#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008036.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_7008036
loop_
_publ_author_name
'Wong, Wallace W. H.'
'Curiel, David'
'Cowley, Andrew R.'
'Beer, Paul D.'
_publ_section_title
;
 Dinuclear zinc(II) dithiocarbamate macrocycles: ditopic receptors for
 a variety of guest molecules.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              359
_journal_page_last               364
_journal_paper_doi               10.1039/b415935g
_journal_year                    2005
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C50 H68 N6 S8 Zn2 '
_chemical_formula_sum            'C50 H68 N6 S8 Zn2'
_chemical_formula_weight         1140.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                110.2029(15)
_cell_angle_beta                 100.1626(15)
_cell_angle_gamma                115.6632(17)
_cell_formula_units_Z            1
_cell_length_a                   11.6711(4)
_cell_length_b                   11.9793(4)
_cell_length_c                   12.4675(4)
_cell_measurement_reflns_used    16123
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     1360.59(9)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16123
_diffrn_reflns_theta_full        27.410
_diffrn_reflns_theta_max         27.410
_diffrn_reflns_theta_min         5.121
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.62
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0956
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.003839
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.18 0.382 0.817
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0585
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0509
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4191
_reflns_number_total             6073
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b415935g.txt
_cod_data_source_block           receptor12_DABCO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_group' tag replaced with
'_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C50 H68 N6 S8 Zn2 '
_cod_database_code               7008036
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_disorder_group
Zn1 Zn 0.17620(4) 0.19475(4) 0.34593(3) 0.0283 1.0000 Uani .
S1 S 0.16159(9) 0.14266(9) 0.13256(7) 0.0342 1.0000 Uani .
S2 S 0.02525(8) 0.26143(10) 0.26628(8) 0.0362 1.0000 Uani .
C1 C 0.0741(3) 0.2274(3) 0.1411(3) 0.0269 1.0000 Uani .
N1 N 0.0455(3) 0.2667(3) 0.0568(2) 0.0282 1.0000 Uani .
C2 C 0.0894(3) 0.2401(3) -0.0493(3) 0.0303 1.0000 Uani .
C3 C 0.1991(3) 0.3755(3) -0.0404(3) 0.0283 1.0000 Uani .
C4 C 0.3190(3) 0.4710(3) 0.0628(3) 0.0302 1.0000 Uani .
C5 C 0.4255(3) 0.5929(3) 0.0684(3) 0.0270 1.0000 Uani .
C6 C 0.5504(3) 0.6921(3) 0.1739(3) 0.0292 1.0000 Uani .
C7 C 0.6531(3) 0.8087(3) 0.1777(3) 0.0279 1.0000 Uani .
C8 C 0.6340(3) 0.8295(4) 0.0723(3) 0.0320 1.0000 Uani .
C9 C 0.5148(4) 0.7353(4) -0.0317(3) 0.0347 1.0000 Uani .
C10 C 0.4071(3) 0.6154(3) -0.0361(3) 0.0294 1.0000 Uani .
C11 C 0.2822(4) 0.5159(4) -0.1418(3) 0.0352 1.0000 Uani .
C12 C 0.1813(3) 0.4001(4) -0.1433(3) 0.0344 1.0000 Uani .
C13 C 0.7881(3) 0.9126(3) 0.2889(3) 0.0305 1.0000 Uani .
C14 C -0.0262(3) 0.3422(4) 0.0627(3) 0.0342 1.0000 Uani .
C15 C -0.1693(4) 0.2538(4) -0.0409(3) 0.0364 1.0000 Uani .
C16 C -0.2704(4) 0.1268(4) -0.0336(4) 0.0445 1.0000 Uani .
C17 C -0.4075(4) 0.0352(5) -0.1447(4) 0.0578 1.0000 Uani .
S3 S 0.21656(10) 0.02254(9) 0.37052(8) 0.0379 1.0000 Uani .
S4 S 0.13026(8) 0.18682(9) 0.53198(8) 0.0312 1.0000 Uani .
C18 C 0.1955(3) 0.0805(3) 0.5088(3) 0.0261 1.0000 Uani .
N2 N 0.2318(3) 0.0456(3) 0.5939(2) 0.0295 1.0000 Uani .
C19 C 0.2888(4) -0.0446(4) 0.5727(3) 0.0413 1.0000 Uani .
C20 C 0.1802(5) -0.1998(5) 0.5049(5) 0.0557 1.0000 Uani .
C21 C 0.2437(7) -0.2885(6) 0.4637(6) 0.0811 1.0000 Uani .
C22 C 0.2894(8) -0.2795(7) 0.3556(6) 0.0908 1.0000 Uani .
N3 N 0.3786(3) 0.3846(3) 0.4423(2) 0.0273 0.5000 Uani -1
C23 C 0.4812(7) 0.3619(7) 0.4948(8) 0.0427 0.5000 Uani -1
C24 C 0.6245(7) 0.5000(7) 0.5655(9) 0.0498 0.5000 Uani -1
C25 C 0.3784(7) 0.4973(7) 0.5524(7) 0.0359 0.5000 Uani -1
C26 C 0.5215(7) 0.6335(7) 0.6174(7) 0.0437 0.5000 Uani -1
C27 C 0.4151(8) 0.4472(9) 0.3619(7) 0.0478 0.5000 Uani -1
C28 C 0.5596(8) 0.5801(9) 0.4285(7) 0.0572 0.5000 Uani -1
N4 N 0.6214(3) 0.6154(3) 0.5577(2) 0.0273 0.5000 Uani -1
H21 H 0.0074 0.1902 -0.1277 0.0318 1.0000 Uiso .
H22 H 0.1274 0.1793 -0.0508 0.0318 1.0000 Uiso .
H41 H 0.3315 0.4542 0.1360 0.0335 1.0000 Uiso .
H61 H 0.5638 0.6764 0.2477 0.0335 1.0000 Uiso .
H81 H 0.7084 0.9140 0.0737 0.0400 1.0000 Uiso .
H91 H 0.5039 0.7516 -0.1054 0.0425 1.0000 Uiso .
H111 H 0.2679 0.5306 -0.2161 0.0421 1.0000 Uiso .
H121 H 0.0936 0.3319 -0.2183 0.0362 1.0000 Uiso .
H131 H 0.8395 0.9986 0.2800 0.0340 1.0000 Uiso .
H132 H 0.8434 0.8683 0.2911 0.0340 1.0000 Uiso .
H141 H 0.0307 0.4287 0.0563 0.0396 1.0000 Uiso .
H142 H -0.0364 0.3699 0.1442 0.0396 1.0000 Uiso .
H151 H -0.2074 0.3150 -0.0364 0.0454 1.0000 Uiso .
H152 H -0.1595 0.2203 -0.1222 0.0454 1.0000 Uiso .
H161 H -0.2876 0.1599 0.0437 0.0508 1.0000 Uiso .
H162 H -0.2296 0.0692 -0.0310 0.0508 1.0000 Uiso .
H171 H -0.4713 -0.0473 -0.1366 0.0593 1.0000 Uiso .
H172 H -0.4494 0.0918 -0.1478 0.0593 1.0000 Uiso .
H173 H -0.3915 0.0011 -0.2226 0.0593 1.0000 Uiso .
H191 H 0.3487 -0.0217 0.6548 0.0518 1.0000 Uiso .
H192 H 0.3456 -0.0236 0.5227 0.0518 1.0000 Uiso .
H201 H 0.1351 -0.2255 0.5610 0.0679 1.0000 Uiso .
H202 H 0.1097 -0.2206 0.4301 0.0679 1.0000 Uiso .
H211 H 0.3260 -0.2540 0.5360 0.1022 1.0000 Uiso .
H212 H 0.1737 -0.3891 0.4361 0.1022 1.0000 Uiso .
H221 H 0.3296 -0.3387 0.3328 0.1188 1.0000 Uiso .
H222 H 0.3602 -0.1795 0.3823 0.1188 1.0000 Uiso .
H223 H 0.2078 -0.3146 0.2823 0.1188 1.0000 Uiso .
H231 H 0.4551 0.3256 0.5534 0.0396 0.5000 Uiso -1
H232 H 0.4855 0.2909 0.4267 0.0396 0.5000 Uiso -1
H241 H 0.6571 0.5235 0.6546 0.0489 0.5000 Uiso -1
H242 H 0.6900 0.4856 0.5293 0.0489 0.5000 Uiso -1
H251 H 0.3562 0.4620 0.6125 0.0336 0.5000 Uiso -1
H252 H 0.3078 0.5163 0.5204 0.0336 0.5000 Uiso -1
H261 H 0.5593 0.6590 0.7066 0.0390 0.5000 Uiso -1
H262 H 0.5128 0.7107 0.6111 0.0390 0.5000 Uiso -1
H271 H 0.3472 0.4721 0.3364 0.0419 0.5000 Uiso -1
H272 H 0.4118 0.3772 0.2868 0.0419 0.5000 Uiso -1
H281 H 0.5538 0.6603 0.4268 0.0457 0.5000 Uiso -1
H282 H 0.6193 0.5644 0.3845 0.0457 0.5000 Uiso -1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'S   ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
'Zn  ' 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Zn1 . S2 . 73.60(3) yes
S1 . Zn1 . S3 . 101.96(3) yes
S2 . Zn1 . S3 . 151.56(4) yes
S1 . Zn1 . S4 . 164.69(3) yes
S2 . Zn1 . S4 . 103.06(3) yes
S3 . Zn1 . S4 . 73.63(3) yes
S1 . Zn1 . N3 . 97.77(7) yes
S2 . Zn1 . N3 . 105.34(7) yes
S3 . Zn1 . N3 . 103.09(7) yes
S4 . Zn1 . N3 . 97.52(7) yes
S1 . Zn1 . N4 2_666 97.77(7) yes
S2 . Zn1 . N4 2_666 105.34(7) yes
S3 . Zn1 . N4 2_666 103.09(7) yes
S4 . Zn1 . N4 2_666 97.52(7) yes
Zn1 . S1 . C1 . 83.71(11) yes
Zn1 . S2 . C1 . 84.76(11) yes
S1 . C1 . S2 . 116.42(18) yes
S1 . C1 . N1 . 122.4(2) yes
S2 . C1 . N1 . 121.2(2) yes
C1 . N1 . C2 . 121.4(3) yes
C1 . N1 . C14 . 123.8(3) yes
C2 . N1 . C14 . 114.8(3) yes
N1 . C2 . C3 . 112.2(2) yes
N1 . C2 . H21 . 108.795 no
C3 . C2 . H21 . 108.795 no
N1 . C2 . H22 . 108.795 no
C3 . C2 . H22 . 108.795 no
H21 . C2 . H22 . 109.467 no
C2 . C3 . C4 . 121.5(3) yes
C2 . C3 . C12 . 119.4(3) yes
C4 . C3 . C12 . 119.0(3) yes
C3 . C4 . C5 . 121.7(3) yes
C3 . C4 . H41 . 119.130 no
C5 . C4 . H41 . 119.130 no
C4 . C5 . C6 . 122.5(3) yes
C4 . C5 . C10 . 118.7(3) yes
C6 . C5 . C10 . 118.9(3) yes
C5 . C6 . C7 . 121.9(3) yes
C5 . C6 . H61 . 119.061 no
C7 . C6 . H61 . 119.061 no
C6 . C7 . C8 . 118.8(3) yes
C6 . C7 . C13 . 122.0(3) yes
C8 . C7 . C13 . 119.2(3) yes
C7 . C8 . C9 . 120.9(3) yes
C7 . C8 . H81 . 119.534 no
C9 . C8 . H81 . 119.534 no
C8 . C9 . C10 . 120.8(3) yes
C8 . C9 . H91 . 119.600 no
C10 . C9 . H91 . 119.601 no
C5 . C10 . C9 . 118.7(3) yes
C5 . C10 . C11 . 118.8(3) yes
C9 . C10 . C11 . 122.4(3) yes
C10 . C11 . C12 . 120.8(3) yes
C10 . C11 . H111 . 119.610 no
C12 . C11 . H111 . 119.610 no
C3 . C12 . C11 . 121.0(3) yes
C3 . C12 . H121 . 119.518 no
C11 . C12 . H121 . 119.518 no
C7 . C13 . N2 2_666 112.4(3) yes
C7 . C13 . H131 . 108.727 no
N2 2_666 C13 . H131 . 108.727 no
C7 . C13 . H132 . 108.727 no
N2 2_666 C13 . H132 . 108.727 no
H131 . C13 . H132 . 109.467 no
N1 . C14 . C15 . 113.0(3) yes
N1 . C14 . H141 . 108.591 no
C15 . C14 . H141 . 108.591 no
N1 . C14 . H142 . 108.592 no
C15 . C14 . H142 . 108.591 no
H141 . C14 . H142 . 109.467 no
C14 . C15 . C16 . 113.8(3) yes
C14 . C15 . H151 . 108.387 no
C16 . C15 . H151 . 108.387 no
C14 . C15 . H152 . 108.387 no
C16 . C15 . H152 . 108.387 no
H151 . C15 . H152 . 109.467 no
C15 . C16 . C17 . 111.8(4) yes
C15 . C16 . H161 . 108.878 no
C17 . C16 . H161 . 108.878 no
C15 . C16 . H162 . 108.878 no
C17 . C16 . H162 . 108.879 no
H161 . C16 . H162 . 109.467 no
C16 . C17 . H171 . 109.466 no
C16 . C17 . H172 . 109.467 no
H171 . C17 . H172 . 109.476 no
C16 . C17 . H173 . 109.466 no
H171 . C17 . H173 . 109.475 no
H172 . C17 . H173 . 109.476 no
Zn1 . S3 . C18 . 85.09(11) yes
Zn1 . S4 . C18 . 82.63(11) yes
S3 . C18 . S4 . 117.07(18) yes
S3 . C18 . N2 . 120.6(2) yes
S4 . C18 . N2 . 122.3(2) yes
C13 2_666 N2 . C18 . 123.1(3) yes
C13 2_666 N2 . C19 . 115.4(3) yes
C18 . N2 . C19 . 121.4(3) yes
N2 . C19 . C20 . 113.6(3) yes
N2 . C19 . H191 . 108.443 no
C20 . C19 . H191 . 108.443 no
N2 . C19 . H192 . 108.443 no
C20 . C19 . H192 . 108.443 no
H191 . C19 . H192 . 109.467 no
C19 . C20 . C21 . 111.2(4) yes
C19 . C20 . H201 . 109.048 no
C21 . C20 . H201 . 109.047 no
C19 . C20 . H202 . 109.048 no
C21 . C20 . H202 . 109.047 no
H201 . C20 . H202 . 109.466 no
C20 . C21 . C22 . 112.9(5) yes
C20 . C21 . H211 . 108.612 no
C22 . C21 . H211 . 108.613 no
C20 . C21 . H212 . 108.612 no
C22 . C21 . H212 . 108.612 no
H211 . C21 . H212 . 109.467 no
C21 . C22 . H221 . 109.468 no
C21 . C22 . H222 . 109.466 no
H221 . C22 . H222 . 109.473 no
C21 . C22 . H223 . 109.469 no
H221 . C22 . H223 . 109.477 no
H222 . C22 . H223 . 109.475 no
Zn1 . N3 . C23 . 112.1(3) yes
Zn1 . N3 . C25 . 109.6(3) yes
C23 . N3 . C25 . 106.6(5) yes
Zn1 . N3 . C27 . 110.9(3) yes
C23 . N3 . C27 . 112.0(5) yes
C25 . N3 . C27 . 105.3(5) yes
N3 . C23 . C24 . 111.1(5) yes
N3 . C23 . H231 . 109.064 no
C24 . C23 . H231 . 109.066 no
N3 . C23 . H232 . 109.063 no
C24 . C23 . H232 . 109.063 no
H231 . C23 . H232 . 109.467 no
C23 . C24 . N4 . 112.1(6) yes
C23 . C24 . H241 . 108.805 no
N4 . C24 . H241 . 108.805 no
C23 . C24 . H242 . 108.808 no
N4 . C24 . H242 . 108.808 no
H241 . C24 . H242 . 109.467 no
N3 . C25 . C26 . 109.1(5) yes
N3 . C25 . H251 . 109.570 no
C26 . C25 . H251 . 109.571 no
N3 . C25 . H252 . 109.571 no
C26 . C25 . H252 . 109.571 no
N4 2_666 C25 . H252 . 109.571 no
C25 . C26 . N4 . 111.2(5) yes
C25 . C26 . H261 . 109.040 no
N4 . C26 . H261 . 109.040 no
C25 . C26 . H262 . 109.040 no
N4 . C26 . H262 . 109.041 no
H261 . C26 . H262 . 109.466 no
N3 . C27 . C28 . 111.2(5) yes
N3 . C27 . H271 . 109.034 no
C28 . C27 . H271 . 109.033 no
N3 . C27 . H272 . 109.032 no
C28 . C27 . H272 . 109.033 no
H271 . C27 . H272 . 109.467 no
C27 . C28 . N4 . 111.8(6) yes
C27 . C28 . H281 . 108.894 no
N4 . C28 . H281 . 108.894 no
C27 . C28 . H282 . 108.893 no
N4 . C28 . H282 . 108.892 no
H281 . C28 . H282 . 109.467 no
Zn1 2_666 N4 . C24 . 111.1(3) yes
Zn1 2_666 N4 . C26 . 110.7(3) yes
C24 . N4 . C26 . 105.9(5) yes
Zn1 2_666 N4 . C28 . 112.2(3) yes
C24 . N4 . C28 . 111.0(6) yes
C26 . N4 . C28 . 105.5(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . S1 . 2.4691(9) yes
Zn1 . S2 . 2.4244(9) yes
Zn1 . S3 . 2.4081(10) yes
Zn1 . S4 . 2.4948(9) yes
Zn1 . N3 . 2.157(2) yes
Zn1 . N4 2_666 2.157(2) yes
S1 . C1 . 1.716(3) yes
S2 . C1 . 1.733(3) yes
C1 . N1 . 1.339(4) yes
N1 . C2 . 1.484(4) yes
N1 . C14 . 1.468(4) yes
C2 . C3 . 1.520(4) yes
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C3 . C4 . 1.372(4) yes
C3 . C12 . 1.413(5) yes
C4 . C5 . 1.418(4) yes
C4 . H41 . 1.000 no
C5 . C6 . 1.418(4) yes
C5 . C10 . 1.417(4) yes
C6 . C7 . 1.370(5) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.418(5) yes
C7 . C13 . 1.515(4) yes
C8 . C9 . 1.372(5) yes
C8 . H81 . 1.000 no
C9 . C10 . 1.416(5) yes
C9 . H91 . 1.000 no
C10 . C11 . 1.419(4) yes
C11 . C12 . 1.368(5) yes
C11 . H111 . 1.000 no
C12 . H121 . 1.000 no
C13 . N2 2_666 1.468(4) yes
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C14 . C15 . 1.530(5) yes
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C15 . C16 . 1.515(5) yes
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C16 . C17 . 1.526(5) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
S3 . C18 . 1.728(3) yes
S4 . C18 . 1.717(3) yes
C18 . N2 . 1.334(4) yes
N2 . C19 . 1.473(5) yes
C19 . C20 . 1.508(6) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C20 . C21 . 1.543(7) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C21 . C22 . 1.554(10) yes
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C22 . H223 . 1.000 no
N3 . C23 . 1.436(8) yes
N3 . C25 . 1.558(7) yes
N3 . C27 . 1.464(8) yes
C23 . C24 . 1.545(9) yes
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C24 . N4 . 1.434(8) yes
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C25 . C26 . 1.535(9) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C26 . N4 . 1.541(7) yes
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C27 . C28 . 1.528(9) yes
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C28 . N4 . 1.465(7) yes
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
