#------------------------------------------------------------------------------
#$Date: 2022-07-06 23:16:53 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276683 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/26/2022630.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2022630
loop_
_publ_author_name
'Jotani, Mukesh M.'
'Arman, Hadi D.'
'Poplaukhin, Pavel'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Bis(N,N-diethyldithiocarbamato-κ2S,S')(3-hydroxypyridine-\kN)zinc and
 bis[N-(2-hydroxyethyl)-N-methyldithiocarbamato-κ2S,S'](3-hydroxypyridine-\kN)zinc:
 crystal structures and Hirshfeld surface analysis
;
_journal_coden_ASTM              ACSECI
_journal_coeditor_code           HB7628
_journal_issue                   12
_journal_name_full
;
 Acta Crystallographica, Section E: Crystallographic Communications
;
_journal_page_first              1700
_journal_page_last               1709
_journal_paper_doi               10.1107/S205698901601728X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn (C5 H10 N S2)2 (C5 H5 N O)]'
_chemical_formula_moiety         'C15 H25 N3 O S4 Zn'
_chemical_formula_sum            'C15 H25 N3 O S4 Zn'
_chemical_formula_weight         456.99
_chemical_name_systematic
Bis(N,N-diethyldithiocarbamato-κ²S,S')(3-hydroxypyridine-κN)zinc
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.920(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.032(2)
_cell_length_b                   31.955(7)
_cell_length_c                   13.233(3)
_cell_measurement_reflns_used    16430
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.65
_cell_measurement_theta_min      2.47
_cell_volume                     4079.4(15)
_computing_cell_refinement
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), QMol (Gans & Shalloway,
2001),
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku AFC12κ/SATURN724'
_diffrn_measurement_method       ω
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25139
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.466
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       slab
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         9202
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0411
_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)+(0.0477P)²+4.2267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                8401
_reflns_number_total             9202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7628sup1_I.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022630
_publcif_datablock.id            {687b4131-b9e9-4956-8180-319fb9f745f5}
_shelx_shelxl_version_number     2014/7
_iucr_geom_hbonds_special_details
;
Cg1 and Cg2 are the centroids of the (Zn1,S1,S2,C1) and 
(Zn2,S7,S8,C21) chelate rings, respectively.
;
_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   0.498
_shelx_estimated_absorpt_t_max   0.793
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.22939(3) 0.51145(2) 0.27529(3) 0.02233(8) Uani 1 1 d . . . . .
S1 S 0.06711(7) 0.51485(2) 0.37067(5) 0.02470(14) Uani 1 1 d . . . . .
S2 S -0.01500(6) 0.54220(2) 0.14827(5) 0.02127(13) Uani 1 1 d . . . . .
S3 S 0.27656(6) 0.46663(2) 0.14937(5) 0.02206(13) Uani 1 1 d . . . . .
S4 S 0.42106(7) 0.46582(2) 0.37705(5) 0.02349(14) Uani 1 1 d . . . . .
O1 O 0.5087(2) 0.64627(6) 0.45759(17) 0.0305(4) Uani 1 1 d D . . . .
H1O H 0.524(4) 0.6717(4) 0.449(3) 0.046 Uiso 1 1 d D U . . .
N1 N -0.1829(2) 0.54510(7) 0.27436(17) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.4941(2) 0.41780(7) 0.23507(18) 0.0218(4) Uani 1 1 d . . . . .
N3 N 0.3333(2) 0.56740(7) 0.27551(18) 0.0209(4) Uani 1 1 d . . . . .
C1 C -0.0580(3) 0.53538(8) 0.2645(2) 0.0194(5) Uani 1 1 d . . . . .
C2 C -0.2190(3) 0.54050(9) 0.3748(2) 0.0257(5) Uani 1 1 d . . . . .
H2A H -0.1631 0.5176 0.4162 0.031 Uiso 1 1 calc R U . . .
H2B H -0.3180 0.5327 0.3602 0.031 Uiso 1 1 calc R U . . .
C3 C -0.1933(3) 0.58063(10) 0.4389(2) 0.0339(7) Uani 1 1 d . . . . .
H3A H -0.0933 0.5856 0.4649 0.051 Uiso 1 1 calc R U . . .
H3B H -0.2330 0.5780 0.4985 0.051 Uiso 1 1 calc R U . . .
H3C H -0.2371 0.6041 0.3946 0.051 Uiso 1 1 calc R U . . .
C4 C -0.2961(3) 0.55989(9) 0.1855(2) 0.0265(5) Uani 1 1 d . . . . .
H4A H -0.2567 0.5750 0.1350 0.032 Uiso 1 1 calc R U . . .
H4B H -0.3553 0.5796 0.2114 0.032 Uiso 1 1 calc R U . . .
C5 C -0.3837(3) 0.52333(10) 0.1301(2) 0.0334(6) Uani 1 1 d . . . . .
H5A H -0.3275 0.5054 0.0978 0.050 Uiso 1 1 calc R U . . .
H5B H -0.4634 0.5340 0.0756 0.050 Uiso 1 1 calc R U . . .
H5C H -0.4166 0.5071 0.1813 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4075(3) 0.44668(8) 0.2532(2) 0.0203(5) Uani 1 1 d . . . . .
C7 C 0.4939(3) 0.40561(9) 0.1276(2) 0.0268(6) Uani 1 1 d . . . . .
H7A H 0.5897 0.3983 0.1272 0.032 Uiso 1 1 calc R U . . .
H7B H 0.4644 0.4299 0.0804 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3997(3) 0.36900(10) 0.0850(3) 0.0353(7) Uani 1 1 d . . . . .
H8A H 0.4218 0.3457 0.1350 0.053 Uiso 1 1 calc R U . . .
H8B H 0.4134 0.3602 0.0177 0.053 Uiso 1 1 calc R U . . .
H8C H 0.3030 0.3774 0.0748 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6003(3) 0.39774(8) 0.3208(2) 0.0261(5) Uani 1 1 d . . . . .
H9A H 0.6182 0.3691 0.2992 0.031 Uiso 1 1 calc R U . . .
H9B H 0.5651 0.3954 0.3836 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7353(3) 0.42242(10) 0.3491(2) 0.0313(6) Uani 1 1 d . . . . .
H10A H 0.7667 0.4266 0.2860 0.047 Uiso 1 1 calc R U . . .
H10B H 0.8060 0.4069 0.4015 0.047 Uiso 1 1 calc R U . . .
H10C H 0.7201 0.4497 0.3782 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3950(3) 0.58787(8) 0.3647(2) 0.0236(5) Uani 1 1 d . . . . .
H11 H 0.4004 0.5749 0.4303 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4514(3) 0.62776(8) 0.3636(2) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.4457(3) 0.64633(8) 0.2680(2) 0.0242(5) Uani 1 1 d . . . . .
H13 H 0.4834 0.6734 0.2653 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3839(3) 0.62468(9) 0.1761(2) 0.0266(5) Uani 1 1 d . . . . .
H14 H 0.3798 0.6366 0.1096 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3287(3) 0.58556(9) 0.1827(2) 0.0233(5) Uani 1 1 d . . . . .
H15 H 0.2859 0.5709 0.1197 0.028 Uiso 1 1 calc R U . . .
Zn2 Zn 0.68820(3) 0.27217(2) 0.19561(3) 0.02217(8) Uani 1 1 d . . . . .
S5 S 0.75317(6) 0.32449(2) 0.09483(5) 0.02196(13) Uani 1 1 d . . . . .
S6 S 0.89261(7) 0.30961(2) 0.31945(5) 0.02480(14) Uani 1 1 d . . . . .
S7 S 0.52971(7) 0.26483(2) 0.29651(5) 0.02464(14) Uani 1 1 d . . . . .
S8 S 0.45448(6) 0.24765(2) 0.06815(5) 0.02173(13) Uani 1 1 d . . . . .
O2 O 0.9810(2) 0.13960(6) 0.36656(16) 0.0293(4) Uani 1 1 d D . . . .
H2O H 0.997(4) 0.1141(4) 0.358(3) 0.044 Uiso 1 1 d D U . . .
N4 N 0.9764(2) 0.36702(7) 0.20279(18) 0.0214(4) Uani 1 1 d . . . . .
N5 N 0.2806(2) 0.23709(7) 0.18746(18) 0.0218(4) Uani 1 1 d . . . . .
N6 N 0.7917(2) 0.21685(7) 0.18654(18) 0.0214(4) Uani 1 1 d . . . . .
C16 C 0.8854(3) 0.33725(8) 0.2066(2) 0.0196(5) Uani 1 1 d . . . . .
C17 C 1.0857(3) 0.37985(9) 0.2973(2) 0.0270(6) Uani 1 1 d . . . . .
H17A H 1.0512 0.3764 0.3601 0.032 Uiso 1 1 calc R U . . .
H17B H 1.1075 0.4098 0.2914 0.032 Uiso 1 1 calc R U . . .
C18 C 1.2165(3) 0.35417(10) 0.3110(3) 0.0358(7) Uani 1 1 d . . . . .
H18A H 1.1964 0.3247 0.3211 0.054 Uiso 1 1 calc R U . . .
H18B H 1.2880 0.3642 0.3725 0.054 Uiso 1 1 calc R U . . .
H18C H 1.2497 0.3570 0.2482 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9748(3) 0.38995(8) 0.1058(2) 0.0246(5) Uani 1 1 d . . . . .
H19A H 0.9319 0.3722 0.0442 0.030 Uiso 1 1 calc R U . . .
H19B H 1.0713 0.3959 0.1050 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8951(3) 0.43075(9) 0.0970(2) 0.0284(6) Uani 1 1 d . . . . .
H20A H 0.7968 0.4248 0.0881 0.043 Uiso 1 1 calc R U . . .
H20B H 0.9056 0.4466 0.0362 0.043 Uiso 1 1 calc R U . . .
H20C H 0.9315 0.4473 0.1610 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4063(3) 0.24864(8) 0.1840(2) 0.0206(5) Uani 1 1 d . . . . .
C22 C 0.2413(3) 0.23388(9) 0.2868(2) 0.0247(5) Uani 1 1 d . . . . .
H22A H 0.1416 0.2405 0.2736 0.030 Uiso 1 1 calc R U . . .
H22B H 0.2948 0.2546 0.3377 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2691(3) 0.19034(10) 0.3332(2) 0.0310(6) Uani 1 1 d . . . . .
H23A H 0.2249 0.1696 0.2800 0.047 Uiso 1 1 calc R U . . .
H23B H 0.2311 0.1879 0.3937 0.047 Uiso 1 1 calc R U . . .
H23C H 0.3693 0.1853 0.3559 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1702(3) 0.22577(9) 0.0921(2) 0.0262(6) Uani 1 1 d . . . . .
H24A H 0.1135 0.2028 0.1086 0.031 Uiso 1 1 calc R U . . .
H24B H 0.2125 0.2158 0.0371 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0776(3) 0.26349(11) 0.0511(3) 0.0371(7) Uani 1 1 d . . . . .
H25A H 0.0353 0.2732 0.1053 0.056 Uiso 1 1 calc R U . . .
H25B H 0.0047 0.2554 -0.0118 0.056 Uiso 1 1 calc R U . . .
H25C H 0.1335 0.2860 0.0333 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8547(3) 0.19591(8) 0.2743(2) 0.0225(5) Uani 1 1 d . . . . .
H26 H 0.8552 0.2078 0.3402 0.027 Uiso 1 1 calc R U . . .
C27 C 0.9194(3) 0.15755(8) 0.2729(2) 0.0223(5) Uani 1 1 d . . . . .
C28 C 0.9185(3) 0.14053(8) 0.1761(2) 0.0249(5) Uani 1 1 d . . . . .
H28 H 0.9612 0.1143 0.1720 0.030 Uiso 1 1 calc R U . . .
C29 C 0.8541(3) 0.16261(9) 0.0855(2) 0.0261(5) Uani 1 1 d . . . . .
H29 H 0.8533 0.1517 0.0185 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7912(3) 0.20054(9) 0.0932(2) 0.0242(5) Uani 1 1 d . . . . .
H30 H 0.7466 0.2154 0.0308 0.029 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
N3 Zn1 S1 112.77(6) . .
N3 Zn1 S3 109.24(6) . .
S1 Zn1 S3 136.44(3) . .
N3 Zn1 S4 101.02(6) . .
S1 Zn1 S4 106.61(3) . .
S3 Zn1 S4 75.54(3) . .
N3 Zn1 S2 93.23(6) . .
S1 Zn1 S2 70.99(3) . .
S3 Zn1 S2 95.97(3) . .
S4 Zn1 S2 165.17(2) . .
C1 S1 Zn1 92.11(9) . .
C1 S2 Zn1 78.96(9) . .
C6 S3 Zn1 85.32(9) . .
C6 S4 Zn1 81.11(9) . .
C12 O1 H1O 110(3) . .
C1 N1 C4 122.5(2) . .
C1 N1 C2 122.3(2) . .
C4 N1 C2 115.2(2) . .
C6 N2 C9 122.1(2) . .
C6 N2 C7 121.9(2) . .
C9 N2 C7 116.0(2) . .
C11 N3 C15 118.9(2) . .
C11 N3 Zn1 122.19(18) . .
C15 N3 Zn1 118.67(18) . .
N1 C1 S2 122.1(2) . .
N1 C1 S1 119.98(19) . .
S2 C1 S1 117.91(14) . .
N1 C2 C3 111.8(2) . .
N1 C2 H2A 109.2 . .
C3 C2 H2A 109.2 . .
N1 C2 H2B 109.2 . .
C3 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 C5 110.8(2) . .
N1 C4 H4A 109.5 . .
C5 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 S4 122.2(2) . .
N2 C6 S3 120.0(2) . .
S4 C6 S3 117.86(14) . .
N2 C7 C8 113.5(2) . .
N2 C7 H7A 108.9 . .
C8 C7 H7A 108.9 . .
N2 C7 H7B 108.9 . .
C8 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 C10 111.8(2) . .
N2 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N2 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 C12 121.7(3) . .
N3 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
O1 C12 C13 123.6(3) . .
O1 C12 C11 117.4(3) . .
C13 C12 C11 119.1(3) . .
C12 C13 C14 118.9(3) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
C15 C14 C13 119.1(3) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
N3 C15 C14 122.3(3) . .
N3 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
N6 Zn2 S5 110.78(6) . .
N6 Zn2 S7 112.06(6) . .
S5 Zn2 S7 137.08(3) . .
N6 Zn2 S6 96.34(6) . .
S5 Zn2 S6 74.34(3) . .
S7 Zn2 S6 103.42(3) . .
N6 Zn2 S8 94.71(6) . .
S5 Zn2 S8 100.83(3) . .
S7 Zn2 S8 73.08(3) . .
S6 Zn2 S8 168.91(2) . .
C16 S5 Zn2 87.12(9) . .
C16 S6 Zn2 81.24(9) . .
C21 S7 Zn2 88.69(9) . .
C21 S8 Zn2 80.88(9) . .
C27 O2 H2O 110(3) . .
C16 N4 C19 123.1(2) . .
C16 N4 C17 121.7(2) . .
C19 N4 C17 115.3(2) . .
C21 N5 C22 122.6(2) . .
C21 N5 C24 122.4(2) . .
C22 N5 C24 115.0(2) . .
C26 N6 C30 119.1(2) . .
C26 N6 Zn2 120.10(18) . .
C30 N6 Zn2 120.70(18) . .
N4 C16 S6 122.3(2) . .
N4 C16 S5 120.4(2) . .
S6 C16 S5 117.23(14) . .
N4 C17 C18 111.6(2) . .
N4 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
N4 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N4 C19 C20 111.9(2) . .
N4 C19 H19A 109.2 . .
C20 C19 H19A 109.2 . .
N4 C19 H19B 109.2 . .
C20 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N5 C21 S8 121.7(2) . .
N5 C21 S7 121.0(2) . .
S8 C21 S7 117.32(15) . .
N5 C22 C23 111.1(2) . .
N5 C22 H22A 109.4 . .
C23 C22 H22A 109.4 . .
N5 C22 H22B 109.4 . .
C23 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N5 C24 C25 110.5(2) . .
N5 C24 H24A 109.5 . .
C25 C24 H24A 109.5 . .
N5 C24 H24B 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N6 C26 C27 122.7(3) . .
N6 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
O2 C27 C28 124.4(2) . .
O2 C27 C26 117.3(2) . .
C28 C27 C26 118.3(3) . .
C27 C28 C29 118.7(3) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
C30 C29 C28 119.7(3) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
N6 C30 C29 121.5(3) . .
N6 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.069(2) .
Zn1 S1 2.3201(8) .
Zn1 S3 2.3417(8) .
Zn1 S4 2.4932(8) .
Zn1 S2 2.7461(8) .
S1 C1 1.736(3) .
S2 C1 1.721(3) .
S3 C6 1.741(3) .
S4 C6 1.720(3) .
O1 C12 1.355(3) .
O1 H1O 0.842(10) .
N1 C1 1.332(3) .
N1 C4 1.470(3) .
N1 C2 1.477(3) .
N2 C6 1.333(3) .
N2 C9 1.473(3) .
N2 C7 1.474(3) .
N3 C11 1.343(3) .
N3 C15 1.347(3) .
C2 C3 1.520(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.524(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C7 C8 1.512(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.523(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.397(4) .
C11 H11 0.9500 .
C12 C13 1.384(4) .
C13 C14 1.388(4) .
C13 H13 0.9500 .
C14 C15 1.380(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
Zn2 N6 2.070(2) .
Zn2 S5 2.3399(8) .
Zn2 S7 2.3517(8) .
Zn2 S6 2.5453(8) .
Zn2 S8 2.6051(8) .
S5 C16 1.743(3) .
S6 C16 1.720(3) .
S7 C21 1.734(3) .
S8 C21 1.730(3) .
O2 C27 1.352(3) .
O2 H2O 0.844(10) .
N4 C16 1.328(3) .
N4 C19 1.474(3) .
N4 C17 1.478(3) .
N5 C21 1.326(3) .
N5 C22 1.476(3) .
N5 C24 1.478(3) .
N6 C26 1.339(3) .
N6 C30 1.340(4) .
C17 C18 1.515(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.517(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C22 C23 1.515(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.528(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.390(4) .
C26 H26 0.9500 .
C27 C28 1.389(4) .
C28 C29 1.389(4) .
C28 H28 0.9500 .
C29 C30 1.383(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
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
O1 H1O S8 0.841(17) 2.453(14) 3.289(2) 173(4) 2_655
O2 H2O S2 0.844(17) 2.308(13) 3.143(2) 170(4) 2_645
C8 H8A Cg2 0.98 2.98 3.855(3) 150 1_555
C13 H13 Cg2 0.95 2.79 3.631(3) 148 2_655
C20 H20C Cg1 0.98 2.97 3.850(3) 150 1_655
C28 H28 Cg1 0.95 2.96 3.738(3) 140 2_645
C19 H19A O2 0.99 2.56 3.321(3) 134 4_565
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
C4 N1 C1 S2 3.9(3) . . . .
C2 N1 C1 S2 -178.13(19) . . . .
C4 N1 C1 S1 -175.75(19) . . . .
C2 N1 C1 S1 2.2(3) . . . .
Zn1 S2 C1 N1 179.1(2) . . . .
Zn1 S2 C1 S1 -1.28(12) . . . .
Zn1 S1 C1 N1 -178.9(2) . . . .
Zn1 S1 C1 S2 1.49(14) . . . .
C1 N1 C2 C3 92.4(3) . . . .
C4 N1 C2 C3 -89.5(3) . . . .
C1 N1 C4 C5 91.2(3) . . . .
C2 N1 C4 C5 -86.9(3) . . . .
C9 N2 C6 S4 5.1(3) . . . .
C7 N2 C6 S4 -171.71(19) . . . .
C9 N2 C6 S3 -175.58(19) . . . .
C7 N2 C6 S3 7.6(3) . . . .
Zn1 S4 C6 N2 175.6(2) . . . .
Zn1 S4 C6 S3 -3.74(12) . . . .
Zn1 S3 C6 N2 -175.4(2) . . . .
Zn1 S3 C6 S4 3.94(13) . . . .
C6 N2 C7 C8 -91.5(3) . . . .
C9 N2 C7 C8 91.5(3) . . . .
C6 N2 C9 C10 -88.5(3) . . . .
C7 N2 C9 C10 88.5(3) . . . .
C15 N3 C11 C12 1.5(4) . . . .
Zn1 N3 C11 C12 -172.77(19) . . . .
N3 C11 C12 O1 178.6(2) . . . .
N3 C11 C12 C13 -1.2(4) . . . .
O1 C12 C13 C14 -179.7(2) . . . .
C11 C12 C13 C14 0.0(4) . . . .
C12 C13 C14 C15 0.8(4) . . . .
C11 N3 C15 C14 -0.7(4) . . . .
Zn1 N3 C15 C14 173.8(2) . . . .
C13 C14 C15 N3 -0.4(4) . . . .
C19 N4 C16 S6 177.68(19) . . . .
C17 N4 C16 S6 -3.3(3) . . . .
C19 N4 C16 S5 -1.8(3) . . . .
C17 N4 C16 S5 177.20(19) . . . .
Zn2 S6 C16 N4 -177.2(2) . . . .
Zn2 S6 C16 S5 2.33(12) . . . .
Zn2 S5 C16 N4 177.0(2) . . . .
Zn2 S5 C16 S6 -2.51(13) . . . .
C16 N4 C17 C18 89.7(3) . . . .
C19 N4 C17 C18 -91.2(3) . . . .
C16 N4 C19 C20 94.5(3) . . . .
C17 N4 C19 C20 -84.6(3) . . . .
C22 N5 C21 S8 174.11(19) . . . .
C24 N5 C21 S8 -4.8(3) . . . .
C22 N5 C21 S7 -5.2(3) . . . .
C24 N5 C21 S7 175.93(19) . . . .
Zn2 S8 C21 N5 -177.8(2) . . . .
Zn2 S8 C21 S7 1.50(12) . . . .
Zn2 S7 C21 N5 177.7(2) . . . .
Zn2 S7 C21 S8 -1.64(14) . . . .
C21 N5 C22 C23 -90.3(3) . . . .
C24 N5 C22 C23 88.7(3) . . . .
C21 N5 C24 C25 -95.2(3) . . . .
C22 N5 C24 C25 85.8(3) . . . .
C30 N6 C26 C27 -0.4(4) . . . .
Zn2 N6 C26 C27 176.51(19) . . . .
N6 C26 C27 O2 179.3(2) . . . .
N6 C26 C27 C28 0.2(4) . . . .
O2 C27 C28 C29 -178.6(2) . . . .
C26 C27 C28 C29 0.4(4) . . . .
C27 C28 C29 C30 -0.8(4) . . . .
C26 N6 C30 C29 0.1(4) . . . .
Zn2 N6 C30 C29 -176.88(19) . . . .
C28 C29 C30 N6 0.6(4) . . . .

_cod_database_fobs_code 2022630
