calc R . .
H26 H 0.4579 0.5272 0.1397 0.111 Uiso 1 1 calc R . .
O2S O 0.1959(6) 0.8540(4) 0.2440(3) 0.148(3) Uani 1 1 d . . .
H2S H 0.1327 0.8390 0.2307 0.222 Uiso 1 1 calc R . .
C1S C 0.2406(10) 0.8086(6) 0.2988(5) 0.157(4) Uani 1 1 d . . .
H1S1 H 0.3126 0.7905 0.2909 0.235 Uiso 1 1 calc R . .
H1S2 H 0.1933 0.7645 0.3034 0.235 Uiso 1 1 calc R . .
H1S3 H 0.2470 0.8392 0.3401 0.235 Uiso 1 1 calc R . .
Cl1 Cl 0.66309(16) 0.35872(13) 0.18187(9) 0.1049(6) Uani 1 1 d . . .
O2C O 0.6666(6) 0.3655(6) 0.2496(3) 0.182(3) Uani 1 1 d . . .
O1C O 0.5590(6) 0.3400(6) 0.1474(4) 0.212(4) Uani 1 1 d . . .
O4C O 0.7527(8) 0.3276(8) 0.1620(4) 0.304(8) Uani 1 1 d . . .
O3C O 0.6605(11) 0.4260(4) 0.1520(6) 0.258(6) Uani 1 1 d . . .
Cl2 Cl 0.0941(2) 0.5403(2) 0.22795(13) 0.1416(10) Uani 1 1 d . . .
O5C O 0.0025(6) 0.5577(6) 0.2549(5) 0.224(5) Uani 1 1 d . . .
O6C O 0.1098(10) 0.5709(6) 0.1675(5) 0.237(5) Uani 1 1 d . . .
O8C O 0.1556(8) 0.4887(7) 0.2664(5) 0.238(5) Uani 1 1 d . . .
O7C O 0.0389(11) 0.4724(8) 0.1836(6) 0.250(5) Uani 1 1 d . . .
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'
Zn Zn 0.2839 1.4301 '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'
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
O1 Zn1 O2 96.60(12) . . ?
O1 Zn1 N8 86.69(12) . . ?
O2 Zn1 N8 159.75(12) . . ?
O1 Zn1 N4 88.37(12) . . ?
O2 Zn1 N4 83.26(12) . . ?
N8 Zn1 N4 76.85(12) . . ?
O1 Zn1 N1 158.99(12) . . ?
O2 Zn1 N1 87.16(12) . . ?
N8 Zn1 N1 96.92(12) . . ?
N4 Zn1 N1 112.62(13) . . ?
O1 Zn1 N3 83.13(11) . . ?
O2 Zn1 N3 82.41(11) . . ?
N8 Zn1 N3 117.84(12) . . ?
N4 Zn1 N3 162.36(12) . . ?
N1 Zn1 N3 76.88(12) . . ?
C9 O1 Zn1 133.9(3) . . ?
C9 N9 C10 124.4(4) . . ?
C6 N1 C1 116.4(3) . . ?
C6 N1 Zn1 112.6(2) . . ?
C1 N1 Zn1 130.3(3) . . ?
N3 N2 C6 119.4(3) . . ?
N3 N2 H54 120.3 . . ?
C6 N2 H54 120.3 . . ?
C7 N3 N2 117.4(3) . . ?
C7 N3 Zn1 130.8(3) . . ?
N2 N3 Zn1 111.1(2) . . ?
C18 N4 N7 116.4(3) . . ?
C18 N4 Zn1 131.5(3) . . ?
N7 N4 Zn1 111.7(2) . . ?
C20 O2 Zn1 132.4(3) . . ?
C20 N6 C21 123.8(4) . . ?
C28 N7 N4 118.5(3) . . ?
C28 N7 H7 120.7 . . ?
N4 N7 H7 120.7 . . ?
C28 N8 C29 117.2(3) . . ?
C28 N8 Zn1 114.8(3) . . ?
C29 N8 Zn1 128.0(3) . . ?
N1 C1 C3 120.1(4) . . ?
N1 C1 C2 117.3(4) . . ?
C3 C1 C2 122.6(4) . . ?
C1 C2 H1 109.5 . . ?
C1 C2 H3 109.5 . . ?
H1 C2 H3 109.5 . . ?
C1 C2 H53 109.5 . . ?
H1 C2 H53 109.5 . . ?
H3 C2 H53 109.5 . . ?
C4 C3 C1 119.4(4) . . ?
C4 C3 H4 120.3 . . ?
C1 C3 H4 120.3 . . ?
N11 C4 C3 121.1(4) . . ?
N11 C4 C17 116.8(5) . . ?
C3 C4 C17 122.2(4) . . ?
C4 N11 C6 116.4(4) . . ?
C4 N11 H11 121.8 . . ?
C6 N11 H11 121.8 . . ?
N1 C6 N11 126.6(4) . . ?
N1 C6 N2 118.3(3) . . ?
N11 C6 N2 115.1(4) . . ?
N3 C7 C8 124.1(4) . . ?
N3 C7 H5 117.9 . . ?
C8 C7 H5 117.9 . . ?
C16 C8 C7 118.3(4) . . ?
C16 C8 C9 119.5(4) . . ?
C7 C8 C9 122.2(3) . . ?
O1 C9 N9 117.7(4) . . ?
O1 C9 C8 125.6(3) . . ?
N9 C9 C8 116.8(4) . . ?
C11 C10 N9 119.4(4) . . ?
C11 C10 C15 121.8(5) . . ?
N9 C10 C15 118.8(5) . . ?
C10 C11 C12 119.0(4) . . ?
C10 C11 C16 117.8(4) . . ?
C12 C11 C16 123.2(5) . . ?
C13 C12 C11 118.8(6) . . ?
C13 C12 H9 120.6 . . ?
C11 C12 H9 120.6 . . ?
C12 C13 C14 121.9(6) . . ?
C12 C13 H8 119.0 . . ?
C14 C13 H8 119.0 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H52 119.6 . . ?
C13 C14 H52 119.6 . . ?
C14 C15 C10 117.8(6) . . ?
C14 C15 H6 121.1 . . ?
C10 C15 H6 121.1 . . ?
C8 C16 C11 122.1(4) . . ?
C8 C16 H10 119.0 . . ?
C11 C16 H10 119.0 . . ?
C4 C17 H13 109.5 . . ?
C4 C17 H14 109.5 . . ?
H13 C17 H14 109.5 . . ?
C4 C17 H12 109.5 . . ?
H13 C17 H12 109.5 . . ?
H14 C17 H12 109.5 . . ?
N4 C18 C19 123.7(4) . . ?
N4 C18 H20 118.1 . . ?
C19 C18 H20 118.1 . . ?
C27 C19 C20 120.2(4) . . ?
C27 C19 C18 117.5(4) . . ?
C20 C19 C18 122.3(3) . . ?
O2 C20 N6 117.0(4) . . ?
O2 C20 C19 126.0(3) . . ?
N6 C20 C19 117.0(3) . . ?
N6 C21 C26 119.0(4) . . ?
N6 C21 C22 120.0(5) . . ?
C26 C21 C22 120.9(4) . . ?
C23 C22 C21 119.2(6) . . ?
C23 C22 H19 120.4 . . ?
C21 C22 H19 120.4 . . ?
C24 C23 C22 121.3(6) . . ?
C24 C23 H18 119.3 . . ?
C22 C23 H18 119.3 . . ?
C23 C24 C25 120.9(5) . . ?
C23 C24 H17 119.6 . . ?
C25 C24 H17 119.6 . . ?
C26 C25 C24 118.9(6) . . ?
C26 C25 H16 120.5 . . ?
C24 C25 H16 120.5 . . ?
C21 C26 C25 118.7(5) . . ?
C21 C26 C27 118.0(4) . . ?
C25 C26 C27 123.3(5) . . ?
C19 C27 C26 122.0(5) . . ?
C19 C27 H15 119.0 . . ?
C26 C27 H15 119.0 . . ?
N8 C28 N10 127.6(4) . . ?
N8 C28 N7 117.7(3) . . ?
N10 C28 N7 114.7(4) . . ?
N8 C29 C30 118.5(4) . . ?
N8 C29 C34 117.8(4) . . ?
C30 C29 C34 123.8(4) . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H25 119.9 . . ?
C29 C30 H25 119.9 . . ?
N10 C31 C30 121.2(4) . . ?
N10 C31 C33 117.7(5) . . ?
C30 C31 C33 121.1(5) . . ?
C28 N10 C31 115.3(4) . . ?
C28 N10 H10A 122.3 . . ?
C31 N10 H10A 122.3 . . ?
C31 C33 H23 109.5 . . ?
C31 C33 H24 109.5 . . ?
H23 C33 H24 109.5 . . ?
C31 C33 H22 109.5 . . ?
H23 C33 H22 109.5 . . ?
H24 C33 H22 109.5 . . ?
C29 C34 H27 109.5 . . ?
C29 C34 H28 109.5 . . ?
H27 C34 H28 109.5 . . ?
C29 C34 H26 109.5 . . ?
H27 C34 H26 109.5 . . ?
H28 C34 H26 109.5 . . ?
C1S O2S H2S 109.5 . . ?
O2S C1S H1S1 109.5 . . ?
O2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O3C Cl1 O4C 101.5(8) . . ?
O3C Cl1 O2C 111.9(6) . . ?
O4C Cl1 O2C 114.2(5) . . ?
O3C Cl1 O1C 90.9(8) . . ?
O4C Cl1 O1C 119.9(6) . . ?
O2C Cl1 O1C 114.6(5) . . ?
O5C Cl2 O8C 111.3(6) . . ?
O5C Cl2 O6C 119.4(6) . . ?
O8C Cl2 O6C 129.1(6) . . ?
O5C Cl2 O7C 93.8(7) . . ?
O8C Cl2 O7C 89.6(7) . . ?
O6C Cl2 O7C 84.0(6) . . ?
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 O1 2.067(3) . ?
Zn1 O2 2.105(3) . ?
Zn1 N8 2.122(3) . ?
Zn1 N4 2.138(3) . ?
Zn1 N1 2.150(3) . ?
Zn1 N3 2.150(3) . ?
O1 C9 1.238(5) . ?
N9 C9 1.360(5) . ?
N9 C10 1.393(6) . ?
N1 C6 1.328(5) . ?
N1 C1 1.349(5) . ?
N2 N3 1.362(4) . ?
N2 C6 1.373(5) . ?
N2 H54 0.8600 . ?
N3 C7 1.280(5) . ?
N4 C18 1.288(5) . ?
N4 N7 1.375(4) . ?
O2 C20 1.253(5) . ?
N6 C20 1.362(5) . ?
N6 C21 1.392(5) . ?
N7 C28 1.375(5) . ?
N7 H7 0.8600 . ?
N8 C28 1.320(5) . ?
N8 C29 1.354(5) . ?
C1 C3 1.379(6) . ?
C1 C2 1.507(7) . ?
C2 H1 0.9600 . ?
C2 H3 0.9600 . ?
C2 H53 0.9600 . ?
C3 C4 1.361(7) . ?
C3 H4 0.9300 . ?
C4 N11 1.333(6) . ?
C4 C17 1.499(6) . ?
N11 C6 1.334(5) . ?
N11 H11 0.8600 . ?
C7 C8 1.449(5) . ?
C7 H5 0.9300 . ?
C8 C16 1.365(6) . ?
C8 C9 1.451(6) . ?
C10 C11 1.381(7) . ?
C10 C15 1.409(6) . ?
C11 C12 1.415(6) . ?
C11 C16 1.436(6) . ?
C12 C13 1.354(8) . ?
C12 H9 0.9300 . ?
C13 C14 1.394(10) . ?
C13 H8 0.9300 . ?
C14 C15 1.368(9) . ?
C14 H52 0.9300 . ?
C15 H6 0.9300 . ?
C16 H10 0.9300 . ?
C17 H13 0.9600 . ?
C17 H14 0.9600 . ?
C17 H12 0.9600 . ?
C18 C19 1.461(6) . ?
C18 H20 0.9300 . ?
C19 C27 1.349(6) . ?
C19 C20 1.443(6) . ?
C21 C26 1.395(7) . ?
C21 C22 1.400(6) . ?
C22 C23 1.360(8) . ?
C22 H19 0.9300 . ?
C23 C24 1.359(10) . ?
C23 H18 0.9300 . ?
C24 C25 1.406(9) . ?
C24 H17 0.9300 . ?
C25 C26 1.400(6) . ?
C25 H16 0.9300 . ?
C26 C27 1.426(7) . ?
C27 H15 0.9300 . ?
C28 N10 1.322(5) . ?
C29 C30 1.378(6) . ?
C29 C34 1.473(7) . ?
C30 C31 1.360(7) . ?
C30 H25 0.9300 . ?
C31 N10 1.345(6) . ?
C31 C33 1.516(7) . ?
N10 H10A 0.8600 . ?
C33 H23 0.9600 . ?
C33 H24 0.9600 . ?
C33 H22 0.9600 . ?
C34 H27 0.9600 . ?
C34 H28 0.9600 . ?
C34 H26 0.9600 . ?
O2S C1S 1.379(11) . ?
O2S H2S 0.8200 . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
Cl1 O3C 1.288(8) . ?
Cl1 O4C 1.316(7) . ?
Cl1 O2C 1.329(6) . ?
Cl1 O1C 1.395(7) . ?
Cl2 O5C 1.327(6) . ?
Cl2 O8C 1.328(7) . ?
Cl2 O6C 1.333(7) . ?
Cl2 O7C 1.550(14) . ?
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
C34 H28 O2S 0.96 2.76 3.544(7) 139.9 2_545
C2 H1 N4 0.96 2.86 3.442(7) 120.0 .
C34 H26 N3 0.96 2.81 3.419(6) 121.8 .
C34 H26 N3 0.96 2.81 3.419(6) 121.8 .
C2 H1 N4 0.96 2.86 3.442(7) 120.0 .
C34 H26 N3 0.96 2.81 3.419(6) 121.8 .
C34 H28 O2S 0.96 2.76 3.544(7) 139.9 2_545
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 Zn1 O1 C9 77.7(4) . . . . ?
N8 Zn1 O1 C9 -122.4(4) . . . . ?
N4 Zn1 O1 C9 160.7(4) . . . . ?
N1 Zn1 O1 C9 -21.6(6) . . . . ?
N3 Zn1 O1 C9 -3.8(4) . . . . ?
O1 Zn1 N1 C6 29.8(5) . . . . ?
O2 Zn1 N1 C6 -71.2(3) . . . . ?
N8 Zn1 N1 C6 128.7(3) . . . . ?
N4 Zn1 N1 C6 -152.7(2) . . . . ?
N3 Zn1 N1 C6 11.6(2) . . . . ?
O1 Zn1 N1 C1 -160.7(4) . . . . ?
O2 Zn1 N1 C1 98.2(4) . . . . ?
N8 Zn1 N1 C1 -61.9(4) . . . . ?
N4 Zn1 N1 C1 16.7(4) . . . . ?
N3 Zn1 N1 C1 -178.9(4) . . . . ?
C6 N2 N3 C7 177.3(3) . . . . ?
C6 N2 N3 Zn1 5.6(4) . . . . ?
O1 Zn1 N3 C7 7.2(3) . . . . ?
O2 Zn1 N3 C7 -90.4(3) . . . . ?
N8 Zn1 N3 C7 89.8(4) . . . . ?
N4 Zn1 N3 C7 -54.5(6) . . . . ?
N1 Zn1 N3 C7 -179.2(4) . . . . ?
O1 Zn1 N3 N2 177.5(3) . . . . ?
O2 Zn1 N3 N2 79.9(2) . . . . ?
N8 Zn1 N3 N2 -99.9(2) . . . . ?
N4 Zn1 N3 N2 115.8(4) . . . . ?
N1 Zn1 N3 N2 -9.0(2) . . . . ?
O1 Zn1 N4 C18 -90.4(4) . . . . ?
O2 Zn1 N4 C18 6.5(4) . . . . ?
N8 Zn1 N4 C18 -177.4(4) . . . . ?
N1 Zn1 N4 C18 90.5(4) . . . . ?
N3 Zn1 N4 C18 -29.4(7) . . . . ?
O1 Zn1 N4 N7 81.7(3) . . . . ?
O2 Zn1 N4 N7 178.5(3) . . . . ?
N8 Zn1 N4 N7 -5.3(3) . . . . ?
N1 Zn1 N4 N7 -97.4(3) . . . . ?
N3 Zn1 N4 N7 142.7(4) . . . . ?
O1 Zn1 O2 C20 89.6(4) . . . . ?
N8 Zn1 O2 C20 -8.8(6) . . . . ?
N4 Zn1 O2 C20 2.0(4) . . . . ?
N1 Zn1 O2 C20 -111.1(4) . . . . ?
N3 Zn1 O2 C20 171.7(4) . . . . ?
C18 N4 N7 C28 -179.2(4) . . . . ?
Zn1 N4 N7 C28 7.5(5) . . . . ?
O1 Zn1 N8 C28 -86.2(3) . . . . ?
O2 Zn1 N8 C28 13.9(5) . . . . ?
N4 Zn1 N8 C28 2.9(3) . . . . ?
N1 Zn1 N8 C28 114.6(3) . . . . ?
N3 Zn1 N8 C28 -166.7(3) . . . . ?
O1 Zn1 N8 C29 92.5(3) . . . . ?
O2 Zn1 N8 C29 -167.4(3) . . . . ?
N4 Zn1 N8 C29 -178.4(4) . . . . ?
N1 Zn1 N8 C29 -66.8(4) . . . . ?
N3 Zn1 N8 C29 12.0(4) . . . . ?
C6 N1 C1 C3 2.1(6) . . . . ?
Zn1 N1 C1 C3 -167.0(3) . . . . ?
C6 N1 C1 C2 -178.5(4) . . . . ?
Zn1 N1 C1 C2 12.4(6) . . . . ?
N1 C1 C3 C4 0.1(7) . . . . ?
C2 C1 C3 C4 -179.2(5) . . . . ?
C1 C3 C4 N11 -1.6(7) . . . . ?
C1 C3 C4 C17 176.9(5) . . . . ?
C3 C4 N11 C6 0.7(6) . . . . ?
C17 C4 N11 C6 -177.9(4) . . . . ?
C1 N1 C6 N11 -3.3(6) . . . . ?
Zn1 N1 C6 N11 167.7(3) . . . . ?
C1 N1 C6 N2 176.2(4) . . . . ?
Zn1 N1 C6 N2 -12.8(4) . . . . ?
C4 N11 C6 N1 1.9(6) . . . . ?
C4 N11 C6 N2 -177.6(4) . . . . ?
N3 N2 C6 N1 4.9(5) . . . . ?
N3 N2 C6 N11 -175.5(3) . . . . ?
N2 N3 C7 C8 -177.3(3) . . . . ?
Zn1 N3 C7 C8 -7.5(6) . . . . ?
N3 C7 C8 C16 179.2(4) . . . . ?
N3 C7 C8 C9 1.8(6) . . . . ?
Zn1 O1 C9 N9 -177.6(3) . . . . ?
Zn1 O1 C9 C8 0.6(6) . . . . ?
C10 N9 C9 O1 177.0(4) . . . . ?
C10 N9 C9 C8 -1.4(6) . . . . ?
C16 C8 C9 O1 -175.5(4) . . . . ?
C7 C8 C9 O1 1.9(6) . . . . ?
C16 C8 C9 N9 2.7(5) . . . . ?
C7 C8 C9 N9 -179.9(4) . . . . ?
C9 N9 C10 C11 -1.5(7) . . . . ?
C9 N9 C10 C15 179.5(4) . . . . ?
N9 C10 C11 C12 -178.2(4) . . . . ?
C15 C10 C11 C12 0.9(7) . . . . ?
N9 C10 C11 C16 2.9(6) . . . . ?
C15 C10 C11 C16 -178.0(4) . . . . ?
C10 C11 C12 C13 -0.3(8) . . . . ?
C16 C11 C12 C13 178.6(5) . . . . ?
C11 C12 C13 C14 -1.1(10) . . . . ?
C12 C13 C14 C15 1.8(11) . . . . ?
C13 C14 C15 C10 -1.2(10) . . . . ?
C11 C10 C15 C14 -0.2(8) . . . . ?
N9 C10 C15 C14 178.9(5) . . . . ?
C7 C8 C16 C11 -178.8(4) . . . . ?
C9 C8 C16 C11 -1.2(6) . . . . ?
C10 C11 C16 C8 -1.6(6) . . . . ?
C12 C11 C16 C8 179.5(4) . . . . ?
N7 N4 C18 C19 177.7(4) . . . . ?
Zn1 N4 C18 C19 -10.6(6) . . . . ?
N4 C18 C19 C27 -172.3(4) . . . . ?
N4 C18 C19 C20 5.4(6) . . . . ?
Zn1 O2 C20 N6 174.5(3) . . . . ?
Zn1 O2 C20 C19 -6.3(6) . . . . ?
C21 N6 C20 O2 179.8(3) . . . . ?
C21 N6 C20 C19 0.6(5) . . . . ?
C27 C19 C20 O2 -179.2(4) . . . . ?
C18 C19 C20 O2 3.1(6) . . . . ?
C27 C19 C20 N6 0.0(6) . . . . ?
C18 C19 C20 N6 -177.7(3) . . . . ?
C20 N6 C21 C26 -1.5(6) . . . . ?
C20 N6 C21 C22 178.8(4) . . . . ?
N6 C21 C22 C23 178.6(4) . . . . ?
C26 C21 C22 C23 -1.2(7) . . . . ?
C21 C22 C23 C24 2.9(9) . . . . ?
C22 C23 C24 C25 -2.8(10) . . . . ?
C23 C24 C25 C26 1.0(10) . . . . ?
N6 C21 C26 C25 179.7(4) . . . . ?
C22 C21 C26 C25 -0.5(7) . . . . ?
N6 C21 C26 C27 1.7(6) . . . . ?
C22 C21 C26 C27 -178.5(4) . . . . ?
C24 C25 C26 C21 0.6(8) . . . . ?
C24 C25 C26 C27 178.5(5) . . . . ?
C20 C19 C27 C26 0.4(7) . . . . ?
C18 C19 C27 C26 178.2(4) . . . . ?
C21 C26 C27 C19 -1.3(7) . . . . ?
C25 C26 C27 C19 -179.2(5) . . . . ?
C29 N8 C28 N10 1.5(7) . . . . ?
Zn1 N8 C28 N10 -179.7(4) . . . . ?
C29 N8 C28 N7 -178.7(4) . . . . ?
Zn1 N8 C28 N7 0.2(5) . . . . ?
N4 N7 C28 N8 -5.3(6) . . . . ?
N4 N7 C28 N10 174.6(4) . . . . ?
C28 N8 C29 C30 -1.5(6) . . . . ?
Zn1 N8 C29 C30 179.9(3) . . . . ?
C28 N8 C29 C34 177.2(4) . . . . ?
Zn1 N8 C29 C34 -1.5(6) . . . . ?
N8 C29 C30 C31 1.4(7) . . . . ?
C34 C29 C30 C31 -177.1(5) . . . . ?
C29 C30 C31 N10 -1.3(8) . . . . ?
C29 C30 C31 C33 -179.7(5) . . . . ?
N8 C28 N10 C31 -1.3(7) . . . . ?
N7 C28 N10 C31 178.9(4) . . . . ?
C30 C31 N10 C28 1.1(8) . . . . ?
C33 C31 N10 C28 179.6(5) . . . . ?
