#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/28/2222885.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_2222885
loop_
_publ_author_name
'Tan, Kong Wai'
'Ng, Chew Hee'
'Maah, Mohd Jamil'
'Ng, Seik Weng'
_publ_section_title
;[1-(4-Hydroxy-2-oxidobenzylidene)-4-phenylthiosemicarbazonato-κ³N,O,S](1,10-phenanthroline-κ²N,N')zinc(II)--4,4'-bipyridine
 (2/1)
;
_journal_coeditor_code           TK2484
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m920
_journal_paper_doi               10.1107/S1600536809026245
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'2[Zn (C14 H11 N3 O2 S) (C12 H8 N2)], C10 H8 N2'
_chemical_formula_moiety         '2(C26 H19 N5 O2 S Zn), C10 H8 N2'
_chemical_formula_sum            'C62 H46 N12 O4 S2 Zn2'
_chemical_formula_weight         1217.86
_chemical_name_systematic
;
[1-(4-Hydroxy-2-oxidobenzylidene)-4-phenylthiosemicarbazonato-
κ³N,O,S](1,10-phenanthroline-
κ²N,N')zinc(II)--4,4'-bipyridine (2/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
_cell_angle_beta                 92.417(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6372(6)
_cell_length_b                   9.8376(5)
_cell_length_c                   23.2880(10)
_cell_measurement_reflns_used    1335
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      2.4
_cell_volume                     2663.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.089
_diffrn_reflns_av_sigmaI/netI    0.098
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14867
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4681
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0515P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                2918
_reflns_number_total             4681
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2484.cif
_cod_data_source_block           I
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2019-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C31 H23 N6 O2 S Zn'
_cod_original_formula_weight         608.98
_cod_original_formula_moiety         'C26 H19 N5 O2 S Zn, 0.5(C10 H8 N2)'
_cod_original_formula_iupac
'[Zn (C14 H11 N3 O2 S) (C12 H8 N2)], 0.5C10 H8 N2'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222885
_cod_database_fobs_code          2222885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.67107(4) 0.62440(5) 0.56348(2) 0.02152(16) Uani d . 1 . .
S S1 0.82614(10) 0.50702(12) 0.52318(5) 0.0236(3) Uani d . 1 . .
O O1 0.5106(2) 0.6211(3) 0.58865(12) 0.0257(7) Uani d . 1 . .
O O2 0.2250(3) 0.7085(4) 0.72356(16) 0.0416(9) Uani d D 1 . .
H H2 0.188(5) 0.738(6) 0.6945(16) 0.07(2) Uiso d D 1 . .
N N1 0.7189(3) 0.5107(4) 0.63475(15) 0.0216(9) Uani d . 1 . .
N N2 0.8294(3) 0.4544(4) 0.63924(15) 0.0256(9) Uani d . 1 . .
N N3 0.9923(3) 0.4067(4) 0.59142(16) 0.0263(10) Uani d D 1 . .
H H3 1.029(3) 0.427(5) 0.5604(12) 0.036(15) Uiso d D 1 . .
N N4 0.6154(3) 0.7367(4) 0.48877(15) 0.0218(9) Uani d . 1 . .
N N5 0.7320(3) 0.8198(4) 0.58516(15) 0.0222(9) Uani d . 1 . .
N N6 0.1202(3) 0.8459(4) 0.62781(18) 0.0371(11) Uani d . 1 . .
C C1 0.4781(4) 0.6105(5) 0.64195(18) 0.0242(10) Uani d . 1 . .
C C2 0.3686(4) 0.6607(5) 0.6553(2) 0.0272(12) Uani d . 1 . .
H H2A 0.3205 0.6984 0.6254 0.033 Uiso calc R 1 . .
C C3 0.3294(4) 0.6565(5) 0.7103(2) 0.0327(13) Uani d . 1 . .
C C4 0.3969(4) 0.5966(5) 0.7542(2) 0.0380(14) Uani d . 1 . .
H H4 0.3703 0.5929 0.7922 0.046 Uiso calc R 1 . .
C C5 0.5007(4) 0.5436(6) 0.7423(2) 0.0364(13) Uani d . 1 . .
H H5A 0.5445 0.5004 0.7724 0.044 Uiso calc R 1 . .
C C6 0.5469(4) 0.5492(5) 0.68749(19) 0.0261(11) Uani d . 1 . .
C C7 0.6604(4) 0.4965(5) 0.68069(19) 0.0259(11) Uani d . 1 . .
H H7 0.6954 0.4477 0.7120 0.031 Uiso calc R 1 . .
C C8 0.8810(4) 0.4554(4) 0.59072(19) 0.0217(11) Uani d . 1 . .
C C9 1.0617(4) 0.3594(5) 0.63889(19) 0.0237(11) Uani d . 1 . .
C C10 1.0185(4) 0.2924(5) 0.68556(19) 0.0281(12) Uani d . 1 . .
H H10 0.9378 0.2823 0.6887 0.034 Uiso calc R 1 . .
C C11 1.0937(4) 0.2399(5) 0.7278(2) 0.0353(13) Uani d . 1 . .
H H11 1.0642 0.1921 0.7594 0.042 Uiso calc R 1 . .
C C12 1.2121(4) 0.2566(5) 0.7242(2) 0.0365(13) Uani d . 1 . .
H H12 1.2633 0.2211 0.7533 0.044 Uiso calc R 1 . .
C C13 1.2540(4) 0.3249(5) 0.6781(2) 0.0376(14) Uani d . 1 . .
H H13 1.3346 0.3377 0.6757 0.045 Uiso calc R 1 . .
C C14 1.1812(4) 0.3749(5) 0.63541(19) 0.0276(11) Uani d . 1 . .
H H14 1.2116 0.4202 0.6034 0.033 Uiso calc R 1 . .
C C15 0.5563(4) 0.6950(5) 0.44181(19) 0.0253(11) Uani d . 1 . .
H H15 0.5412 0.6006 0.4374 0.030 Uiso calc R 1 . .
C C16 0.5157(4) 0.7832(6) 0.3990(2) 0.0365(14) Uani d . 1 . .
H H16 0.4727 0.7499 0.3664 0.044 Uiso calc R 1 . .
C C17 0.5390(4) 0.9194(6) 0.4048(2) 0.0331(13) Uani d . 1 . .
H H17 0.5125 0.9813 0.3759 0.040 Uiso calc R 1 . .
C C18 0.6018(4) 0.9676(5) 0.45336(19) 0.0281(12) Uani d . 1 . .
C C19 0.6260(4) 1.1078(5) 0.4628(2) 0.0367(13) Uani d . 1 . .
H H19 0.5970 1.1731 0.4359 0.044 Uiso calc R 1 . .
C C20 0.6895(4) 1.1493(5) 0.5093(2) 0.0380(14) Uani d . 1 . .
H H20 0.7080 1.2429 0.5136 0.046 Uiso calc R 1 . .
C C21 0.7297(4) 1.0533(5) 0.5525(2) 0.0307(12) Uani d . 1 . .
C C22 0.7924(4) 1.0906(5) 0.6035(2) 0.0345(13) Uani d . 1 . .
H H22 0.8121 1.1830 0.6104 0.041 Uiso calc R 1 . .
C C23 0.8244(4) 0.9928(5) 0.6427(2) 0.0339(13) Uani d . 1 . .
H H23 0.8681 1.0161 0.6767 0.041 Uiso calc R 1 . .
C C24 0.7919(4) 0.8584(5) 0.63216(19) 0.0294(12) Uani d . 1 . .
H H24 0.8137 0.7912 0.6599 0.035 Uiso calc R 1 . .
C C25 0.7022(4) 0.9150(4) 0.54532(19) 0.0202(10) Uani d . 1 . .
C C26 0.6384(4) 0.8709(5) 0.49423(18) 0.0212(10) Uani d . 1 . .
C C27 0.1329(4) 0.9783(5) 0.6168(2) 0.0398(14) Uani d . 1 . .
H H27 0.1749 1.0319 0.6443 0.048 Uiso calc R 1 . .
C C28 0.0887(4) 1.0418(5) 0.5679(2) 0.0343(13) Uani d . 1 . .
H H28 0.1017 1.1361 0.5624 0.041 Uiso calc R 1 . .
C C29 0.0256(4) 0.9682(5) 0.52677(19) 0.0281(12) Uani d . 1 . .
C C30 0.0133(5) 0.8298(5) 0.5379(2) 0.0347(13) Uani d . 1 . .
H H30 -0.0280 0.7736 0.5110 0.042 Uiso calc R 1 . .
C C31 0.0606(4) 0.7748(5) 0.5876(2) 0.0378(13) Uani d . 1 . .
H H31 0.0504 0.6802 0.5938 0.045 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 N1 . . 88.77(13) ?
O1 Zn1 N5 . . 104.84(13) ?
N1 Zn1 N5 . . 103.07(14) ?
O1 Zn1 N4 . . 89.56(13) ?
N1 Zn1 N4 . . 177.58(14) ?
N5 Zn1 N4 . . 79.07(14) ?
O1 Zn1 S1 . . 148.49(10) ?
N1 Zn1 S1 . . 82.54(10) ?
N5 Zn1 S1 . . 106.62(10) ?
N4 Zn1 S1 . . 98.00(10) ?
C8 S1 Zn1 . . 92.34(15) ?
C1 O1 Zn1 . . 126.3(3) ?
C3 O2 H2 . . 113(4) ?
C7 N1 N2 . . 114.0(4) ?
C7 N1 Zn1 . . 126.1(3) ?
N2 N1 Zn1 . . 119.4(3) ?
C8 N2 N1 . . 112.8(4) ?
C8 N3 C9 . . 128.7(4) ?
C8 N3 H3 . . 114(3) ?
C9 N3 H3 . . 116(3) ?
C15 N4 C26 . . 118.1(4) ?
C15 N4 Zn1 . . 129.6(3) ?
C26 N4 Zn1 . . 112.1(3) ?
C24 N5 C25 . . 118.6(4) ?
C24 N5 Zn1 . . 128.2(3) ?
C25 N5 Zn1 . . 113.2(3) ?
C27 N6 C31 . . 115.6(5) ?
O1 C1 C2 . . 118.5(4) ?
O1 C1 C6 . . 123.8(4) ?
C2 C1 C6 . . 117.7(4) ?
C3 C2 C1 . . 122.0(4) ?
C3 C2 H2A . . 119.0 ?
C1 C2 H2A . . 119.0 ?
O2 C3 C2 . . 122.1(4) ?
O2 C3 C4 . . 118.2(4) ?
C2 C3 C4 . . 119.7(4) ?
C5 C4 C3 . . 119.5(4) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C6 . . 123.3(5) ?
C4 C5 H5A . . 118.4 ?
C6 C5 H5A . . 118.4 ?
C5 C6 C1 . . 117.7(4) ?
C5 C6 C7 . . 118.3(4) ?
C1 C6 C7 . . 123.9(4) ?
N1 C7 C6 . . 124.6(4) ?
N1 C7 H7 . . 117.7 ?
C6 C7 H7 . . 117.7 ?
N2 C8 N3 . . 117.0(4) ?
N2 C8 S1 . . 128.2(4) ?
N3 C8 S1 . . 114.7(3) ?
C10 C9 C14 . . 119.4(4) ?
C10 C9 N3 . . 123.7(4) ?
C14 C9 N3 . . 116.8(4) ?
C9 C10 C11 . . 119.6(5) ?
C9 C10 H10 . . 120.2 ?
C11 C10 H10 . . 120.2 ?
C10 C11 C12 . . 120.6(5) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C13 C12 C11 . . 119.3(5) ?
C13 C12 H12 . . 120.3 ?
C11 C12 H12 . . 120.3 ?
C14 C13 C12 . . 120.9(5) ?
C14 C13 H13 . . 119.6 ?
C12 C13 H13 . . 119.6 ?
C13 C14 C9 . . 120.2(5) ?
C13 C14 H14 . . 119.9 ?
C9 C14 H14 . . 119.9 ?
N4 C15 C16 . . 123.0(5) ?
N4 C15 H15 . . 118.5 ?
C16 C15 H15 . . 118.5 ?
C17 C16 C15 . . 118.6(5) ?
C17 C16 H16 . . 120.7 ?
C15 C16 H16 . . 120.7 ?
C16 C17 C18 . . 120.2(5) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C26 C18 C17 . . 116.9(4) ?
C26 C18 C19 . . 120.0(5) ?
C17 C18 C19 . . 123.0(5) ?
C20 C19 C18 . . 121.1(5) ?
C20 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
C19 C20 C21 . . 120.8(5) ?
C19 C20 H20 . . 119.6 ?
C21 C20 H20 . . 119.6 ?
C25 C21 C22 . . 117.3(5) ?
C25 C21 C20 . . 118.9(5) ?
C22 C21 C20 . . 123.8(5) ?
C23 C22 C21 . . 119.6(5) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C22 C23 C24 . . 119.0(5) ?
C22 C23 H23 . . 120.5 ?
C24 C23 H23 . . 120.5 ?
N5 C24 C23 . . 123.0(5) ?
N5 C24 H24 . . 118.5 ?
C23 C24 H24 . . 118.5 ?
N5 C25 C21 . . 122.5(4) ?
N5 C25 C26 . . 117.8(4) ?
C21 C25 C26 . . 119.8(4) ?
N4 C26 C18 . . 123.1(4) ?
N4 C26 C25 . . 117.6(4) ?
C18 C26 C25 . . 119.2(4) ?
N6 C27 C28 . . 124.0(5) ?
N6 C27 H27 . . 118.0 ?
C28 C27 H27 . . 118.0 ?
C27 C28 C29 . . 120.2(5) ?
C27 C28 H28 . . 119.9 ?
C29 C28 H28 . . 119.9 ?
C28 C29 C30 . . 115.9(5) ?
C28 C29 C29 . 3_576 122.6(5) ?
C30 C29 C29 . 3_576 121.5(5) ?
C31 C30 C29 . . 120.1(5) ?
C31 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
N6 C31 C30 . . 124.1(5) ?
N6 C31 H31 . . 117.9 ?
C30 C31 H31 . . 117.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.981(3) ?
Zn1 N1 . 2.058(4) ?
Zn1 N5 . 2.103(4) ?
Zn1 N4 . 2.138(3) ?
Zn1 S1 . 2.3692(12) ?
S1 C8 . 1.748(4) ?
O1 C1 . 1.317(5) ?
O2 C3 . 1.365(6) ?
O2 H2 . 0.84(5) ?
N1 C7 . 1.299(5) ?
N1 N2 . 1.401(5) ?
N2 C8 . 1.302(5) ?
N3 C8 . 1.380(6) ?
N3 C9 . 1.419(6) ?
N3 H3 . 0.88(3) ?
N4 C15 . 1.332(5) ?
N4 C26 . 1.352(6) ?
N5 C24 . 1.328(5) ?
N5 C25 . 1.353(5) ?
N6 C27 . 1.336(7) ?
N6 C31 . 1.340(6) ?
C1 C2 . 1.413(6) ?
C1 C6 . 1.434(6) ?
C2 C3 . 1.379(6) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.392(7) ?
C4 C5 . 1.356(7) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.406(6) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.435(6) ?
C7 H7 . 0.9500 ?
C9 C10 . 1.384(6) ?
C9 C14 . 1.405(6) ?
C10 C11 . 1.388(6) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.394(7) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.373(7) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.370(6) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.389(6) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.373(7) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.402(7) ?
C17 H17 . 0.9500 ?
C18 C26 . 1.399(6) ?
C18 C19 . 1.423(7) ?
C19 C20 . 1.347(7) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.445(7) ?
C20 H20 . 0.9500 ?
C21 C25 . 1.406(6) ?
C21 C22 . 1.414(7) ?
C22 C23 . 1.368(7) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.394(7) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
C25 C26 . 1.442(6) ?
C27 C28 . 1.379(7) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.386(6) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.394(7) ?
C29 C29 3_576 1.495(9) ?
C30 C31 . 1.371(7) ?
C30 H30 . 0.9500 ?
C31 H31 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2 N6 . 0.84(5) 2.01(5) 2.839(6) 168(6) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Zn1 S1 C8 . . . . -90.8(2) ?
N1 Zn1 S1 C8 . . . . -15.58(18) ?
N5 Zn1 S1 C8 . . . . 85.89(18) ?
N4 Zn1 S1 C8 . . . . 166.81(18) ?
N1 Zn1 O1 C1 . . . . 27.9(4) ?
N5 Zn1 O1 C1 . . . . -75.3(4) ?
N4 Zn1 O1 C1 . . . . -153.8(4) ?
S1 Zn1 O1 C1 . . . . 101.5(4) ?
O1 Zn1 N1 C7 . . . . -18.6(4) ?
N5 Zn1 N1 C7 . . . . 86.4(4) ?
S1 Zn1 N1 C7 . . . . -168.2(4) ?
O1 Zn1 N1 N2 . . . . 169.6(3) ?
N5 Zn1 N1 N2 . . . . -85.5(3) ?
S1 Zn1 N1 N2 . . . . 19.9(3) ?
C7 N1 N2 C8 . . . . 172.2(4) ?
Zn1 N1 N2 C8 . . . . -14.9(5) ?
O1 Zn1 N4 C15 . . . . -73.6(4) ?
N5 Zn1 N4 C15 . . . . -178.8(4) ?
S1 Zn1 N4 C15 . . . . 75.7(4) ?
O1 Zn1 N4 C26 . . . . 101.0(3) ?
N5 Zn1 N4 C26 . . . . -4.3(3) ?
S1 Zn1 N4 C26 . . . . -109.7(3) ?
O1 Zn1 N5 C24 . . . . 95.4(4) ?
N1 Zn1 N5 C24 . . . . 3.2(4) ?
N4 Zn1 N5 C24 . . . . -178.0(4) ?
S1 Zn1 N5 C24 . . . . -82.8(4) ?
O1 Zn1 N5 C25 . . . . -83.3(3) ?
N1 Zn1 N5 C25 . . . . -175.5(3) ?
N4 Zn1 N5 C25 . . . . 3.3(3) ?
S1 Zn1 N5 C25 . . . . 98.5(3) ?
Zn1 O1 C1 C2 . . . . 156.0(3) ?
Zn1 O1 C1 C6 . . . . -24.9(6) ?
O1 C1 C2 C3 . . . . -178.3(4) ?
C6 C1 C2 C3 . . . . 2.5(7) ?
C1 C2 C3 O2 . . . . 178.1(4) ?
C1 C2 C3 C4 . . . . -2.6(8) ?
O2 C3 C4 C5 . . . . 179.7(5) ?
C2 C3 C4 C5 . . . . 0.3(8) ?
C3 C4 C5 C6 . . . . 2.0(8) ?
C4 C5 C6 C1 . . . . -2.1(8) ?
C4 C5 C6 C7 . . . . 176.5(5) ?
O1 C1 C6 C5 . . . . -179.3(4) ?
C2 C1 C6 C5 . . . . -0.2(7) ?
O1 C1 C6 C7 . . . . 2.2(7) ?
C2 C1 C6 C7 . . . . -178.7(4) ?
N2 N1 C7 C6 . . . . 177.8(4) ?
Zn1 N1 C7 C6 . . . . 5.5(7) ?
C5 C6 C7 N1 . . . . -170.8(5) ?
C1 C6 C7 N1 . . . . 7.7(8) ?
N1 N2 C8 N3 . . . . 177.6(4) ?
N1 N2 C8 S1 . . . . -4.2(6) ?
C9 N3 C8 N2 . . . . -2.7(7) ?
C9 N3 C8 S1 . . . . 178.8(4) ?
Zn1 S1 C8 N2 . . . . 16.5(4) ?
Zn1 S1 C8 N3 . . . . -165.2(3) ?
C8 N3 C9 C10 . . . . 33.2(7) ?
C8 N3 C9 C14 . . . . -151.2(5) ?
C14 C9 C10 C11 . . . . -0.9(7) ?
N3 C9 C10 C11 . . . . 174.7(4) ?
C9 C10 C11 C12 . . . . 1.4(7) ?
C10 C11 C12 C13 . . . . -0.5(8) ?
C11 C12 C13 C14 . . . . -0.9(8) ?
C12 C13 C14 C9 . . . . 1.4(7) ?
C10 C9 C14 C13 . . . . -0.5(7) ?
N3 C9 C14 C13 . . . . -176.3(4) ?
C26 N4 C15 C16 . . . . -1.2(7) ?
Zn1 N4 C15 C16 . . . . 173.0(3) ?
N4 C15 C16 C17 . . . . 1.1(7) ?
C15 C16 C17 C18 . . . . -0.5(7) ?
C16 C17 C18 C26 . . . . 0.2(7) ?
C16 C17 C18 C19 . . . . -178.2(5) ?
C26 C18 C19 C20 . . . . 3.6(7) ?
C17 C18 C19 C20 . . . . -178.1(5) ?
C18 C19 C20 C21 . . . . -3.3(7) ?
C19 C20 C21 C25 . . . . 0.3(7) ?
C19 C20 C21 C22 . . . . -177.2(5) ?
C25 C21 C22 C23 . . . . 0.8(7) ?
C20 C21 C22 C23 . . . . 178.3(4) ?
C21 C22 C23 C24 . . . . -1.5(7) ?
C25 N5 C24 C23 . . . . 0.9(7) ?
Zn1 N5 C24 C23 . . . . -177.7(3) ?
C22 C23 C24 N5 . . . . 0.7(7) ?
C24 N5 C25 C21 . . . . -1.7(6) ?
Zn1 N5 C25 C21 . . . . 177.1(3) ?
C24 N5 C25 C26 . . . . 179.2(4) ?
Zn1 N5 C25 C26 . . . . -2.0(5) ?
C22 C21 C25 N5 . . . . 0.9(7) ?
C20 C21 C25 N5 . . . . -176.8(4) ?
C22 C21 C25 C26 . . . . 180.0(4) ?
C20 C21 C25 C26 . . . . 2.3(7) ?
C15 N4 C26 C18 . . . . 0.9(6) ?
Zn1 N4 C26 C18 . . . . -174.4(3) ?
C15 N4 C26 C25 . . . . 179.8(4) ?
Zn1 N4 C26 C25 . . . . 4.6(5) ?
C17 C18 C26 N4 . . . . -0.3(6) ?
C19 C18 C26 N4 . . . . 178.0(4) ?
C17 C18 C26 C25 . . . . -179.3(4) ?
C19 C18 C26 C25 . . . . -0.9(6) ?
N5 C25 C26 N4 . . . . -1.8(6) ?
C21 C25 C26 N4 . . . . 179.0(4) ?
N5 C25 C26 C18 . . . . 177.2(4) ?
C21 C25 C26 C18 . . . . -2.0(6) ?
C31 N6 C27 C28 . . . . 0.2(7) ?
N6 C27 C28 C29 . . . . 0.8(8) ?
C27 C28 C29 C30 . . . . -1.4(7) ?
C27 C28 C29 C29 . . . 3_576 179.3(5) ?
C28 C29 C30 C31 . . . . 1.1(7) ?
C29 C29 C30 C31 3_576 . . . -179.6(5) ?
C27 N6 C31 C30 . . . . -0.5(7) ?
C29 C30 C31 N6 . . . . -0.1(8) ?
