#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008035.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_7008035
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_absolute_configuration ad
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C26 H52 N6 S8 Zn2 '
_chemical_formula_sum            'C26 H52 N6 S8 Zn2'
_chemical_formula_weight         836.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7324(3)
_cell_length_b                   7.2463(2)
_cell_length_c                   24.1595(4)
_cell_measurement_reflns_used    27083
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3804.63(13)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.041
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27083
_diffrn_reflns_theta_full        27.485
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         5.158
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1752.
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.00
_refine_ls_abs_structure_details 'Flack, 3512 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.486(10)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0987
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6946
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.018784
_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:
0.496 0.0705 0.181
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0438
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0365
_reflns_limit_h_max              28
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              -31
_reflns_number_gt                6946
_reflns_number_total             7927
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b415935g.txt
_cod_data_source_block           receptor16_DABCO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_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 'Orthorhombic' changed to 'orthorhombic'
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 c a 21 '
_cod_original_formula_sum        ' C26 H52 N6 S8 Zn2 '
_cod_database_code               7008035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,z+1/2
x+1/2,-y,z
-x,-y,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_occupancy
_atom_site_adp_type
_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 0.571590(17) 0.55236(5) 0.24882(3) 0.0248 1.0000 Uani . . . . .
S1 S 0.46307(4) 0.41730(12) 0.24114(5) 0.0305 1.0000 Uani . . . . .
S2 S 0.50297(4) 0.77099(12) 0.28894(5) 0.0315 1.0000 Uani . . . . .
C1 C 0.44325(16) 0.6268(5) 0.26920(15) 0.0266 1.0000 Uani . . . . .
N1 N 0.38494(14) 0.6749(5) 0.27629(14) 0.0325 1.0000 Uani . . . . .
C2 C 0.33429(18) 0.5524(6) 0.2589(2) 0.0404 1.0000 Uani . . . . .
C3 C 0.3194(2) 0.5658(8) 0.1979(2) 0.0597 1.0000 Uani . . . . .
C4 C 0.3664(2) 0.8488(6) 0.30342(18) 0.0409 1.0000 Uani . . . . .
C5 C 0.3338(3) 0.9817(7) 0.2660(2) 0.0552 1.0000 Uani . . . . .
S3 S 0.66461(5) 0.75861(13) 0.23221(5) 0.0345 1.0000 Uani . . . . .
S4 S 0.60539(4) 0.48980(13) 0.15801(5) 0.0322 1.0000 Uani . . . . .
C6 C 0.65885(15) 0.6635(5) 0.16722(15) 0.0246 1.0000 Uani . . . . .
N2 N 0.69406(16) 0.7212(4) 0.12573(13) 0.0316 1.0000 Uani . . . . .
C7 C 0.7371(2) 0.8771(6) 0.13338(18) 0.0447 1.0000 Uani . . . . .
C8 C 0.7051(3) 1.0610(7) 0.1251(2) 0.0644 1.0000 Uani . . . . .
C9 C 0.6901(2) 0.6492(6) 0.06891(16) 0.0383 1.0000 Uani . . . . .
C10 C 0.7432(3) 0.5261(7) 0.0540(2) 0.0551 1.0000 Uani . . . . .
N3 N 0.60816(13) 0.3728(4) 0.30995(12) 0.0226 0.520(8) Uani . U P . 1
C11 C 0.5605(4) 0.3305(17) 0.3535(4) 0.0577 0.520(8) Uani . U P . 1
C12 C 0.5886(4) 0.214(2) 0.4003(5) 0.0746 0.520(8) Uani . U P . 1
C13 C 0.6596(4) 0.4678(11) 0.3423(4) 0.0391 0.520(8) Uani . U P . 1
C14 C 0.6881(5) 0.3343(11) 0.3855(4) 0.0532 0.520(8) Uani . U P . 1
C15 C 0.6322(5) 0.2051(11) 0.2874(3) 0.0477 0.520(8) Uani . U P . 1
C16 C 0.6531(6) 0.0726(12) 0.3330(4) 0.0569 0.520(8) Uani . U P . 1
N4 N 0.65245(13) 0.1574(4) 0.38570(11) 0.0221 0.520(8) Uani . U P . 1
Zn2 Zn 0.688501(18) -0.02087(5) 0.44729(4) 0.0260 1.0000 Uani . . . . .
S5 S 0.79746(4) 0.09403(13) 0.45881(5) 0.0321 1.0000 Uani . . . . .
S6 S 0.75491(5) -0.24442(14) 0.40417(6) 0.0394 1.0000 Uani . . . . .
C17 C 0.81544(17) -0.1079(5) 0.42524(15) 0.0285 1.0000 Uani . . . . .
N5 N 0.87343(15) -0.1571(5) 0.41694(14) 0.0334 1.0000 Uani . . . . .
C18 C 0.92532(17) -0.0411(6) 0.4358(2) 0.0414 1.0000 Uani . . . . .
C19 C 0.9431(3) -0.0751(8) 0.4949(3) 0.0637 1.0000 Uani . . . . .
C20 C 0.8898(2) -0.3291(7) 0.3872(2) 0.0500 1.0000 Uani . . . . .
C21 C 0.9160(3) -0.4778(7) 0.4225(3) 0.0703 1.0000 Uani . . . . .
S7 S 0.59624(6) -0.23315(15) 0.46296(6) 0.0490 1.0000 Uani . . . . .
S8 S 0.64739(4) 0.05811(15) 0.53496(5) 0.0353 1.0000 Uani . . . . .
C22 C 0.59797(18) -0.1259(5) 0.52718(16) 0.0326 1.0000 Uani . . . . .
N6 N 0.56214(18) -0.1828(5) 0.56831(15) 0.0406 1.0000 Uani . . . . .
C23 C 0.5185(3) -0.3431(8) 0.5601(2) 0.0642 1.0000 Uani . . . . .
C24 C 0.5481(4) -0.5200(9) 0.5736(3) 0.0856 1.0000 Uani . . . . .
C25 C 0.5639(3) -0.0994(8) 0.62377(18) 0.0543 1.0000 Uani . . . . .
C26 C 0.5058(4) -0.0054(11) 0.6384(3) 0.0812 1.0000 Uani . . . . .
N7 N 0.65245(13) 0.1574(4) 0.38570(11) 0.0221 0.480(8) Uani . U P . 2
C27 C 0.7003(4) 0.2055(18) 0.3420(4) 0.0570 0.480(8) Uani . U P . 2
C28 C 0.6727(5) 0.328(2) 0.2968(5) 0.0747 0.480(8) Uani . U P . 2
C29 C 0.6031(5) 0.0594(13) 0.3530(4) 0.0457 0.480(8) Uani . U P . 2
C30 C 0.5742(5) 0.1928(13) 0.3094(5) 0.0555 0.480(8) Uani . U P . 2
C31 C 0.6277(6) 0.3187(13) 0.4073(4) 0.0466 0.480(8) Uani . U P . 2
C32 C 0.6039(7) 0.4557(14) 0.3615(4) 0.0586 0.480(8) Uani . U P . 2
N8 N 0.60816(13) 0.3728(4) 0.30995(12) 0.0226 0.480(8) Uani . U P . 2
H21 H 0.3462 0.4221 0.2674 0.0484 1.0000 Uiso . . . . .
H22 H 0.2966 0.5858 0.2805 0.0484 1.0000 Uiso . . . . .
H31 H 0.2848 0.4797 0.1889 0.0716 1.0000 Uiso . . . . .
H32 H 0.3565 0.5314 0.1757 0.0716 1.0000 Uiso . . . . .
H33 H 0.3069 0.6951 0.1888 0.0716 1.0000 Uiso . . . . .
H41 H 0.4042 0.9105 0.3180 0.0490 1.0000 Uiso . . . . .
H42 H 0.3383 0.8180 0.3349 0.0490 1.0000 Uiso . . . . .
H51 H 0.3228 1.0955 0.2873 0.0663 1.0000 Uiso . . . . .
H52 H 0.3614 1.0155 0.2345 0.0663 1.0000 Uiso . . . . .
H53 H 0.2955 0.9230 0.2514 0.0663 1.0000 Uiso . . . . .
H71 H 0.7713 0.8659 0.1059 0.0536 1.0000 Uiso . . . . .
H72 H 0.7543 0.8721 0.1717 0.0536 1.0000 Uiso . . . . .
H81 H 0.7353 1.1634 0.1306 0.0773 1.0000 Uiso . . . . .
H82 H 0.6879 1.0673 0.0868 0.0773 1.0000 Uiso . . . . .
H83 H 0.6709 1.0735 0.1526 0.0773 1.0000 Uiso . . . . .
H91 H 0.6893 0.7558 0.0426 0.0460 1.0000 Uiso . . . . .
H92 H 0.6511 0.5770 0.0652 0.0460 1.0000 Uiso . . . . .
H101 H 0.7381 0.4813 0.0151 0.0662 1.0000 Uiso . . . . .
H102 H 0.7825 0.5970 0.0572 0.0662 1.0000 Uiso . . . . .
H103 H 0.7443 0.4181 0.0798 0.0662 1.0000 Uiso . . . . .
H111 H 0.5446 0.4489 0.3693 0.0692 0.5203 Uiso . . . . 1
H112 H 0.5258 0.2604 0.3363 0.0692 0.5203 Uiso . . . . 1
H121 H 0.5896 0.2891 0.4351 0.0895 0.5203 Uiso . . . . 1
H122 H 0.5629 0.1017 0.4062 0.0895 0.5203 Uiso . . . . 1
H131 H 0.6924 0.5085 0.3159 0.0469 0.5203 Uiso . . . . 1
H132 H 0.6424 0.5778 0.3619 0.0469 0.5203 Uiso . . . . 1
H141 H 0.7320 0.3085 0.3755 0.0638 0.5203 Uiso . . . . 1
H142 H 0.6864 0.3919 0.4231 0.0638 0.5203 Uiso . . . . 1
H151 H 0.6682 0.2349 0.2632 0.0572 0.5203 Uiso . . . . 1
H152 H 0.5995 0.1438 0.2648 0.0572 0.5203 Uiso . . . . 1
H161 H 0.6959 0.0302 0.3247 0.0682 0.5203 Uiso . . . . 1
H162 H 0.6248 -0.0361 0.3337 0.0682 0.5203 Uiso . . . . 1
H181 H 0.9618 -0.0673 0.4117 0.0496 1.0000 Uiso . . . . .
H182 H 0.9133 0.0915 0.4318 0.0496 1.0000 Uiso . . . . .
H191 H 0.9783 0.0071 0.5051 0.0765 1.0000 Uiso . . . . .
H192 H 0.9557 -0.2070 0.4995 0.0765 1.0000 Uiso . . . . .
H193 H 0.9072 -0.0482 0.5195 0.0765 1.0000 Uiso . . . . .
H201 H 0.9208 -0.2975 0.3581 0.0600 1.0000 Uiso . . . . .
H202 H 0.8517 -0.3779 0.3692 0.0600 1.0000 Uiso . . . . .
H211 H 0.9257 -0.5879 0.3991 0.0844 1.0000 Uiso . . . . .
H212 H 0.9546 -0.4325 0.4405 0.0844 1.0000 Uiso . . . . .
H213 H 0.8855 -0.5130 0.4516 0.0844 1.0000 Uiso . . . . .
H231 H 0.4819 -0.3258 0.5845 0.0770 1.0000 Uiso . . . . .
H232 H 0.5050 -0.3457 0.5205 0.0770 1.0000 Uiso . . . . .
H241 H 0.5181 -0.6228 0.5677 0.1027 1.0000 Uiso . . . . .
H242 H 0.5615 -0.5188 0.6132 0.1027 1.0000 Uiso . . . . .
H243 H 0.5846 -0.5387 0.5491 0.1027 1.0000 Uiso . . . . .
H251 H 0.5718 -0.1988 0.6516 0.0651 1.0000 Uiso . . . . .
H252 H 0.5981 -0.0071 0.6250 0.0651 1.0000 Uiso . . . . .
H261 H 0.5094 0.0487 0.6764 0.0974 1.0000 Uiso . . . . .
H262 H 0.4712 -0.0964 0.6377 0.0974 1.0000 Uiso . . . . .
H263 H 0.4975 0.0953 0.6111 0.0974 1.0000 Uiso . . . . .
H271 H 0.7351 0.2727 0.3600 0.0684 0.4797 Uiso . . . . 2
H272 H 0.7159 0.0890 0.3249 0.0684 0.4797 Uiso . . . . 2
H281 H 0.6970 0.4443 0.2941 0.0897 0.4797 Uiso . . . . 2
H282 H 0.6743 0.2607 0.2607 0.0897 0.4797 Uiso . . . . 2
H291 H 0.6216 -0.0489 0.3335 0.0549 0.4797 Uiso . . . . 2
H292 H 0.5702 0.0157 0.3788 0.0549 0.4797 Uiso . . . . 2
H301 H 0.5772 0.1361 0.2718 0.0667 0.4797 Uiso . . . . 2
H302 H 0.5300 0.2147 0.3187 0.0667 0.4797 Uiso . . . . 2
H311 H 0.6601 0.3825 0.4295 0.0559 0.4797 Uiso . . . . 2
H312 H 0.5924 0.2855 0.4319 0.0559 0.4797 Uiso . . . . 2
H321 H 0.6295 0.5703 0.3620 0.0703 0.4797 Uiso . . . . 2
H322 H 0.5600 0.4884 0.3692 0.0703 0.4797 Uiso . . . . 2
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 . 72.96(3) yes
S1 . Zn1 . S3 . 160.82(4) yes
S2 . Zn1 . S3 . 99.84(4) yes
S1 . Zn1 . S4 . 98.40(3) yes
S2 . Zn1 . S4 . 134.56(4) yes
S3 . Zn1 . S4 . 73.67(3) yes
S1 . Zn1 . N3 . 99.26(8) yes
S2 . Zn1 . N3 . 111.04(8) yes
S3 . Zn1 . N3 . 99.92(8) yes
S4 . Zn1 . N3 . 114.39(8) yes
S1 . Zn1 . N8 . 99.26(8) yes
S2 . Zn1 . N8 . 111.04(8) yes
S3 . Zn1 . N8 . 99.92(8) yes
S4 . Zn1 . N8 . 114.39(8) yes
Zn1 . S1 . C1 . 82.22(13) yes
Zn1 . S2 . C1 . 87.46(12) yes
S1 . C1 . S2 . 117.0(2) yes
S1 . C1 . N1 . 121.6(3) yes
S2 . C1 . N1 . 121.4(3) yes
C1 . N1 . C2 . 121.2(3) yes
C1 . N1 . C4 . 122.9(3) yes
C2 . N1 . C4 . 115.9(3) yes
N1 . C2 . C3 . 113.5(4) yes
N1 . C2 . H21 . 108.456 no
C3 . C2 . H21 . 108.456 no
N1 . C2 . H22 . 108.454 no
C3 . C2 . H22 . 108.455 no
H21 . C2 . H22 . 109.466 no
C2 . C3 . H31 . 109.467 no
C2 . C3 . H32 . 109.467 no
H31 . C3 . H32 . 109.475 no
C2 . C3 . H33 . 109.467 no
H31 . C3 . H33 . 109.474 no
H32 . C3 . H33 . 109.476 no
N1 . C4 . C5 . 114.2(4) yes
N1 . C4 . H41 . 108.276 no
C5 . C4 . H41 . 108.277 no
N1 . C4 . H42 . 108.276 no
C5 . C4 . H42 . 108.275 no
H41 . C4 . H42 . 109.467 no
C4 . C5 . H51 . 109.465 no
C4 . C5 . H52 . 109.464 no
H51 . C5 . H52 . 109.476 no
C4 . C5 . H53 . 109.467 no
H51 . C5 . H53 . 109.478 no
H52 . C5 . H53 . 109.477 no
Zn1 . S3 . C6 . 81.42(12) yes
Zn1 . S4 . C6 . 87.11(12) yes
S3 . C6 . S4 . 117.3(2) yes
S3 . C6 . N2 . 121.4(3) yes
S4 . C6 . N2 . 121.3(3) yes
C6 . N2 . C7 . 120.7(3) yes
C6 . N2 . C9 . 123.9(3) yes
C7 . N2 . C9 . 115.2(3) yes
N2 . C7 . C8 . 111.4(4) yes
N2 . C7 . H71 . 108.990 no
C8 . C7 . H71 . 108.988 no
N2 . C7 . H72 . 108.989 no
C8 . C7 . H72 . 108.988 no
H71 . C7 . H72 . 109.466 no
C7 . C8 . H81 . 109.468 no
C7 . C8 . H82 . 109.467 no
H81 . C8 . H82 . 109.477 no
C7 . C8 . H83 . 109.466 no
H81 . C8 . H83 . 109.474 no
H82 . C8 . H83 . 109.475 no
N2 . C9 . C10 . 112.9(4) yes
N2 . C9 . H91 . 108.610 no
C10 . C9 . H91 . 108.610 no
N2 . C9 . H92 . 108.608 no
C10 . C9 . H92 . 108.609 no
H91 . C9 . H92 . 109.466 no
C9 . C10 . H101 . 109.464 no
C9 . C10 . H102 . 109.466 no
H101 . C10 . H102 . 109.476 no
C9 . C10 . H103 . 109.467 no
H101 . C10 . H103 . 109.475 no
H102 . C10 . H103 . 109.479 no
Zn1 . N3 . C11 . 110.7(3) yes
Zn1 . N3 . C13 . 110.7(3) yes
C11 . N3 . C13 . 103.7(6) yes
Zn1 . N3 . C15 . 113.1(3) yes
C11 . N3 . C15 . 110.2(7) yes
C13 . N3 . C15 . 108.1(6) yes
N3 . C11 . C12 . 110.6(6) yes
N3 . C11 . H111 . 109.192 no
C12 . C11 . H111 . 109.187 no
N3 . C11 . H112 . 109.193 no
C12 . C11 . H112 . 109.199 no
H111 . C11 . H112 . 109.467 no
C11 . C12 . N4 . 110.4(7) yes
C11 . C12 . H121 . 109.258 no
N4 . C12 . H121 . 109.256 no
C11 . C12 . H122 . 109.241 no
N4 . C12 . H122 . 109.239 no
N3 . C13 . C14 . 110.8(6) yes
N3 . C13 . H131 . 109.136 no
C14 . C13 . H131 . 109.140 no
N3 . C13 . H132 . 109.135 no
C14 . C13 . H132 . 109.140 no
H131 . C13 . H132 . 109.466 no
C13 . C14 . N4 . 109.2(6) yes
C13 . C14 . H141 . 109.542 no
N4 . C14 . H141 . 109.545 no
C13 . C14 . H142 . 109.541 no
N4 . C14 . H142 . 109.544 no
N7 . C14 . H142 . 109.544 no
H141 . C14 . H142 . 109.467 no
N3 . C15 . C16 . 111.4(6) yes
N3 . C15 . H151 . 108.975 no
C16 . C15 . H151 . 108.979 no
N3 . C15 . H152 . 108.978 no
C16 . C15 . H152 . 108.976 no
H151 . C15 . H152 . 109.468 no
C15 . C16 . N4 . 111.9(6) yes
C15 . C16 . H161 . 108.848 no
N4 . C16 . H161 . 108.848 no
C15 . C16 . H162 . 108.856 no
N4 . C16 . H162 . 108.858 no
H161 . C16 . H162 . 109.468 no
C12 . N4 . C14 . 104.2(8) yes
C12 . N4 . C16 . 110.0(8) yes
C14 . N4 . C16 . 111.4(7) yes
C12 . N4 . Zn2 . 110.3(4) yes
C14 . N4 . Zn2 . 109.4(4) yes
C16 . N4 . Zn2 . 111.3(4) yes
N4 . Zn2 . S5 . 102.88(8) yes
N4 . Zn2 . S6 . 109.15(9) yes
S5 . Zn2 . S6 . 72.98(3) yes
N4 . Zn2 . S7 . 100.42(8) yes
S5 . Zn2 . S7 . 156.61(4) yes
S6 . Zn2 . S7 . 97.44(4) yes
N4 . Zn2 . S8 . 109.93(8) yes
S5 . Zn2 . S8 . 100.10(4) yes
S6 . Zn2 . S8 . 140.87(4) yes
S7 . Zn2 . S8 . 73.57(4) yes
S5 . Zn2 . N7 . 102.88(8) yes
S6 . Zn2 . N7 . 109.15(9) yes
S7 . Zn2 . N7 . 100.42(8) yes
S8 . Zn2 . N7 . 109.93(8) yes
Zn2 . S5 . C17 . 83.13(13) yes
Zn2 . S6 . C17 . 86.76(13) yes
S5 . C17 . S6 . 117.1(2) yes
S5 . C17 . N5 . 121.1(3) yes
S6 . C17 . N5 . 121.8(3) yes
C17 . N5 . C18 . 121.7(3) yes
C17 . N5 . C20 . 121.9(4) yes
C18 . N5 . C20 . 116.4(3) yes
N5 . C18 . C19 . 113.3(4) yes
N5 . C18 . H181 . 108.500 no
C19 . C18 . H181 . 108.500 no
N5 . C18 . H182 . 108.500 no
C19 . C18 . H182 . 108.500 no
H181 . C18 . H182 . 109.468 no
C18 . C19 . H191 . 109.468 no
C18 . C19 . H192 . 109.466 no
H191 . C19 . H192 . 109.477 no
C18 . C19 . H193 . 109.466 no
H191 . C19 . H193 . 109.477 no
H192 . C19 . H193 . 109.474 no
N5 . C20 . C21 . 115.0(4) yes
N5 . C20 . H201 . 108.073 no
C21 . C20 . H201 . 108.075 no
N5 . C20 . H202 . 108.073 no
C21 . C20 . H202 . 108.072 no
H201 . C20 . H202 . 109.467 no
C20 . C21 . H211 . 109.468 no
C20 . C21 . H212 . 109.467 no
H211 . C21 . H212 . 109.473 no
C20 . C21 . H213 . 109.470 no
H211 . C21 . H213 . 109.476 no
H212 . C21 . H213 . 109.474 no
Zn2 . S7 . C22 . 81.13(13) yes
Zn2 . S8 . C22 . 87.17(14) yes
S7 . C22 . S8 . 117.2(2) yes
S7 . C22 . N6 . 121.1(3) yes
S8 . C22 . N6 . 121.6(3) yes
C22 . N6 . C23 . 120.5(4) yes
C22 . N6 . C25 . 122.6(4) yes
C23 . N6 . C25 . 116.9(4) yes
N6 . C23 . C24 . 111.5(6) yes
N6 . C23 . H231 . 108.955 no
C24 . C23 . H231 . 108.957 no
N6 . C23 . H232 . 108.956 no
C24 . C23 . H232 . 108.956 no
H231 . C23 . H232 . 109.467 no
C23 . C24 . H241 . 109.465 no
C23 . C24 . H242 . 109.464 no
H241 . C24 . H242 . 109.477 no
C23 . C24 . H243 . 109.465 no
H241 . C24 . H243 . 109.480 no
H242 . C24 . H243 . 109.477 no
N6 . C25 . C26 . 112.7(5) yes
N6 . C25 . H251 . 108.654 no
C26 . C25 . H251 . 108.651 no
N6 . C25 . H252 . 108.653 no
C26 . C25 . H252 . 108.647 no
H251 . C25 . H252 . 109.467 no
C25 . C26 . H261 . 109.474 no
C25 . C26 . H262 . 109.464 no
H261 . C26 . H262 . 109.473 no
C25 . C26 . H263 . 109.470 no
H261 . C26 . H263 . 109.479 no
H262 . C26 . H263 . 109.467 no
Zn2 . N7 . C27 . 112.0(4) yes
Zn2 . N7 . C29 . 110.1(4) yes
C27 . N7 . C29 . 103.3(7) yes
Zn2 . N7 . C31 . 113.1(4) yes
C27 . N7 . C31 . 109.4(7) yes
C29 . N7 . C31 . 108.5(7) yes
N7 . C27 . C28 . 111.1(6) yes
N7 . C27 . H271 . 109.063 no
C28 . C27 . H271 . 109.065 no
N7 . C27 . H272 . 109.068 no
C28 . C27 . H272 . 109.067 no
H271 . C27 . H272 . 109.468 no
C27 . C28 . N8 . 110.4(7) yes
C27 . C28 . H281 . 109.236 no
N8 . C28 . H281 . 109.235 no
N3 . C28 . H282 . 109.240 no
C27 . C28 . H282 . 109.238 no
N8 . C28 . H282 . 109.240 no
H281 . C28 . H282 . 109.467 no
N7 . C29 . C30 . 110.3(6) yes
N7 . C29 . H291 . 109.257 no
C30 . C29 . H291 . 109.259 no
N7 . C29 . H292 . 109.262 no
C30 . C29 . H292 . 109.255 no
H291 . C29 . H292 . 109.467 no
C29 . C30 . N8 . 109.6(6) yes
C29 . C30 . H301 . 109.438 no
N8 . C30 . H301 . 109.436 no
C29 . C30 . H302 . 109.447 no
N8 . C30 . H302 . 109.449 no
H301 . C30 . H302 . 109.466 no
N7 . C31 . C32 . 113.2(7) yes
N7 . C31 . H311 . 108.524 no
C32 . C31 . H311 . 108.524 no
N7 . C31 . H312 . 108.520 no
C32 . C31 . H312 . 108.517 no
H311 . C31 . H312 . 109.465 no
C31 . C32 . N8 . 109.6(7) yes
C31 . C32 . H321 . 109.429 no
N8 . C32 . H321 . 109.431 no
C31 . C32 . H322 . 109.436 no
N8 . C32 . H322 . 109.436 no
H321 . C32 . H322 . 109.466 no
Zn1 . N8 . C28 . 110.0(4) yes
Zn1 . N8 . C30 . 110.1(4) yes
C28 . N8 . C30 . 105.8(8) yes
Zn1 . N8 . C32 . 109.5(4) yes
C28 . N8 . C32 . 110.7(9) yes
C30 . N8 . C32 . 110.6(8) 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 . 2.5602(9) yes
Zn1 . S2 . 2.3819(10) yes
Zn1 . S3 . 2.5458(10) yes
Zn1 . S4 . 2.3576(11) yes
Zn1 . N3 . 2.123(3) yes
Zn1 . N8 . 2.123(3) yes
S1 . C1 . 1.717(4) yes
S2 . C1 . 1.733(4) yes
C1 . N1 . 1.326(5) yes
N1 . C2 . 1.475(5) yes
N1 . C4 . 1.477(5) yes
C2 . C3 . 1.513(7) yes
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C3 . H33 . 1.000 no
C4 . C5 . 1.499(7) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
S3 . C6 . 1.719(4) yes
S4 . C6 . 1.727(3) yes
C6 . N2 . 1.329(5) yes
N2 . C7 . 1.478(5) yes
N2 . C9 . 1.471(5) yes
C7 . C8 . 1.516(8) yes
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
C9 . C10 . 1.503(7) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
N3 . C11 . 1.509(8) yes
N3 . C13 . 1.528(8) yes
N3 . C15 . 1.431(8) yes
C11 . C12 . 1.536(12) yes
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C12 . N4 . 1.489(9) yes
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C13 . C14 . 1.552(10) yes
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C14 . N4 . 1.498(8) yes
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C15 . C16 . 1.531(11) yes
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C16 . N4 . 1.413(9) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
N4 . Zn2 . 2.121(3) yes
Zn2 . S5 . 2.5255(10) yes
Zn2 . S6 . 2.4066(11) yes
Zn2 . S7 . 2.5553(12) yes
Zn2 . S8 . 2.3690(11) yes
Zn2 . N7 . 2.121(3) yes
S5 . C17 . 1.718(4) yes
S6 . C17 . 1.723(4) yes
C17 . N5 . 1.325(5) yes
N5 . C18 . 1.478(5) yes
N5 . C20 . 1.482(5) yes
C18 . C19 . 1.500(8) yes
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C19 . H193 . 1.000 no
C20 . C21 . 1.489(8) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
S7 . C22 . 1.736(4) yes
S8 . C22 . 1.722(4) yes
C22 . N6 . 1.328(5) yes
N6 . C23 . 1.512(7) yes
N6 . C25 . 1.470(6) yes
C23 . C24 . 1.470(9) yes
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . C26 . 1.477(9) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
N7 . C27 . 1.522(9) yes
N7 . C29 . 1.510(9) yes
N7 . C31 . 1.389(9) yes
C27 . C28 . 1.527(12) yes
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C28 . N8 . 1.474(9) yes
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C29 . C30 . 1.560(12) yes
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C30 . N8 . 1.499(9) yes
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C31 . C32 . 1.573(12) yes
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C32 . N8 . 1.387(10) yes
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
