#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/93/4509324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509324
loop_
_publ_author_name
'Zheng, Sheng-Run'
'Yang, Qing-Yuan'
'Yang, Rui'
'Pan, Mei'
'Cao, Rong'
'Su, Cheng-Yong'
_publ_section_title
;
 Metal-Directed Assembly of Coordination Polymers with a Multifunctional
 Semirigid Ligand Containing Pyridyl and Benzimidazolyl Donor Groups
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2341
_journal_paper_doi               10.1021/cg801228x
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C78 H82 N16 O10 S2 Zn'
_chemical_formula_weight         1533.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.044(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5810(3)
_cell_length_b                   26.8527(9)
_cell_length_c                   16.1384(5)
_cell_measurement_reflns_used    7349
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.2810
_cell_measurement_theta_min      2.9067
_cell_volume                     3622.7(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17416
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.8343
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0614P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                4604
_reflns_number_total             7084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801228xsup1.cif
_cod_data_source_block           Zn(OTS)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4509324
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
Zn1 Zn 0.5000 0.0000 0.5000 0.02069(12) Uani 1 2 d S
C6 C 0.9013(3) 0.18066(9) 0.26613(16) 0.0221(6) Uani 1 1 d .
C5 C 0.9794(3) 0.18583(10) 0.35083(17) 0.0269(6) Uani 1 1 d .
H5A H 0.9685 0.1620 0.3926 0.032 Uiso 1 1 calc R
C4 C 1.0746(3) 0.22789(10) 0.37112(18) 0.0312(7) Uani 1 1 d .
H4A H 1.1295 0.2331 0.4285 0.037 Uiso 1 1 calc R
C3 C 1.0919(3) 0.26284(10) 0.30916(18) 0.0311(7) Uani 1 1 d .
H3A H 1.1577 0.2912 0.3256 0.037 Uiso 1 1 calc R
C2 C 1.0155(3) 0.25684(9) 0.22516(17) 0.0297(6) Uani 1 1 d .
H2A H 1.0287 0.2804 0.1833 0.036 Uiso 1 1 calc R
C1 C 0.9181(3) 0.21516(9) 0.20328(16) 0.0244(6) Uani 1 1 d .
C7 C 0.7567(3) 0.15855(9) 0.13997(16) 0.0228(6) Uani 1 1 d .
C8 C 0.6438(3) 0.14438(10) -0.01802(16) 0.0321(7) Uani 1 1 d .
H8A H 0.5604 0.1251 -0.0562 0.048 Uiso 1 1 calc R
H8B H 0.7487 0.1354 -0.0280 0.048 Uiso 1 1 calc R
H8C H 0.6247 0.1800 -0.0290 0.048 Uiso 1 1 calc R
C9 C 0.6400(3) 0.13310(9) 0.07266(16) 0.0241(6) Uani 1 1 d .
C10 C 0.7649(3) 0.09833(8) 0.26433(15) 0.0216(6) Uani 1 1 d .
H10A H 0.8654 0.0869 0.3027 0.026 Uiso 1 1 calc R
H10B H 0.7329 0.0728 0.2194 0.026 Uiso 1 1 calc R
C11 C 0.6367(3) 0.10174(8) 0.31461(15) 0.0185(5) Uani 1 1 d .
C12 C 0.5302(3) 0.14087(9) 0.30756(16) 0.0234(6) Uani 1 1 d .
H12A H 0.5344 0.1676 0.2696 0.028 Uiso 1 1 calc R
C13 C 0.4164(3) 0.14048(9) 0.35706(16) 0.0250(6) Uani 1 1 d .
H13A H 0.3420 0.1670 0.3535 0.030 Uiso 1 1 calc R
C14 C 0.4134(3) 0.10108(9) 0.41108(16) 0.0232(6) Uani 1 1 d .
H14A H 0.3366 0.1013 0.4453 0.028 Uiso 1 1 calc R
C15 C 0.6242(3) 0.06363(9) 0.37050(15) 0.0193(5) Uani 1 1 d .
H15A H 0.6979 0.0368 0.3757 0.023 Uiso 1 1 calc R
C16 C 0.4257(3) 0.01459(10) 0.13037(16) 0.0301(6) Uani 1 1 d .
H16A H 0.5063 0.0347 0.1687 0.045 Uiso 1 1 calc R
H16B H 0.4717 -0.0178 0.1211 0.045 Uiso 1 1 calc R
H16C H 0.3335 0.0095 0.1559 0.045 Uiso 1 1 calc R
C17 C 0.3726(3) 0.04106(9) 0.04673(16) 0.0222(6) Uani 1 1 d .
C18 C 0.2503(3) 0.01555(9) -0.01836(16) 0.0219(6) Uani 1 1 d .
C24 C 0.0789(3) -0.00331(9) -0.13893(16) 0.0215(6) Uani 1 1 d .
C23 C -0.0162(3) -0.00599(9) -0.22058(16) 0.0248(6) Uani 1 1 d .
H23A H -0.0149 0.0191 -0.2619 0.030 Uiso 1 1 calc R
C22 C -0.1130(3) -0.04765(9) -0.23787(17) 0.0275(6) Uani 1 1 d .
H22A H -0.1808 -0.0512 -0.2929 0.033 Uiso 1 1 calc R
C21 C -0.1145(3) -0.08476(10) -0.17711(18) 0.0296(6) Uani 1 1 d .
H21A H -0.1816 -0.1130 -0.1921 0.036 Uiso 1 1 calc R
C20 C -0.0209(3) -0.08110(9) -0.09623(17) 0.0259(6) Uani 1 1 d .
H20A H -0.0234 -0.1061 -0.0549 0.031 Uiso 1 1 calc R
C19 C 0.0780(3) -0.03948(9) -0.07680(16) 0.0211(6) Uani 1 1 d .
C25 C 0.2472(3) 0.07218(9) -0.14843(16) 0.0230(6) Uani 1 1 d .
H25A H 0.2354 0.0612 -0.2081 0.028 Uiso 1 1 calc R
H25B H 0.3627 0.0775 -0.1243 0.028 Uiso 1 1 calc R
C26 C 0.1621(3) 0.12144(9) -0.14866(15) 0.0214(6) Uani 1 1 d .
C27 C 0.2321(3) 0.16416(10) -0.17105(18) 0.0339(7) Uani 1 1 d .
H27A H 0.3342 0.1626 -0.1845 0.041 Uiso 1 1 calc R
C28 C 0.1537(4) 0.20893(10) -0.1738(2) 0.0437(8) Uani 1 1 d .
H28A H 0.2008 0.2387 -0.1886 0.052 Uiso 1 1 calc R
C29 C 0.0055(4) 0.20961(10) -0.1547(2) 0.0454(8) Uani 1 1 d .
H29A H -0.0489 0.2406 -0.1570 0.054 Uiso 1 1 calc R
C30 C 0.0131(3) 0.12578(10) -0.12992(17) 0.0292(6) Uani 1 1 d .
H30A H -0.0357 0.0966 -0.1140 0.035 Uiso 1 1 calc R
C31 C -0.0357(3) 0.15412(9) 0.57035(16) 0.0229(6) Uani 1 1 d .
C32 C 0.0489(3) 0.19681(10) 0.59760(19) 0.0357(7) Uani 1 1 d .
H32A H 0.1618 0.1957 0.6174 0.043 Uiso 1 1 calc R
C33 C -0.0327(3) 0.24176(10) 0.5958(2) 0.0412(8) Uani 1 1 d .
H33A H 0.0263 0.2712 0.6146 0.049 Uiso 1 1 calc R
C34 C -0.1968(3) 0.24488(10) 0.56749(17) 0.0302(6) Uani 1 1 d .
C35 C -0.2782(3) 0.20141(10) 0.54023(18) 0.0352(7) Uani 1 1 d .
H35A H -0.3910 0.2024 0.5199 0.042 Uiso 1 1 calc R
C36 C -0.1994(3) 0.15650(10) 0.54187(18) 0.0329(7) Uani 1 1 d .
H36A H -0.2584 0.1271 0.5232 0.039 Uiso 1 1 calc R
C37 C -0.2805(4) 0.29442(10) 0.5672(2) 0.0421(8) Uani 1 1 d .
H37A H -0.3958 0.2899 0.5454 0.063 Uiso 1 1 calc R
H37B H -0.2395 0.3179 0.5308 0.063 Uiso 1 1 calc R
H37C H -0.2605 0.3075 0.6253 0.063 Uiso 1 1 calc R
C38 C 0.5788(4) 0.05194(12) 0.68281(19) 0.0500(9) Uani 1 1 d .
H38A H 0.6793 0.0334 0.6850 0.060 Uiso 1 1 calc R
H38B H 0.5163 0.0332 0.7170 0.060 Uiso 1 1 calc R
C39 C 0.6188(4) 0.10031(13) 0.7219(2) 0.0594(10) Uani 1 1 d .
H39A H 0.6806 0.0959 0.7804 0.089 Uiso 1 1 calc R
H39B H 0.5202 0.1186 0.7224 0.089 Uiso 1 1 calc R
H39C H 0.6825 0.1191 0.6893 0.089 Uiso 1 1 calc R
N1 N 0.8273(2) 0.20028(7) 0.12468(13) 0.0249(5) Uani 1 1 d .
N2 N 0.7961(2) 0.14482(7) 0.22469(13) 0.0214(5) Uani 1 1 d .
N3 N 0.5143(2) 0.06233(7) 0.41766(12) 0.0196(5) Uani 1 1 d .
N4 N 0.5394(2) 0.10381(8) 0.09644(13) 0.0266(5) Uani 1 1 d .
N8 N 0.4266(2) 0.08304(8) 0.02807(13) 0.0259(5) Uani 1 1 d .
N5 N 0.1852(2) -0.02692(7) -0.00153(13) 0.0226(5) Uani 1 1 d .
N6 N 0.1916(2) 0.03199(7) -0.10096(12) 0.0198(5) Uani 1 1 d .
N7 N -0.0658(3) 0.16915(8) -0.13318(16) 0.0391(6) Uani 1 1 d .
S1 S 0.06209(8) 0.09597(2) 0.57147(4) 0.02484(17) Uani 1 1 d .
O1 O 0.2254(2) 0.10277(7) 0.61897(13) 0.0414(5) Uani 1 1 d .
O2 O -0.0274(2) 0.06162(6) 0.61261(11) 0.0343(5) Uani 1 1 d .
O3 O 0.0539(2) 0.08234(6) 0.48282(11) 0.0332(5) Uani 1 1 d .
O4 O 0.4904(2) 0.05331(7) 0.59733(11) 0.0269(4) Uani 1 1 d .
O5 O 0.2500(2) 0.00361(9) 0.46318(13) 0.0268(5) Uani 1 1 d .
H52 H 0.204(4) 0.0241(12) 0.472(2) 0.043(12) Uiso 1 1 d .
H51 H 0.191(4) -0.0173(11) 0.4436(19) 0.040(10) Uiso 1 1 d .
H41 H 0.409(3) 0.0654(11) 0.5960(18) 0.033(9) Uiso 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'
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
O5 Zn1 O5 180.0 . 3_656
O5 Zn1 O4 88.32(8) . .
O5 Zn1 O4 91.68(8) 3_656 .
O5 Zn1 O4 91.68(8) . 3_656
O5 Zn1 O4 88.32(8) 3_656 3_656
O4 Zn1 O4 180.00(7) . 3_656
O5 Zn1 N3 90.78(8) . 3_656
O5 Zn1 N3 89.22(7) 3_656 3_656
O4 Zn1 N3 92.86(7) . 3_656
O4 Zn1 N3 87.14(7) 3_656 3_656
O5 Zn1 N3 89.22(7) . .
O5 Zn1 N3 90.78(8) 3_656 .
O4 Zn1 N3 87.14(7) . .
O4 Zn1 N3 92.86(7) 3_656 .
N3 Zn1 N3 180.00(6) 3_656 .
N2 C6 C5 131.5(2) . .
N2 C6 C1 105.8(2) . .
C5 C6 C1 122.7(2) . .
C6 C5 C4 116.2(2) . .
C6 C5 H5A 121.9 . .
C4 C5 H5A 121.9 . .
C5 C4 C3 121.8(3) . .
C5 C4 H4A 119.1 . .
C3 C4 H4A 119.1 . .
C2 C3 C4 121.4(2) . .
C2 C3 H3A 119.3 . .
C4 C3 H3A 119.3 . .
C3 C2 C1 118.0(2) . .
C3 C2 H2A 121.0 . .
C1 C2 H2A 121.0 . .
N1 C1 C2 130.0(2) . .
N1 C1 C6 110.0(2) . .
C2 C1 C6 120.0(2) . .
N1 C7 N2 113.0(2) . .
N1 C7 C9 121.4(2) . .
N2 C7 C9 125.5(2) . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N4 C9 C7 117.0(2) . .
N4 C9 C8 125.2(2) . .
C7 C9 C8 117.8(2) . .
N2 C10 C11 114.40(19) . .
N2 C10 H10A 108.7 . .
C11 C10 H10A 108.7 . .
N2 C10 H10B 108.7 . .
C11 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C12 C11 C15 118.0(2) . .
C12 C11 C10 123.4(2) . .
C15 C11 C10 118.6(2) . .
C11 C12 C13 118.9(2) . .
C11 C12 H12A 120.5 . .
C13 C12 H12A 120.5 . .
C14 C13 C12 119.0(2) . .
C14 C13 H13A 120.5 . .
C12 C13 H13A 120.5 . .
N3 C14 C13 122.9(2) . .
N3 C14 H14A 118.6 . .
C13 C14 H14A 118.6 . .
N3 C15 C11 123.9(2) . .
N3 C15 H15A 118.0 . .
C11 C15 H15A 118.0 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N8 C17 C18 118.6(2) . .
N8 C17 C16 125.1(2) . .
C18 C17 C16 116.3(2) . .
N5 C18 N6 113.1(2) . .
N5 C18 C17 121.3(2) . .
N6 C18 C17 125.6(2) . .
C23 C24 N6 130.9(2) . .
C23 C24 C19 123.3(2) . .
N6 C24 C19 105.8(2) . .
C22 C23 C24 115.5(2) . .
C22 C23 H23A 122.2 . .
C24 C23 H23A 122.2 . .
C23 C22 C21 122.3(3) . .
C23 C22 H22A 118.9 . .
C21 C22 H22A 118.9 . .
C20 C21 C22 121.3(2) . .
C20 C21 H21A 119.4 . .
C22 C21 H21A 119.4 . .
C21 C20 C19 117.8(2) . .
C21 C20 H20A 121.1 . .
C19 C20 H20A 121.1 . .
N5 C19 C20 129.8(2) . .
N5 C19 C24 110.4(2) . .
C20 C19 C24 119.8(2) . .
N6 C25 C26 115.60(19) . .
N6 C25 H25A 108.4 . .
C26 C25 H25A 108.4 . .
N6 C25 H25B 108.4 . .
C26 C25 H25B 108.4 . .
H25A C25 H25B 107.4 . .
C27 C26 C30 117.7(2) . .
C27 C26 C25 119.3(2) . .
C30 C26 C25 122.9(2) . .
C28 C27 C26 119.8(2) . .
C28 C27 H27A 120.1 . .
C26 C27 H27A 120.1 . .
C27 C28 C29 118.4(3) . .
C27 C28 H28A 120.8 . .
C29 C28 H28A 120.8 . .
N7 C29 C28 123.4(3) . .
N7 C29 H29A 118.3 . .
C28 C29 H29A 118.3 . .
N7 C30 C26 123.2(2) . .
N7 C30 H30A 118.4 . .
C26 C30 H30A 118.4 . .
C32 C31 C36 119.5(2) . .
C32 C31 S1 121.1(2) . .
C36 C31 S1 119.33(19) . .
C31 C32 C33 119.3(3) . .
C31 C32 H32A 120.4 . .
C33 C32 H32A 120.4 . .
C34 C33 C32 122.0(3) . .
C34 C33 H33A 119.0 . .
C32 C33 H33A 119.0 . .
C35 C34 C33 117.3(2) . .
C35 C34 C37 122.5(3) . .
C33 C34 C37 120.2(2) . .
C36 C35 C34 121.5(3) . .
C36 C35 H35A 119.3 . .
C34 C35 H35A 119.3 . .
C31 C36 C35 120.4(2) . .
C31 C36 H36A 119.8 . .
C35 C36 H36A 119.8 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O4 C38 C39 115.0(3) . .
O4 C38 H38A 108.5 . .
C39 C38 H38A 108.5 . .
O4 C38 H38B 108.5 . .
C39 C38 H38B 108.5 . .
H38A C38 H38B 107.5 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C7 N1 C1 105.0(2) . .
C7 N2 C6 106.23(19) . .
C7 N2 C10 129.5(2) . .
C6 N2 C10 123.3(2) . .
C15 N3 C14 117.3(2) . .
C15 N3 Zn1 121.03(16) . .
C14 N3 Zn1 121.64(16) . .
C9 N4 N8 113.4(2) . .
C17 N8 N4 112.7(2) . .
C18 N5 C19 104.85(19) . .
C18 N6 C24 105.76(19) . .
C18 N6 C25 130.3(2) . .
C24 N6 C25 123.2(2) . .
C29 N7 C30 117.5(2) . .
O1 S1 O2 112.70(12) . .
O1 S1 O3 112.10(11) . .
O2 S1 O3 111.98(11) . .
O1 S1 C31 107.09(12) . .
O2 S1 C31 105.44(11) . .
O3 S1 C31 107.00(11) . .
C38 O4 Zn1 126.61(17) . .
C38 O4 H41 109(2) . .
Zn1 O4 H41 117(2) . .
Zn1 O5 H52 124(3) . .
Zn1 O5 H51 128(2) . .
H52 O5 H51 108(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.095(2) .
Zn1 O5 2.095(2) 3_656
Zn1 O4 2.1404(18) .
Zn1 O4 2.1404(18) 3_656
Zn1 N3 2.1577(19) 3_656
Zn1 N3 2.1577(19) .
C6 N2 1.384(3) .
C6 C5 1.387(4) .
C6 C1 1.405(3) .
C5 C4 1.389(4) .
C5 H5A 0.9500 .
C4 C3 1.403(4) .
C4 H4A 0.9500 .
C3 C2 1.376(4) .
C3 H3A 0.9500 .
C2 C1 1.394(3) .
C2 H2A 0.9500 .
C1 N1 1.389(3) .
C7 N1 1.323(3) .
C7 N2 1.382(3) .
C7 C9 1.469(3) .
C8 C9 1.502(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 N4 1.289(3) .
C10 N2 1.455(3) .
C10 C11 1.510(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.380(3) .
C11 C15 1.384(3) .
C12 C13 1.395(3) .
C12 H12A 0.9500 .
C13 C14 1.375(3) .
C13 H13A 0.9500 .
C14 N3 1.342(3) .
C14 H14A 0.9500 .
C15 N3 1.339(3) .
C15 H15A 0.9500 .
C16 C17 1.502(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 N8 1.281(3) .
C17 C18 1.475(3) .
C18 N5 1.325(3) .
C18 N6 1.387(3) .
C24 C23 1.386(3) .
C24 N6 1.393(3) .
C24 C19 1.397(3) .
C23 C22 1.384(3) .
C23 H23A 0.9500 .
C22 C21 1.400(4) .
C22 H22A 0.9500 .
C21 C20 1.373(4) .
C21 H21A 0.9500 .
C20 C19 1.395(3) .
C20 H20A 0.9500 .
C19 N5 1.390(3) .
C25 N6 1.464(3) .
C25 C26 1.511(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.380(3) .
C26 C30 1.384(3) .
C27 C28 1.373(4) .
C27 H27A 0.9500 .
C28 C29 1.375(4) .
C28 H28A 0.9500 .
C29 N7 1.331(3) .
C29 H29A 0.9500 .
C30 N7 1.342(3) .
C30 H30A 0.9500 .
C31 C32 1.375(3) .
C31 C36 1.377(4) .
C31 S1 1.771(2) .
C32 C33 1.392(4) .
C32 H32A 0.9500 .
C33 C34 1.381(4) .
C33 H33A 0.9500 .
C34 C35 1.381(4) .
C34 C37 1.512(4) .
C35 C36 1.380(4) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 O4 1.417(3) .
C38 C39 1.451(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
N4 N8 1.408(3) .
S1 O1 1.4494(19) .
S1 O2 1.4528(18) .
S1 O3 1.4629(18) .
O4 H41 0.76(3) .
O5 H52 0.71(3) .
O5 H51 0.77(3) .
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
N2 C6 C5 C4 -178.2(2) .
C1 C6 C5 C4 1.1(4) .
C6 C5 C4 C3 -0.7(4) .
C5 C4 C3 C2 -0.3(4) .
C4 C3 C2 C1 0.8(4) .
C3 C2 C1 N1 179.4(2) .
C3 C2 C1 C6 -0.5(4) .
N2 C6 C1 N1 -1.0(3) .
C5 C6 C1 N1 179.6(2) .
N2 C6 C1 C2 178.9(2) .
C5 C6 C1 C2 -0.5(4) .
N1 C7 C9 N4 -157.3(2) .
N2 C7 C9 N4 17.8(4) .
N1 C7 C9 C8 20.9(3) .
N2 C7 C9 C8 -164.1(2) .
N2 C10 C11 C12 15.4(3) .
N2 C10 C11 C15 -165.0(2) .
C15 C11 C12 C13 0.4(4) .
C10 C11 C12 C13 -179.9(2) .
C11 C12 C13 C14 -0.2(4) .
C12 C13 C14 N3 -0.9(4) .
C12 C11 C15 N3 0.5(4) .
C10 C11 C15 N3 -179.2(2) .
N8 C17 C18 N5 -177.2(2) .
C16 C17 C18 N5 3.7(3) .
N8 C17 C18 N6 2.9(4) .
C16 C17 C18 N6 -176.2(2) .
N6 C24 C23 C22 178.1(2) .
C19 C24 C23 C22 -0.7(4) .
C24 C23 C22 C21 -0.2(4) .
C23 C22 C21 C20 1.1(4) .
C22 C21 C20 C19 -1.0(4) .
C21 C20 C19 N5 -178.9(2) .
C21 C20 C19 C24 0.1(3) .
C23 C24 C19 N5 179.9(2) .
N6 C24 C19 N5 0.9(3) .
C23 C24 C19 C20 0.8(4) .
N6 C24 C19 C20 -178.3(2) .
N6 C25 C26 C27 162.6(2) .
N6 C25 C26 C30 -19.6(3) .
C30 C26 C27 C28 0.2(4) .
C25 C26 C27 C28 178.2(3) .
C26 C27 C28 C29 -0.6(5) .
C27 C28 C29 N7 0.4(5) .
C27 C26 C30 N7 0.5(4) .
C25 C26 C30 N7 -177.4(3) .
C36 C31 C32 C33 0.0(4) .
S1 C31 C32 C33 -179.9(2) .
C31 C32 C33 C34 0.1(5) .
C32 C33 C34 C35 -0.3(4) .
C32 C33 C34 C37 179.6(3) .
C33 C34 C35 C36 0.6(4) .
C37 C34 C35 C36 -179.3(3) .
C32 C31 C36 C35 0.3(4) .
S1 C31 C36 C35 -179.8(2) .
C34 C35 C36 C31 -0.6(4) .
N2 C7 N1 C1 -0.1(3) .
C9 C7 N1 C1 175.5(2) .
C2 C1 N1 C7 -179.2(3) .
C6 C1 N1 C7 0.7(3) .
N1 C7 N2 C6 -0.5(3) .
C9 C7 N2 C6 -175.9(2) .
N1 C7 N2 C10 -169.1(2) .
C9 C7 N2 C10 15.5(4) .
C5 C6 N2 C7 -179.8(2) .
C1 C6 N2 C7 0.9(2) .
C5 C6 N2 C10 -10.3(4) .
C1 C6 N2 C10 170.4(2) .
C11 C10 N2 C7 -107.2(3) .
C11 C10 N2 C6 86.0(3) .
C11 C15 N3 C14 -1.5(3) .
C11 C15 N3 Zn1 178.02(17) .
C13 C14 N3 C15 1.8(3) .
C13 C14 N3 Zn1 -177.78(19) .
O5 Zn1 N3 C15 -139.54(19) .
O5 Zn1 N3 C15 40.46(19) 3_656
O4 Zn1 N3 C15 132.11(18) .
O4 Zn1 N3 C15 -47.89(18) 3_656
N3 Zn1 N3 C15 -46(100) 3_656
O5 Zn1 N3 C14 40.01(19) .
O5 Zn1 N3 C14 -139.99(19) 3_656
O4 Zn1 N3 C14 -48.35(18) .
O4 Zn1 N3 C14 131.65(18) 3_656
N3 Zn1 N3 C14 134(100) 3_656
C7 C9 N4 N8 176.8(2) .
C8 C9 N4 N8 -1.2(3) .
C18 C17 N8 N4 178.5(2) .
C16 C17 N8 N4 -2.5(3) .
C9 N4 N8 C17 153.3(2) .
N6 C18 N5 C19 0.2(3) .
C17 C18 N5 C19 -179.7(2) .
C20 C19 N5 C18 178.4(2) .
C24 C19 N5 C18 -0.7(3) .
N5 C18 N6 C24 0.4(3) .
C17 C18 N6 C24 -179.7(2) .
N5 C18 N6 C25 -169.7(2) .
C17 C18 N6 C25 10.2(4) .
C23 C24 N6 C18 -179.7(2) .
C19 C24 N6 C18 -0.7(2) .
C23 C24 N6 C25 -8.8(4) .
C19 C24 N6 C25 170.22(19) .
C26 C25 N6 C18 -96.0(3) .
C26 C25 N6 C24 95.4(3) .
C28 C29 N7 C30 0.3(5) .
C26 C30 N7 C29 -0.7(4) .
C32 C31 S1 O1 10.7(3) .
C36 C31 S1 O1 -169.1(2) .
C32 C31 S1 O2 131.0(2) .
C36 C31 S1 O2 -48.9(2) .
C32 C31 S1 O3 -109.7(2) .
C36 C31 S1 O3 70.5(2) .
C39 C38 O4 Zn1 148.7(2) .
O5 Zn1 O4 C38 136.7(2) .
O5 Zn1 O4 C38 -43.3(2) 3_656
O4 Zn1 O4 C38 -138(100) 3_656
N3 Zn1 O4 C38 46.0(2) 3_656
N3 Zn1 O4 C38 -134.0(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345158
