#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:21:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180258 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/44/7114426.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_7114426
loop_
_publ_author_name
'Karambelkar, Vivek V.'
'Krishnamurthy, Divya'
'Stern, Charlotte L.'
'Zakharov, Lev N.'
'Rheingold, Arnold L.'
'Goldberg, David P.'
_publ_section_title
;
 A new bis(imidazolyl)(alkylthiolate) tripodal ligand and the spontaneous
 formation of a disulfide-linked, hydroxo-bridged dinuclear zinc
 complexElectronic supplementary information (ESI) available: synthesis
 and characterisation of compounds 1???5. See
 http://www.rsc.org/suppdata/cc/b2/b207770a/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2772
_journal_paper_doi               10.1039/b207770a
_journal_year                    2002
_chemical_formula_sum            'C86 H84 F12 N12 O15 S6 Zn2'
_chemical_formula_weight         2076.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 122.9810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.5067(16)
_cell_length_b                   14.7799(8)
_cell_length_c                   26.0837(15)
_cell_measurement_temperature    173(2)
_cell_volume                     9218.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28570
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.649
_refine_diff_density_min         -2.245
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10778
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.473
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1414P)²+81.8141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2852
_refine_ls_wR_factor_ref         0.3026
_reflns_number_gt                7751
_reflns_number_total             10778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207770a.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7114426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.07493(3) 1.00624(4) 0.30737(3) 0.0247(2) Uani 1 1 d .
S1 S 0.01788(6) 0.81685(9) 0.22517(7) 0.0240(3) Uani 1 1 d .
S2 S 0.24180(9) 0.51525(13) -0.01525(10) 0.0516(5) Uani 1 1 d .
S3 S -0.0057(3) 0.5060(4) -0.1306(3) 0.1362(17) Uiso 1 1 d D
F1 F 0.2047(3) 0.6080(4) 0.0399(3) 0.0762(17) Uani 1 1 d .
F2 F 0.1909(2) 0.4644(4) 0.0381(3) 0.0699(15) Uani 1 1 d .
F3 F 0.2723(3) 0.5203(5) 0.0983(2) 0.0808(18) Uani 1 1 d .
F4 F 0.0340(13) 0.655(2) -0.0884(14) 0.408(15) Uiso 1 1 d D
F5 F 0.0523(9) 0.5754(14) -0.1648(9) 0.276(8) Uiso 1 1 d D
F6 F 0.0942(8) 0.5639(12) -0.0641(8) 0.240(7) Uiso 1 1 d D
O1 O 0.0000 1.0468(3) 0.2500 0.0273(13) Uani 1 2 d S
H1A H 0.0000 1.1097 0.2500 0.033 Uiso 1 2 calc SR
O2 O 0.17685(16) 0.7364(3) 0.3486(2) 0.0297(9) Uani 1 1 d .
O3 O 0.1871(3) 0.5170(4) -0.0712(3) 0.071(2) Uani 1 1 d .
O4 O 0.2692(3) 0.4294(4) -0.0015(3) 0.0649(17) Uani 1 1 d .
O5 O 0.2760(3) 0.5936(4) -0.0052(3) 0.0718(19) Uani 1 1 d .
O6 O -0.0538(10) 0.540(2) -0.1883(10) 0.335(14) Uiso 1 1 d D
O7 O -0.0032(15) 0.495(2) -0.0705(11) 0.370(17) Uiso 1 1 d D
O8 O 0.0161(6) 0.4186(9) -0.1335(6) 0.154(5) Uiso 1 1 d D
N1 N 0.09366(18) 0.9066(3) 0.3660(2) 0.0236(10) Uani 1 1 d .
N2 N 0.1264(2) 0.9609(3) 0.2838(2) 0.0278(11) Uani 1 1 d .
N3 N 0.1197(2) 0.7722(3) 0.4093(2) 0.0269(10) Uani 1 1 d .
N4 N 0.1865(2) 0.8738(3) 0.2790(3) 0.0324(12) Uani 1 1 d .
N5 N 0.1115(2) 1.1226(4) 0.3527(3) 0.0372(13) Uani 1 1 d .
C1 C 0.0828(2) 0.9019(4) 0.4118(3) 0.0298(13) Uani 1 1 d .
C2 C 0.0990(2) 0.8193(4) 0.4390(3) 0.0275(12) Uani 1 1 d .
C3 C 0.1163(2) 0.8271(4) 0.3656(3) 0.0254(12) Uani 1 1 d .
C4 C 0.1318(2) 0.7988(3) 0.3198(3) 0.0238(11) Uani 1 1 d .
C5 C 0.1482(2) 0.8783(4) 0.2951(3) 0.0262(12) Uani 1 1 d .
C6 C 0.1888(3) 0.9582(4) 0.2573(3) 0.0346(14) Uani 1 1 d .
C7 C 0.1516(3) 1.0122(4) 0.2606(3) 0.0319(13) Uani 1 1 d .
C8 C 0.0815(2) 0.7452(4) 0.2648(3) 0.0245(11) Uani 1 1 d .
C9 C 0.0903(3) 0.7286(5) 0.2124(3) 0.0352(14) Uani 1 1 d .
H9A H 0.1228 0.6913 0.2268 0.053 Uiso 1 1 calc R
H9B H 0.0956 0.7854 0.1984 0.053 Uiso 1 1 calc R
H9C H 0.0581 0.6986 0.1794 0.053 Uiso 1 1 calc R
C10 C 0.0706(3) 0.6548(4) 0.2853(3) 0.0353(15) Uani 1 1 d .
H10A H 0.1044 0.6196 0.3056 0.053 Uiso 1 1 calc R
H10B H 0.0419 0.6224 0.2503 0.053 Uiso 1 1 calc R
H10C H 0.0589 0.6660 0.3129 0.053 Uiso 1 1 calc R
C11 C 0.2277(3) 0.7706(5) 0.4022(3) 0.0408(16) Uani 1 1 d .
H11A H 0.2558 0.7242 0.4186 0.061 Uiso 1 1 calc R
H11B H 0.2202 0.7883 0.4325 0.061 Uiso 1 1 calc R
H11C H 0.2408 0.8221 0.3910 0.061 Uiso 1 1 calc R
C12 C 0.1444(3) 0.6810(4) 0.4308(3) 0.0347(14) Uani 1 1 d .
H12A H 0.1566 0.6582 0.4055 0.052 Uiso 1 1 calc R
H12B H 0.1168 0.6409 0.4286 0.052 Uiso 1 1 calc R
H12C H 0.1757 0.6847 0.4724 0.052 Uiso 1 1 calc R
C13 C 0.2194(3) 0.7992(5) 0.2774(4) 0.0415(17) Uani 1 1 d .
H13A H 0.2134 0.7457 0.2940 0.062 Uiso 1 1 calc R
H13B H 0.2584 0.8149 0.3013 0.062 Uiso 1 1 calc R
H13C H 0.2081 0.7881 0.2360 0.062 Uiso 1 1 calc R
C14 C 0.0997(3) 0.7825(5) 0.4918(3) 0.0387(15) Uani 1 1 d .
C15 C 0.0694(4) 0.7054(6) 0.4862(5) 0.057(2) Uani 1 1 d .
H15A H 0.0465 0.6780 0.4483 0.068 Uiso 1 1 calc R
C16 C 0.0739(6) 0.6698(8) 0.5381(6) 0.084(4) Uani 1 1 d .
H16A H 0.0547 0.6170 0.5350 0.101 Uiso 1 1 calc R
C17 C 0.1061(6) 0.7114(10) 0.5939(6) 0.089(5) Uani 1 1 d .
H17A H 0.1091 0.6870 0.6285 0.106 Uiso 1 1 calc R
C18 C 0.1330(5) 0.7876(10) 0.5978(4) 0.080(4) Uani 1 1 d .
H18A H 0.1534 0.8170 0.6353 0.097 Uiso 1 1 calc R
C19 C 0.1318(3) 0.8250(6) 0.5477(4) 0.053(2) Uani 1 1 d .
H19A H 0.1520 0.8770 0.5519 0.064 Uiso 1 1 calc R
C20 C 0.0567(3) 0.9760(5) 0.4258(3) 0.0345(14) Uani 1 1 d .
C21 C 0.0030(3) 0.9685(7) 0.4123(4) 0.052(2) Uani 1 1 d .
H21A H -0.0181 0.9171 0.3926 0.062 Uiso 1 1 calc R
C22 C -0.0196(4) 1.0375(10) 0.4281(5) 0.079(4) Uani 1 1 d .
H22A H -0.0558 1.0317 0.4190 0.095 Uiso 1 1 calc R
C23 C 0.0098(5) 1.1130(7) 0.4563(5) 0.075(3) Uani 1 1 d .
H23A H -0.0061 1.1583 0.4667 0.090 Uiso 1 1 calc R
C24 C 0.0630(6) 1.1231(6) 0.4697(6) 0.082(3) Uani 1 1 d .
H24A H 0.0831 1.1758 0.4882 0.099 Uiso 1 1 calc R
C25 C 0.0868(4) 1.0538(6) 0.4552(5) 0.059(2) Uani 1 1 d .
H25A H 0.1234 1.0596 0.4654 0.071 Uiso 1 1 calc R
C26 C 0.2247(3) 0.9777(4) 0.2339(4) 0.0452(19) Uani 1 1 d .
C27 C 0.2803(4) 0.9978(7) 0.2726(6) 0.078(3) Uani 1 1 d .
H27A H 0.2965 0.9992 0.3146 0.093 Uiso 1 1 calc R
C28 C 0.3125(5) 1.0164(7) 0.2481(7) 0.083(4) Uani 1 1 d .
H28A H 0.3499 1.0319 0.2743 0.099 Uiso 1 1 calc R
C29 C 0.2915(6) 1.0125(6) 0.1896(8) 0.091(5) Uani 1 1 d .
H29A H 0.3140 1.0246 0.1747 0.109 Uiso 1 1 calc R
C30 C 0.2367(7) 0.9906(10) 0.1504(8) 0.114(6) Uani 1 1 d .
H30A H 0.2217 0.9877 0.1086 0.137 Uiso 1 1 calc R
C31 C 0.2031(5) 0.9726(9) 0.1726(6) 0.087(4) Uani 1 1 d .
H31A H 0.1658 0.9571 0.1457 0.105 Uiso 1 1 calc R
C32 C 0.1400(3) 1.1093(4) 0.2485(3) 0.0356(15) Uani 1 1 d .
C33 C 0.0875(4) 1.1422(5) 0.2144(4) 0.0485(19) Uani 1 1 d .
H33A H 0.0577 1.1021 0.1938 0.058 Uiso 1 1 calc R
C34 C 0.0769(5) 1.2349(6) 0.2092(5) 0.068(3) Uani 1 1 d .
H34A H 0.0405 1.2570 0.1865 0.082 Uiso 1 1 calc R
C35 C 0.1222(6) 1.2931(6) 0.2390(5) 0.082(4) Uani 1 1 d .
H35A H 0.1160 1.3552 0.2358 0.099 Uiso 1 1 calc R
C36 C 0.1757(5) 1.2616(6) 0.2727(5) 0.069(3) Uani 1 1 d .
H36A H 0.2056 1.3019 0.2923 0.083 Uiso 1 1 calc R
C37 C 0.1852(4) 1.1712(5) 0.2775(4) 0.051(2) Uani 1 1 d .
H37A H 0.2217 1.1495 0.3000 0.062 Uiso 1 1 calc R
C38 C 0.1391(4) 1.1829(5) 0.3791(4) 0.0494(19) Uani 1 1 d .
C39 C 0.1755(5) 1.2598(6) 0.4146(5) 0.088(4) Uani 1 1 d .
H39A H 0.2124 1.2380 0.4441 0.131 Uiso 1 1 calc R
H39B H 0.1605 1.2899 0.4353 0.131 Uiso 1 1 calc R
H39C H 0.1772 1.3016 0.3875 0.131 Uiso 1 1 calc R
C42 C 0.2267(4) 0.5268(6) 0.0425(4) 0.051(2) Uani 1 1 d .
C43 C 0.0470(10) 0.5925(19) -0.1173(11) 0.71(7) Uiso 1 1 d 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'
F F 0.0171 0.0103 '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
O1 Zn1 N1 123.63(17) . .
O1 Zn1 N2 123.98(15) . .
N1 Zn1 N2 93.1(2) . .
O1 Zn1 N5 101.0(2) . .
N1 Zn1 N5 110.2(2) . .
N2 Zn1 N5 103.6(2) . .
C8 S1 S1 108.8(2) . 2
O4 S2 O5 116.3(4) . .
O4 S2 O3 114.3(4) . .
O5 S2 O3 114.8(4) . .
O4 S2 C42 102.9(4) . .
O5 S2 C42 102.7(4) . .
O3 S2 C42 103.1(5) . .
O8 S3 O6 115.8(14) . .
O8 S3 O7 100.0(13) . .
O6 S3 O7 125.5(18) . .
O8 S3 C43 107.3(11) . .
O6 S3 C43 99.8(15) . .
O7 S3 C43 107.5(14) . .
Zn1 O1 Zn1 143.6(3) 2 .
Zn1 O1 H1A 108.2 2 .
Zn1 O1 H1A 108.2 . .
C4 O2 C11 115.2(4) . .
C3 N1 C1 107.2(5) . .
C3 N1 Zn1 125.1(4) . .
C1 N1 Zn1 127.6(4) . .
C5 N2 C7 108.0(5) . .
C5 N2 Zn1 125.1(4) . .
C7 N2 Zn1 126.3(4) . .
C3 N3 C2 108.1(5) . .
C3 N3 C12 131.6(5) . .
C2 N3 C12 120.2(5) . .
C5 N4 C6 107.8(5) . .
C5 N4 C13 132.6(5) . .
C6 N4 C13 119.5(5) . .
C38 N5 Zn1 169.6(7) . .
C2 C1 N1 108.8(5) . .
C2 C1 C20 127.7(6) . .
N1 C1 C20 123.5(6) . .
C1 C2 N3 106.6(5) . .
C1 C2 C14 130.4(6) . .
N3 C2 C14 122.9(5) . .
N1 C3 N3 109.4(5) . .
N1 C3 C4 125.8(5) . .
N3 C3 C4 124.6(5) . .
O2 C4 C5 109.0(4) . .
O2 C4 C3 108.9(5) . .
C5 C4 C3 113.6(4) . .
O2 C4 C8 105.4(4) . .
C5 C4 C8 109.7(5) . .
C3 C4 C8 109.8(5) . .
N2 C5 N4 109.4(5) . .
N2 C5 C4 125.9(5) . .
N4 C5 C4 124.7(5) . .
C7 C6 N4 106.7(6) . .
C7 C6 C26 130.4(6) . .
N4 C6 C26 122.9(6) . .
C6 C7 N2 108.1(5) . .
C6 C7 C32 130.4(6) . .
N2 C7 C32 121.3(6) . .
C10 C8 C9 109.5(5) . .
C10 C8 C4 112.0(5) . .
C9 C8 C4 112.4(5) . .
C10 C8 S1 111.7(4) . .
C9 C8 S1 100.4(4) . .
C4 C8 S1 110.3(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C11 H11A 109.5 . .
O2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N3 C12 H12A 109.5 . .
N3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N4 C13 H13A 109.5 . .
N4 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N4 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C19 C14 C15 120.1(8) . .
C19 C14 C2 119.0(7) . .
C15 C14 C2 120.8(7) . .
C14 C15 C16 119.0(10) . .
C14 C15 H15A 120.5 . .
C16 C15 H15A 120.5 . .
C17 C16 C15 121.1(12) . .
C17 C16 H16A 119.5 . .
C15 C16 H16A 119.5 . .
C18 C17 C16 118.9(9) . .
C18 C17 H17A 120.5 . .
C16 C17 H17A 120.5 . .
C17 C18 C19 122.7(11) . .
C17 C18 H18A 118.6 . .
C19 C18 H18A 118.7 . .
C14 C19 C18 118.1(10) . .
C14 C19 H19A 121.0 . .
C18 C19 H19A 120.9 . .
C21 C20 C25 118.3(7) . .
C21 C20 C1 121.1(7) . .
C25 C20 C1 120.5(7) . .
C20 C21 C22 119.8(10) . .
C20 C21 H21A 120.1 . .
C22 C21 H21A 120.1 . .
C23 C22 C21 121.4(10) . .
C23 C22 H22A 119.3 . .
C21 C22 H22A 119.3 . .
C22 C23 C24 120.3(9) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C23 C24 C25 119.1(10) . .
C23 C24 H24A 120.4 . .
C25 C24 H24A 120.4 . .
C24 C25 C20 121.0(9) . .
C24 C25 H25A 119.5 . .
C20 C25 H25A 119.5 . .
C31 C26 C27 118.5(9) . .
C31 C26 C6 120.0(8) . .
C27 C26 C6 121.5(9) . .
C26 C27 C28 119.2(12) . .
C26 C27 H27A 120.4 . .
C28 C27 H27A 120.4 . .
C29 C28 C27 121.9(11) . .
C29 C28 H28A 119.0 . .
C27 C28 H28A 119.0 . .
C28 C29 C30 119.9(10) . .
C28 C29 H29A 120.1 . .
C30 C29 H29A 120.1 . .
C29 C30 C31 120.1(14) . .
C29 C30 H30A 119.9 . .
C31 C30 H30A 120.0 . .
C26 C31 C30 120.3(13) . .
C26 C31 H31A 119.9 . .
C30 C31 H31A 119.9 . .
C33 C32 C37 118.7(7) . .
C33 C32 C7 122.2(6) . .
C37 C32 C7 119.0(7) . .
C32 C33 C34 121.4(9) . .
C32 C33 H33A 119.3 . .
C34 C33 H33A 119.3 . .
C35 C34 C33 118.1(10) . .
C35 C34 H34A 121.0 . .
C33 C34 H34A 121.0 . .
C36 C35 C34 121.6(8) . .
C36 C35 H35A 119.2 . .
C34 C35 H35A 119.2 . .
C37 C36 C35 119.5(10) . .
C37 C36 H36A 120.2 . .
C35 C36 H36A 120.2 . .
C36 C37 C32 120.7(9) . .
C36 C37 H37A 119.7 . .
C32 C37 H37A 119.7 . .
N5 C38 C39 178.7(9) . .
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 . .
F3 C42 F2 106.9(7) . .
F3 C42 F1 105.8(7) . .
F2 C42 F1 107.4(8) . .
F3 C42 S2 112.2(7) . .
F2 C42 S2 112.8(6) . .
F1 C42 S2 111.4(6) . .
F5 C43 F4 146(3) . .
F5 C43 F6 109(2) . .
F4 C43 F6 94(2) . .
F5 C43 S3 100.5(16) . .
F4 C43 S3 98.0(19) . .
F6 C43 S3 103.1(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9187(17) .
Zn1 N1 1.976(5) .
Zn1 N2 1.991(5) .
Zn1 N5 2.025(5) .
S1 C8 1.855(5) .
S1 S1 2.038(3) 2
S2 O4 1.430(6) .
S2 O5 1.442(6) .
S2 O3 1.444(6) .
S2 C42 1.786(10) .
S3 O8 1.453(12) .
S3 O6 1.464(17) .
S3 O7 1.540(18) .
S3 C43 1.85(2) .
F1 C42 1.339(10) .
F2 C42 1.334(10) .
F3 C42 1.327(9) .
F4 C43 1.369(19) .
F5 C43 1.351(19) .
F6 C43 1.37(2) .
O1 Zn1 1.9187(17) 2
O1 H1A 0.9300 .
O2 C4 1.420(6) .
O2 C11 1.451(8) .
N1 C3 1.342(7) .
N1 C1 1.391(8) .
N2 C5 1.327(7) .
N2 C7 1.390(8) .
N3 C3 1.360(8) .
N3 C2 1.390(8) .
N3 C12 1.482(7) .
N4 C5 1.368(8) .
N4 C6 1.386(8) .
N4 C13 1.462(8) .
N5 C38 1.140(10) .
C1 C2 1.360(8) .
C1 C20 1.478(9) .
C2 C14 1.470(9) .
C3 C4 1.540(8) .
C4 C5 1.530(8) .
C4 C8 1.582(8) .
C6 C7 1.369(9) .
C6 C26 1.476(10) .
C7 C32 1.467(8) .
C8 C10 1.532(8) .
C8 C9 1.535(9) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C19 1.379(11) .
C14 C15 1.389(12) .
C15 C16 1.393(13) .
C15 H15A 0.9300 .
C16 C17 1.373(19) .
C16 H16A 0.9300 .
C17 C18 1.334(18) .
C17 H17A 0.9300 .
C18 C19 1.403(14) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C21 1.377(11) .
C20 C25 1.389(11) .
C21 C22 1.382(13) .
C21 H21A 0.9300 .
C22 C23 1.348(17) .
C22 H22A 0.9300 .
C23 C24 1.367(17) .
C23 H23A 0.9300 .
C24 C25 1.388(12) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C31 1.367(15) .
C26 C27 1.369(13) .
C27 C28 1.403(15) .
C27 H27A 0.9300 .
C28 C29 1.301(19) .
C28 H28A 0.9300 .
C29 C30 1.36(2) .
C29 H29A 0.9300 .
C30 C31 1.388(14) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C32 C33 1.350(11) .
C32 C37 1.416(10) .
C33 C34 1.394(11) .
C33 H33A 0.9300 .
C34 C35 1.385(16) .
C34 H34A 0.9300 .
C35 C36 1.362(17) .
C35 H35A 0.9300 .
C36 C37 1.356(12) .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C38 C39 1.476(11) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
