#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:34:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005079.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_7005079
loop_
_publ_author_name
'Galardon, Erwan'
'Giorgi, Michel'
'Artaud, Isabelle'
_publ_section_title
;
 Modeling the inhibition of peptide deformylase by hydroxamic acids:
 influence of the sulfur donor.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1047
_journal_page_last               1052
_journal_paper_doi               10.1039/b616212f
_journal_year                    2007
_chemical_formula_sum            'C88 H84 N16 S4 Zn2'
_chemical_formula_weight         1624.69
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2006-12-11 # Formatted by publCIF
;
_cell_angle_alpha                104.099(2)
_cell_angle_beta                 108.569(3)
_cell_angle_gamma                102.959(3)
_cell_formula_units_Z            1
_cell_length_a                   11.5709(5)
_cell_length_b                   13.0745(6)
_cell_length_c                   16.8376(8)
_cell_measurement_reflns_used    13106
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      1.78
_cell_volume                     2212.11(19)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Bruker-Nonius, 1998)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Phi scan'
_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  0.04
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8053
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             862
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0683P)²+1.2728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                6642
_reflns_number_total             8041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616212f.txt
_cod_data_source_block           shelxl_1
_cod_depositor_comments
;
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_cell_volume        2212.11(17)
_cod_database_code               7005079
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.07306(3) 0.11053(2) 0.57790(2) 0.03054(12) Uani 1 1 d . . .
S1 S 0.11682(6) -0.06243(5) 0.55237(4) 0.03114(16) Uani 1 1 d . . .
S2 S 0.23462(7) 0.25990(6) 0.59908(5) 0.03794(18) Uani 1 1 d . . .
N1 N 0.0005(2) 0.0982(2) 0.67599(16) 0.0341(5) Uani 1 1 d . . .
N2 N 0.0087(2) 0.0132(2) 0.70933(16) 0.0355(5) Uani 1 1 d . . .
N3 N -0.0980(2) -0.1785(2) 0.68097(16) 0.0376(5) Uani 1 1 d . . .
N4 N -0.0366(2) -0.1927(2) 0.75917(17) 0.0410(6) Uani 1 1 d . . .
N5 N 0.5259(2) 0.0852(2) 0.75155(16) 0.0409(6) Uani 1 1 d . . .
N6 N 0.5398(2) 0.1543(2) 0.70439(16) 0.0392(5) Uani 1 1 d . . .
N7 N 0.4338(2) 0.1548(2) 0.55832(16) 0.0383(5) Uani 1 1 d . . .
N8 N 0.5092(2) 0.2421(2) 0.54780(17) 0.0424(6) Uani 1 1 d . . .
C1 C -0.0316(3) -0.1025(2) 0.64811(18) 0.0331(6) Uani 1 1 d . . .
H1 H -0.0947 -0.1073 0.5911 0.040 Uiso 1 1 calc R . .
C2 C 0.0809(3) -0.1331(2) 0.62920(18) 0.0338(6) Uani 1 1 d . . .
C3 C 0.2049(3) -0.0942(3) 0.7129(2) 0.0421(7) Uani 1 1 d . . .
H3A H 0.2343 -0.0142 0.7385 0.051 Uiso 1 1 calc R . .
H3B H 0.2701 -0.1176 0.6973 0.051 Uiso 1 1 calc R . .
H3C H 0.1883 -0.1262 0.7554 0.051 Uiso 1 1 calc R . .
C4 C 0.0410(3) -0.2585(2) 0.5819(2) 0.0434(7) Uani 1 1 d . . .
H4A H 0.0301 -0.2971 0.6221 0.052 Uiso 1 1 calc R . .
H4B H 0.1067 -0.2748 0.5628 0.052 Uiso 1 1 calc R . .
H4C H -0.0389 -0.2825 0.5310 0.052 Uiso 1 1 calc R . .
C5 C 0.0478(3) 0.0517(3) 0.7983(2) 0.0431(7) Uani 1 1 d . . .
H5 H 0.0610 0.0097 0.8356 0.052 Uiso 1 1 calc R . .
C6 C 0.0646(3) 0.1632(3) 0.8246(2) 0.0438(7) Uani 1 1 d . . .
H6 H 0.0920 0.2117 0.8825 0.053 Uiso 1 1 calc R . .
C7 C 0.0320(3) 0.1892(3) 0.7462(2) 0.0378(6) Uani 1 1 d . . .
C8 C 0.0255(3) 0.2955(3) 0.7347(2) 0.0437(7) Uani 1 1 d . . .
C9 C -0.0591(4) 0.2988(4) 0.6562(3) 0.0591(10) Uani 1 1 d . . .
H9 H -0.1124 0.2325 0.6098 0.071 Uiso 1 1 calc R . .
C10 C -0.0648(6) 0.3996(4) 0.6463(3) 0.0830(15) Uani 1 1 d . . .
H10 H -0.1203 0.4010 0.5929 0.100 Uiso 1 1 calc R . .
C11 C 0.0115(7) 0.4977(5) 0.7152(4) 0.098(2) Uani 1 1 d . . .
H11 H 0.0068 0.5654 0.7085 0.118 Uiso 1 1 calc R . .
C12 C 0.0945(7) 0.4965(4) 0.7938(4) 0.0927(17) Uani 1 1 d . . .
H12 H 0.1459 0.5631 0.8404 0.111 Uiso 1 1 calc R . .
C13 C 0.1014(5) 0.3955(3) 0.8035(3) 0.0655(11) Uani 1 1 d . . .
H13 H 0.1578 0.3948 0.8568 0.079 Uiso 1 1 calc R . .
C14 C -0.2211(3) -0.2478(3) 0.6382(2) 0.0458(7) Uani 1 1 d . . .
H14 H -0.2802 -0.2531 0.5836 0.055 Uiso 1 1 calc R . .
C15 C -0.2421(3) -0.3084(3) 0.6901(2) 0.0539(9) Uani 1 1 d . . .
H15 H -0.3183 -0.3630 0.6786 0.065 Uiso 1 1 calc R . .
C16 C -0.1257(3) -0.2721(2) 0.7648(2) 0.0404(7) Uani 1 1 d . . .
C17 C -0.0932(3) -0.3077(3) 0.8432(2) 0.0437(7) Uani 1 1 d . . .
C18 C -0.1819(5) -0.3902(4) 0.8509(3) 0.0796(14) Uani 1 1 d . . .
H18 H -0.2647 -0.4233 0.8064 0.096 Uiso 1 1 calc R . .
C19 C -0.1491(6) -0.4243(5) 0.9239(4) 0.0993(18) Uani 1 1 d . . .
H19 H -0.2103 -0.4808 0.9276 0.119 Uiso 1 1 calc R . .
C20 C -0.0302(6) -0.3777(4) 0.9902(3) 0.0744(13) Uani 1 1 d . . .
H20 H -0.0096 -0.4012 1.0393 0.089 Uiso 1 1 calc R . .
C21 C 0.0587(5) -0.2958(3) 0.9840(2) 0.0707(12) Uani 1 1 d . . .
H21 H 0.1410 -0.2631 1.0290 0.085 Uiso 1 1 calc R . .
C22 C 0.0271(4) -0.2606(3) 0.9104(2) 0.0565(9) Uani 1 1 d . . .
H22 H 0.0887 -0.2042 0.9071 0.068 Uiso 1 1 calc R . .
C23 C 0.3830(3) 0.2606(3) 0.68315(19) 0.0388(6) Uani 1 1 d . . .
C24 C 0.3592(3) 0.2454(3) 0.7645(2) 0.0492(8) Uani 1 1 d . . .
H24A H 0.4399 0.2578 0.8114 0.059 Uiso 1 1 calc R . .
H24B H 0.3031 0.1708 0.7487 0.059 Uiso 1 1 calc R . .
H24C H 0.3196 0.2979 0.7846 0.059 Uiso 1 1 calc R . .
C25 C 0.4840(3) 0.3753(3) 0.7128(2) 0.0523(8) Uani 1 1 d . . .
H25A H 0.4534 0.4323 0.7381 0.063 Uiso 1 1 calc R . .
H25B H 0.4989 0.3870 0.6623 0.063 Uiso 1 1 calc R . .
H25C H 0.5632 0.3786 0.7566 0.063 Uiso 1 1 calc R . .
C26 C 0.4231(3) 0.1621(2) 0.64276(18) 0.0367(6) Uani 1 1 d . . .
H26 H 0.3535 0.0944 0.6306 0.044 Uiso 1 1 calc R . .
C27 C 0.3785(3) 0.0643(3) 0.4834(2) 0.0456(7) Uani 1 1 d . . .
H27 H 0.3238 -0.0047 0.4756 0.055 Uiso 1 1 calc R . .
C28 C 0.4177(4) 0.0930(3) 0.4212(2) 0.0493(8) Uani 1 1 d . . .
H28 H 0.3951 0.0484 0.3627 0.059 Uiso 1 1 calc R . .
C29 C 0.4990(3) 0.2035(3) 0.4639(2) 0.0393(6) Uani 1 1 d . . .
C30 C 0.5641(3) 0.2788(3) 0.4272(2) 0.0437(7) Uani 1 1 d . . .
C31 C 0.5623(4) 0.2398(3) 0.3430(3) 0.0583(9) Uani 1 1 d . . .
H31 H 0.5217 0.1644 0.3091 0.070 Uiso 1 1 calc R . .
C32 C 0.6210(5) 0.3125(4) 0.3084(3) 0.0709(12) Uani 1 1 d . . .
H32 H 0.6178 0.2857 0.2510 0.085 Uiso 1 1 calc R . .
C33 C 0.6830(5) 0.4226(4) 0.3581(3) 0.0735(12) Uani 1 1 d . . .
H33 H 0.7263 0.4702 0.3361 0.088 Uiso 1 1 calc R . .
C34 C 0.6812(5) 0.4618(4) 0.4386(3) 0.0818(14) Uani 1 1 d . . .
H34 H 0.7191 0.5379 0.4707 0.098 Uiso 1 1 calc R . .
C35 C 0.6244(5) 0.3920(3) 0.4751(3) 0.0689(11) Uani 1 1 d . . .
H35 H 0.6265 0.4209 0.5320 0.083 Uiso 1 1 calc R . .
C36 C 0.6653(3) 0.2049(3) 0.7220(2) 0.0468(7) Uani 1 1 d . . .
H36 H 0.6968 0.2552 0.6971 0.056 Uiso 1 1 calc R . .
C37 C 0.7362(3) 0.1680(3) 0.7828(2) 0.0513(8) Uani 1 1 d . . .
H37 H 0.8256 0.1876 0.8079 0.062 Uiso 1 1 calc R . .
C38 C 0.6465(3) 0.0936(3) 0.8002(2) 0.0434(7) Uani 1 1 d . . .
C39 C 0.6685(3) 0.0270(3) 0.8590(2) 0.0484(8) Uani 1 1 d . . .
C40 C 0.7773(4) -0.0043(4) 0.8803(3) 0.0680(11) Uani 1 1 d . . .
H40 H 0.8380 0.0177 0.8572 0.082 Uiso 1 1 calc R . .
C41 C 0.7988(5) -0.0674(4) 0.9350(4) 0.0816(13) Uani 1 1 d . . .
H41 H 0.8733 -0.0871 0.9486 0.098 Uiso 1 1 calc R . .
C42 C 0.7105(6) -0.1005(5) 0.9687(4) 0.0937(16) Uani 1 1 d . . .
H42 H 0.7256 -0.1411 1.0070 0.112 Uiso 1 1 calc R . .
C43 C 0.5984(6) -0.0736(6) 0.9461(4) 0.108(2) Uani 1 1 d . . .
H43 H 0.5359 -0.0994 0.9668 0.129 Uiso 1 1 calc R . .
C44 C 0.5788(5) -0.0084(5) 0.8928(3) 0.0792(13) Uani 1 1 d . . .
H44 H 0.5046 0.0117 0.8797 0.095 Uiso 1 1 calc R . .
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'
Zn Zn 0.2839 1.4301 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
N1 Zn1 S2 122.33(7) . . ?
N1 Zn1 S1 103.16(7) . 2_556 ?
S2 Zn1 S1 114.76(3) . 2_556 ?
N1 Zn1 S1 97.61(6) . . ?
S2 Zn1 S1 115.32(3) . . ?
S1 Zn1 S1 100.21(2) 2_556 . ?
N1 Zn1 Zn1 106.29(7) . 2_556 ?
S2 Zn1 Zn1 131.29(3) . 2_556 ?
S1 Zn1 Zn1 50.289(19) 2_556 2_556 ?
S1 Zn1 Zn1 49.925(18) . 2_556 ?
C2 S1 Zn1 110.33(9) . 2_556 ?
C2 S1 Zn1 110.62(10) . . ?
Zn1 S1 Zn1 79.79(2) 2_556 . ?
C23 S2 Zn1 107.83(10) . . ?
C7 N1 N2 105.9(2) . . ?
C7 N1 Zn1 119.47(19) . . ?
N2 N1 Zn1 118.88(17) . . ?
C5 N2 N1 110.2(2) . . ?
C5 N2 C1 129.5(2) . . ?
N1 N2 C1 120.1(2) . . ?
C14 N3 N4 112.0(2) . . ?
C14 N3 C1 126.1(2) . . ?
N4 N3 C1 121.8(2) . . ?
C16 N4 N3 104.5(2) . . ?
C38 N5 N6 104.7(2) . . ?
C36 N6 N5 112.2(2) . . ?
C36 N6 C26 129.8(3) . . ?
N5 N6 C26 118.0(2) . . ?
C27 N7 N8 111.7(2) . . ?
C27 N7 C26 126.7(2) . . ?
N8 N7 C26 121.6(2) . . ?
C29 N8 N7 104.6(2) . . ?
N3 C1 N2 109.5(2) . . ?
N3 C1 C2 113.4(2) . . ?
N2 C1 C2 112.8(2) . . ?
N3 C1 H1 106.9 . . ?
N2 C1 H1 106.9 . . ?
C2 C1 H1 106.9 . . ?
C4 C2 C3 110.2(2) . . ?
C4 C2 C1 110.5(2) . . ?
C3 C2 C1 113.3(2) . . ?
C4 C2 S1 107.5(2) . . ?
C3 C2 S1 107.45(19) . . ?
C1 C2 S1 107.71(17) . . ?
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 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 108.3(3) . . ?
N2 C5 H5 125.9 . . ?
C6 C5 H5 125.9 . . ?
C5 C6 C7 105.6(3) . . ?
C5 C6 H6 127.2 . . ?
C7 C6 H6 127.2 . . ?
N1 C7 C6 110.0(3) . . ?
N1 C7 C8 121.1(3) . . ?
C6 C7 C8 128.9(3) . . ?
C13 C8 C9 118.4(3) . . ?
C13 C8 C7 120.4(3) . . ?
C9 C8 C7 121.2(3) . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 120.9(4) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N3 C14 C15 106.8(3) . . ?
N3 C14 H14 126.6 . . ?
C15 C14 H14 126.6 . . ?
C14 C15 C16 106.0(3) . . ?
C14 C15 H15 127.0 . . ?
C16 C15 H15 127.0 . . ?
N4 C16 C15 110.7(3) . . ?
N4 C16 C17 119.5(3) . . ?
C15 C16 C17 129.8(3) . . ?
C22 C17 C18 117.8(3) . . ?
C22 C17 C16 120.9(3) . . ?
C18 C17 C16 121.3(3) . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.9(4) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C25 108.3(3) . . ?
C24 C23 C26 107.9(2) . . ?
C25 C23 C26 114.0(3) . . ?
C24 C23 S2 110.5(2) . . ?
C25 C23 S2 107.2(2) . . ?
C26 C23 S2 109.01(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 N6 109.5(2) . . ?
N7 C26 C23 115.7(2) . . ?
N6 C26 C23 113.6(2) . . ?
N7 C26 H26 105.7 . . ?
N6 C26 H26 105.7 . . ?
C23 C26 H26 105.7 . . ?
N7 C27 C28 107.1(3) . . ?
N7 C27 H27 126.4 . . ?
C28 C27 H27 126.4 . . ?
C27 C28 C29 105.3(3) . . ?
C27 C28 H28 127.4 . . ?
C29 C28 H28 127.4 . . ?
N8 C29 C28 111.3(3) . . ?
N8 C29 C30 119.7(3) . . ?
C28 C29 C30 128.8(3) . . ?
C31 C30 C35 117.9(3) . . ?
C31 C30 C29 121.1(3) . . ?
C35 C30 C29 120.9(3) . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.5(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C30 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
N6 C36 C37 106.7(3) . . ?
N6 C36 H36 126.6 . . ?
C37 C36 H36 126.6 . . ?
C36 C37 C38 105.9(3) . . ?
C36 C37 H37 127.1 . . ?
C38 C37 H37 127.1 . . ?
N5 C38 C37 110.5(3) . . ?
N5 C38 C39 119.8(3) . . ?
C37 C38 C39 129.7(3) . . ?
C40 C39 C44 117.9(4) . . ?
C40 C39 C38 121.2(3) . . ?
C44 C39 C38 120.8(3) . . ?
C39 C40 C41 121.8(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 119.6(4) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.1(5) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 120.6(4) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.100(2) . ?
Zn1 S2 2.2437(7) . ?
Zn1 S1 2.3818(7) 2_556 ?
Zn1 S1 2.3945(7) . ?
Zn1 Zn1 3.0634(6) 2_556 ?
S1 C2 1.858(3) . ?
S1 Zn1 2.3819(7) 2_556 ?
S2 C23 1.841(3) . ?
N1 C7 1.339(4) . ?
N1 N2 1.370(3) . ?
N2 C5 1.343(4) . ?
N2 C1 1.478(4) . ?
N3 C14 1.349(4) . ?
N3 N4 1.362(3) . ?
N3 C1 1.442(3) . ?
N4 C16 1.334(4) . ?
N5 C38 1.338(4) . ?
N5 N6 1.356(3) . ?
N6 C36 1.354(4) . ?
N6 C26 1.460(4) . ?
N7 C27 1.349(4) . ?
N7 N8 1.358(3) . ?
N7 C26 1.448(4) . ?
N8 C29 1.335(4) . ?
C1 C2 1.547(4) . ?
C1 H1 0.9800 . ?
C2 C4 1.525(4) . ?
C2 C3 1.530(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.364(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.464(4) . ?
C8 C13 1.386(5) . ?
C8 C9 1.389(5) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.355(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.471(4) . ?
C17 C22 1.368(5) . ?
C17 C18 1.374(5) . ?
C18 C19 1.379(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.351(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.358(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.530(4) . ?
C23 C25 1.530(4) . ?
C23 C26 1.543(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C27 C28 1.365(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.476(4) . ?
C30 C31 1.376(5) . ?
C30 C35 1.387(5) . ?
C31 C32 1.392(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.362(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.336(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.356(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.410(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.470(5) . ?
C39 C40 1.377(5) . ?
C39 C44 1.380(6) . ?
C40 C41 1.381(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.359(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.381(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.383(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
