#------------------------------------------------------------------------------
#$Date: 2017-11-25 02:32:52 +0200 (Sat, 25 Nov 2017) $
#$Revision: 203559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/38/2013825.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_2013825
loop_
_publ_author_name
'Reck, Günter'
'Becker, Roland'
_publ_section_title
;
 Phenanthroline complexes of zinc and calcium carbamates
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m134
_journal_page_last               m136
_journal_paper_doi               10.1107/S0108270104001441
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Zn (C9 H18 N S2)2 (C12 H8 N2)] , 0.5C2 H6 O'
_chemical_formula_moiety         'C30 H44 N4 S4 Zn , 0.5C2 H6 O'
_chemical_formula_sum            'C31 H47 N4 O0.5 S4 Zn'
_chemical_formula_weight         677.34
_chemical_name_systematic
;
Bis(N,N-di-n-butyldithiocarbamato-κ²S,S')(1,10-phenanthroline-
κ²N,N')zinc(II) ethanol hemisolvate
;
_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           SHELXL97
_cell_angle_alpha                103.710(10)
_cell_angle_beta                 102.78(2)
_cell_angle_gamma                108.37(2)
_cell_formula_units_Z            2
_cell_length_a                   10.006(4)
_cell_length_b                   13.347(2)
_cell_length_c                   15.531(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     1811.2(9)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2θ/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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6383
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6383
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                5232
_reflns_number_total             6383
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na1638.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogens atoms.

 Antanas Vaitkus,
 2017-11-25

 Marking atoms 'O1E', 'C1E', 'H45', 'H46', 'C2E', 'H47', 'H48', 'H49' as
 belonging to disorder group '-1' to denote their disorder around special
 position.

 Antanas Vaitkus,
 2017-11-25

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1811.2(8)
_cod_original_formula_sum        'C31 H47 N4 O0.50 S4 Zn'
_cod_database_code               2013825
_cod_database_fobs_code          2013825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Zn 0.20315(3) 0.11471(2) 0.837087(19) 0.05226(15) Uani d . 1 . . Zn 0
S15 0.38292(8) 0.29624(6) 0.95480(5) 0.05837(19) Uani d . 1 . . S 0
S16 0.09494(8) 0.16306(6) 0.96457(5) 0.0637(2) Uani d . 1 . . S 0
S17 0.08974(10) 0.16938(9) 0.70791(7) 0.0863(3) Uani d . 1 . . S 0
S18 -0.03409(11) -0.05297(8) 0.71985(6) 0.0808(3) Uani d . 1 . . S 0
N1 0.3993(3) 0.1113(2) 0.78585(16) 0.0585(5) Uani d . 1 . . N 0
N14 0.2711(2) -0.00980(17) 0.88136(15) 0.0518(5) Uani d . 1 . . N 0
C2 0.4662(4) 0.1763(3) 0.7416(2) 0.0722(7) Uani d . 1 . . C 0
H1 0.4252 0.2245 0.7232 0.087 Uiso calc R 1 . . H 0
C3 0.5946(5) 0.1745(4) 0.7224(3) 0.0891(10) Uani d . 1 . . C 0
H2 0.6375 0.2206 0.6912 0.107 Uiso calc R 1 . . H 0
C4 0.6588(4) 0.1049(3) 0.7493(3) 0.0822(9) Uani d . 1 . . C 0
H3 0.7458 0.1042 0.7377 0.099 Uiso calc R 1 . . H 0
C5 0.5893(3) 0.0349(3) 0.7946(2) 0.0675(7) Uani d . 1 . . C 0
C6 0.4622(3) 0.0439(2) 0.81222(18) 0.0578(6) Uani d . 1 . . C 0
C7 0.6419(4) -0.0443(3) 0.8229(2) 0.0765(8) Uani d . 1 . . C 0
H4 0.7265 -0.0503 0.8109 0.092 Uiso calc R 1 . . H 0
C8 0.5733(4) -0.1094(3) 0.8659(2) 0.0684(7) Uani d . 1 . . C 0
H5 0.6098 -0.1604 0.8828 0.082 Uiso calc R 1 . . H 0
C9 0.4449(3) -0.1012(2) 0.88596(19) 0.0564(6) Uani d . 1 . . C 0
C10 0.3895(3) -0.0254(2) 0.85984(16) 0.0506(5) Uani d . 1 . . C 0
C11 0.3687(3) -0.1662(2) 0.9326(2) 0.0648(7) Uani d . 1 . . C 0
H6 0.3995 -0.2200 0.9488 0.078 Uiso calc R 1 . . H 0
C12 0.2489(3) -0.1507(2) 0.9544(2) 0.0657(7) Uani d . 1 . . C 0
H7 0.1989 -0.1922 0.9862 0.079 Uiso calc R 1 . . H 0
C13 0.2051(3) -0.0696(2) 0.9268(2) 0.0587(6) Uani d . 1 . . C 0
H8 0.1249 -0.0580 0.9417 0.070 Uiso calc R 1 . . H 0
C19 0.2559(3) 0.2825(2) 1.0139(2) 0.0574(6) Uani d . 1 . . C 0
C21 -0.0386(3) 0.0370(3) 0.6598(2) 0.0666(7) Uani d . 1 . . C 0
N20 0.2809(3) 0.3577(2) 1.09434(19) 0.0794(8) Uani d . 1 . . N 0
C23 0.4155(5) 0.4587(4) 1.1339(3) 0.0903(10) Uani d . 1 . . C 0
H9 0.3953 0.5201 1.1681 0.108 Uiso calc R 1 . . H 0
H10 0.4499 0.4784 1.0842 0.108 Uiso calc R 1 . . H 0
C24 0.5349(6) 0.4389(4) 1.1997(4) 0.1066(14) Uani d . 1 . . C 0
H11 0.4935 0.4041 1.2411 0.128 Uiso calc R 1 . . H 0
H12 0.5702 0.3890 1.1636 0.128 Uiso calc R 1 . . H 0
C25 0.6632(7) 0.5497(5) 1.2567(4) 0.1314(19) Uani d . 1 . . C 0
H13 0.6267 0.6020 1.2885 0.158 Uiso calc R 1 . . H 0
H14 0.7106 0.5814 1.2158 0.158 Uiso calc R 1 . . H 0
C26 0.7719(6) 0.5309(5) 1.3261(4) 0.1173(15) Uani d . 1 . . C 0
H15 0.8096 0.4807 1.2941 0.141 Uiso calc R 1 . . H 0
H16 0.7241 0.4989 1.3659 0.141 Uiso calc R 1 . . H 0
H17 0.8526 0.6010 1.3632 0.141 Uiso calc R 1 . . H 0
C27 0.1589(6) 0.3612(4) 1.1349(3) 0.1045(13) Uani d . 1 . . C 0
H18 0.1547 0.4347 1.1464 0.125 Uiso calc R 1 . . H 0
H19 0.0640 0.3064 1.0910 0.125 Uiso calc R 1 . . H 0
C28 0.1886(7) 0.3363(5) 1.2247(5) 0.1249(17) Uani d . 1 . . C 0
H20 0.2846 0.3900 1.2680 0.150 Uiso calc R 1 . . H 0
H21 0.1903 0.2621 1.2129 0.150 Uiso calc R 1 . . H 0
C29 0.0689(8) 0.3427(6) 1.2664(4) 0.148(2) Uani d . 1 . . C 0
H22 -0.0124 0.3463 1.2214 0.177 Uiso calc R 1 . . H 0
H23 0.0305 0.2772 1.2843 0.177 Uiso calc R 1 . . H 0
C30 0.1373(6) 0.4466(5) 1.3509(4) 0.1218(17) Uani d . 1 . . C 0
H24 0.1905 0.5089 1.3345 0.146 Uiso calc R 1 . . H 0
H25 0.2047 0.4365 1.3994 0.146 Uiso calc R 1 . . H 0
H26 0.0604 0.4609 1.3728 0.146 Uiso calc R 1 . . H 0
N22 -0.1441(3) 0.0058(3) 0.5771(2) 0.0932(10) Uani d . 1 . . N 0
C31 -0.1295(6) 0.0702(5) 0.5153(4) 0.1185(16) Uani d . 1 . . C 0
H27 -0.1764 0.0211 0.4508 0.142 Uiso calc R 1 . . H 0
H28 -0.0253 0.1105 0.5247 0.142 Uiso calc R 1 . . H 0
C32 -0.2035(7) 0.1515(5) 0.5360(5) 0.1236(17) Uani d . 1 . . C 0
H29 -0.1695 0.1917 0.6026 0.148 Uiso calc R 1 . . H 0
H30 -0.3106 0.1121 0.5154 0.148 Uiso calc R 1 . . H 0
C33 -0.1598(7) 0.2338(5) 0.4817(4) 0.1269(18) Uani d . 1 . . C 0
H31 -0.1810 0.2993 0.5052 0.152 Uiso calc R 1 . . H 0
H32 -0.0543 0.2581 0.4899 0.152 Uiso calc R 1 . . H 0
C34 -0.2471(8) 0.1752(5) 0.3810(4) 0.1304(18) Uani d . 1 . . C 0
H33 -0.1817 0.1637 0.3463 0.156 Uiso calc R 1 . . H 0
H34 -0.2955 0.2199 0.3582 0.156 Uiso calc R 1 . . H 0
H35 -0.3204 0.1042 0.3734 0.156 Uiso calc R 1 . . H 0
C35 -0.2319(8) -0.1154(6) 0.5254(5) 0.144(2) Uani d . 1 . . C 0
H36 -0.2435 -0.1316 0.4593 0.173 Uiso calc R 1 . . H 0
H37 -0.1824 -0.1598 0.5493 0.173 Uiso calc R 1 . . H 0
C36 -0.3760(11) -0.1407(8) 0.5397(7) 0.177(3) Uani d . 1 . . C 0
H38 -0.4268 -0.0979 0.5145 0.212 Uiso calc R 1 . . H 0
H39 -0.3647 -0.1234 0.6059 0.212 Uiso calc R 1 . . H 0
C37 -0.4652(9) -0.2696(9) 0.4863(6) 0.186(4) Uani d . 1 . . C 0
H40 -0.5697 -0.2848 0.4595 0.224 Uiso calc R 1 . . H 0
H41 -0.4281 -0.2942 0.4359 0.224 Uiso calc R 1 . . H 0
C38 -0.4469(10) -0.3297(7) 0.5528(7) 0.183(3) Uani d . 1 . . C 0
H42 -0.3662 -0.3533 0.5502 0.219 Uiso calc R 1 . . H 0
H43 -0.5369 -0.3941 0.5368 0.219 Uiso calc R 1 . . H 0
H44 -0.4257 -0.2812 0.6149 0.219 Uiso calc R 1 . . H 0
O1E -0.0939(10) 0.4038(5) 0.9465(5) 0.121(3) Uani d PD 0.50 . -1 O 1
C1E 0.0417(15) 0.4221(13) 0.9234(10) 0.201(8) Uani d PD 0.50 . -1 C 0
H45 0.0141 0.4052 0.8561 0.241 Uiso calc PR 0.50 . -1 H 0
H46 0.0763 0.3655 0.9368 0.241 Uiso calc PR 0.50 . -1 H 0
C2E 0.1751(14) 0.5317(11) 0.9656(11) 0.149(5) Uani d PD 0.50 . -1 C 0
H47 0.2201 0.5455 0.9188 0.179 Uiso calc PR 0.50 . -1 H 0
H48 0.2459 0.5279 1.0164 0.179 Uiso calc PR 0.50 . -1 H 0
H49 0.1443 0.5912 0.9884 0.179 Uiso calc PR 0.50 . -1 H 0
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'
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'
O O 0.0106 0.0060 '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_publ_flag
N14 Zn N1 73.48(8) yes
N14 Zn S17 148.09(6) ?
N1 Zn S17 93.51(7) ?
N14 Zn S15 104.44(6) ?
N1 Zn S15 85.01(7) yes
S17 Zn S15 103.22(4) yes
N14 Zn S16 96.42(6) ?
N1 Zn S16 151.84(6) ?
S17 Zn S16 107.07(4) ?
S15 Zn S16 71.92(3) yes
N14 Zn S18 86.24(6) yes
N1 Zn S18 107.91(7) ?
S17 Zn S18 69.90(4) yes
S15 Zn S18 165.37(3) yes
S16 Zn S18 97.29(4) yes
C19 S15 Zn 86.25(10) ?
C19 S16 Zn 85.09(10) ?
C21 S17 Zn 88.08(12) ?
C21 S18 Zn 83.48(11) ?
C6 N1 C2 117.2(3) ?
C6 N1 Zn 114.81(18) ?
C2 N1 Zn 127.6(2) ?
C13 N14 C10 118.8(2) ?
C13 N14 Zn 123.92(19) ?
C10 N14 Zn 117.23(17) ?
N1 C2 C3 122.3(3) ?
N1 C2 H1 118.8 ?
C3 C2 H1 118.8 ?
C4 C3 C2 120.4(3) ?
C4 C3 H2 119.8 ?
C2 C3 H2 119.8 ?
C3 C4 C5 118.2(3) ?
C3 C4 H3 120.9 ?
C5 C4 H3 120.9 ?
C6 C5 C4 117.4(3) ?
C6 C5 C7 119.0(3) ?
C4 C5 C7 123.6(3) ?
N1 C6 C5 124.5(3) ?
N1 C6 C10 116.7(2) ?
C5 C6 C10 118.8(3) ?
C8 C7 C5 122.1(3) ?
C8 C7 H4 119.0 ?
C5 C7 H4 119.0 ?
C7 C8 C9 120.2(3) ?
C7 C8 H5 119.9 ?
C9 C8 H5 119.9 ?
C10 C9 C11 117.1(3) ?
C10 C9 C8 119.8(3) ?
C11 C9 C8 123.1(3) ?
N14 C10 C9 122.5(2) ?
N14 C10 C6 117.5(2) ?
C9 C10 C6 120.0(2) ?
C12 C11 C9 120.5(3) ?
C12 C11 H6 119.7 ?
C9 C11 H6 119.7 ?
C11 C12 C13 117.5(3) ?
C11 C12 H7 121.3 ?
C13 C12 H7 121.3 ?
N14 C13 C12 123.5(3) ?
N14 C13 H8 118.2 ?
C12 C13 H8 118.2 ?
N20 C19 S15 122.0(2) ?
N20 C19 S16 121.3(2) ?
S15 C19 S16 116.73(16) ?
N22 C21 S18 121.3(3) ?
N22 C21 S17 120.2(3) ?
S18 C21 S17 118.38(18) ?
C19 N20 C23 120.6(3) ?
C19 N20 C27 122.0(3) ?
C23 N20 C27 115.1(3) ?
N20 C23 C24 109.3(4) ?
N20 C23 H9 109.8 ?
C24 C23 H9 109.8 ?
N20 C23 H10 109.8 ?
C24 C23 H10 109.8 ?
H9 C23 H10 108.3 ?
C25 C24 C23 109.4(4) ?
C25 C24 H11 109.8 ?
C23 C24 H11 109.8 ?
C25 C24 H12 109.8 ?
C23 C24 H12 109.8 ?
H11 C24 H12 108.2 ?
C24 C25 C26 109.0(5) ?
C24 C25 H13 109.9 ?
C26 C25 H13 109.9 ?
C24 C25 H14 109.9 ?
C26 C25 H14 109.9 ?
H13 C25 H14 108.3 ?
C25 C26 H15 109.5 ?
C25 C26 H16 109.5 ?
H15 C26 H16 109.5 ?
C25 C26 H17 109.5 ?
H15 C26 H17 109.5 ?
H16 C26 H17 109.5 ?
C28 C27 N20 109.2(4) ?
C28 C27 H18 109.8 ?
N20 C27 H18 109.8 ?
C28 C27 H19 109.8 ?
N20 C27 H19 109.8 ?
H18 C27 H19 108.3 ?
C27 C28 C29 109.2(5) ?
C27 C28 H20 109.8 ?
C29 C28 H20 109.9 ?
C27 C28 H21 109.8 ?
C29 C28 H21 109.8 ?
H20 C28 H21 108.3 ?
C30 C29 C28 107.2(5) ?
C30 C29 H22 110.3 ?
C28 C29 H22 110.3 ?
C30 C29 H23 110.3 ?
C28 C29 H23 110.3 ?
H22 C29 H23 108.5 ?
C29 C30 H24 109.5 ?
C29 C30 H25 109.5 ?
H24 C30 H25 109.5 ?
C29 C30 H26 109.5 ?
H24 C30 H26 109.5 ?
H25 C30 H26 109.5 ?
C21 N22 C31 121.7(4) ?
C21 N22 C35 119.1(4) ?
C31 N22 C35 112.1(4) ?
N22 C31 C32 108.4(5) ?
N22 C31 H27 110.0 ?
C32 C31 H27 110.0 ?
N22 C31 H28 110.0 ?
C32 C31 H28 110.0 ?
H27 C31 H28 108.4 ?
C31 C32 C33 106.6(5) ?
C31 C32 H29 110.4 ?
C33 C32 H29 110.4 ?
C31 C32 H30 110.4 ?
C33 C32 H30 110.4 ?
H29 C32 H30 108.6 ?
C34 C33 C32 108.4(5) ?
C34 C33 H31 110.0 ?
C32 C33 H31 110.0 ?
C34 C33 H32 110.0 ?
C32 C33 H32 110.0 ?
H31 C33 H32 108.4 ?
C33 C34 H33 109.5 ?
C33 C34 H34 109.5 ?
H33 C34 H34 109.5 ?
C33 C34 H35 109.5 ?
H33 C34 H35 109.5 ?
H34 C34 H35 109.5 ?
C36 C35 N22 106.6(7) ?
C36 C35 H36 110.4 ?
N22 C35 H36 110.4 ?
C36 C35 H37 110.4 ?
N22 C35 H37 110.4 ?
H36 C35 H37 108.6 ?
C35 C36 C37 105.5(6) ?
C35 C36 H38 110.6 ?
C37 C36 H38 110.6 ?
C35 C36 H39 110.6 ?
C37 C36 H39 110.6 ?
H38 C36 H39 108.8 ?
C38 C37 C36 108.6(7) ?
C38 C37 H40 110.0 ?
C36 C37 H40 110.0 ?
C38 C37 H41 110.0 ?
C36 C37 H41 110.0 ?
H40 C37 H41 108.4 ?
C37 C38 H42 109.5 ?
C37 C38 H43 109.5 ?
H42 C38 H43 109.5 ?
C37 C38 H44 109.5 ?
H42 C38 H44 109.5 ?
H43 C38 H44 109.5 ?
O1E C1E C2E 123.5(13) ?
O1E C1E H45 106.4 ?
C2E C1E H45 106.5 ?
O1E C1E H46 106.4 ?
C2E C1E H46 106.4 ?
H45 C1E H46 106.5 ?
C1E C2E H47 109.4 ?
C1E C2E H48 109.5 ?
H47 C2E H48 109.5 ?
C1E C2E H49 109.5 ?
H47 C2E H49 109.5 ?
H48 C2E H49 109.5 ?
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
Zn N14 . 2.178(2) yes
Zn N1 . 2.284(2) yes
Zn S17 . 2.4605(10) yes
Zn S15 . 2.4793(11) yes
Zn S16 . 2.5083(9) yes
Zn S18 . 2.6012(14) yes
S15 C19 . 1.714(3) ?
S16 C19 . 1.726(3) ?
S17 C21 . 1.688(3) ?
S18 C21 . 1.691(4) ?
N1 C6 . 1.338(4) ?
N1 C2 . 1.338(4) ?
N14 C13 . 1.309(3) ?
N14 C10 . 1.363(3) ?
C2 C3 . 1.388(5) ?
C2 H1 . 0.9300 ?
C3 C4 . 1.374(6) ?
C3 H2 . 0.9300 ?
C4 C5 . 1.403(5) ?
C4 H3 . 0.9300 ?
C5 C6 . 1.393(4) ?
C5 C7 . 1.434(5) ?
C6 C10 . 1.438(4) ?
C7 C8 . 1.332(5) ?
C7 H4 . 0.9300 ?
C8 C9 . 1.417(4) ?
C8 H5 . 0.9300 ?
C9 C10 . 1.395(4) ?
C9 C11 . 1.409(4) ?
C11 C12 . 1.377(5) ?
C11 H6 . 0.9300 ?
C12 C13 . 1.408(4) ?
C12 H7 . 0.9300 ?
C13 H8 . 0.9300 ?
C19 N20 . 1.320(4) ?
C21 N22 . 1.344(4) ?
N20 C23 . 1.451(5) ?
N20 C27 . 1.500(6) ?
C23 C24 . 1.526(7) ?
C23 H9 . 0.9700 ?
C23 H10 . 0.9700 ?
C24 C25 . 1.516(7) ?
C24 H11 . 0.9700 ?
C24 H12 . 0.9700 ?
C25 C26 . 1.480(7) ?
C25 H13 . 0.9700 ?
C25 H14 . 0.9700 ?
C26 H15 . 0.9600 ?
C26 H16 . 0.9600 ?
C26 H17 . 0.9600 ?
C27 C28 . 1.498(7) ?
C27 H18 . 0.9700 ?
C27 H19 . 0.9700 ?
C28 C29 . 1.497(8) ?
C28 H20 . 0.9700 ?
C28 H21 . 0.9700 ?
C29 C30 . 1.502(8) ?
C29 H22 . 0.9700 ?
C29 H23 . 0.9700 ?
C30 H24 . 0.9600 ?
C30 H25 . 0.9600 ?
C30 H26 . 0.9600 ?
N22 C31 . 1.433(6) ?
N22 C35 . 1.486(8) ?
C31 C32 . 1.509(7) ?
C31 H27 . 0.9700 ?
C31 H28 . 0.9700 ?
C32 C33 . 1.553(7) ?
C32 H29 . 0.9700 ?
C32 H30 . 0.9700 ?
C33 C34 . 1.485(8) ?
C33 H31 . 0.9700 ?
C33 H32 . 0.9700 ?
C34 H33 . 0.9600 ?
C34 H34 . 0.9600 ?
C34 H35 . 0.9600 ?
C35 C36 . 1.454(10) ?
C35 H36 . 0.9700 ?
C35 H37 . 0.9700 ?
C36 C37 . 1.572(11) ?
C36 H38 . 0.9700 ?
C36 H39 . 0.9700 ?
C37 C38 . 1.465(11) ?
C37 H40 . 0.9700 ?
C37 H41 . 0.9700 ?
C38 H42 . 0.9600 ?
C38 H43 . 0.9600 ?
C38 H44 . 0.9600 ?
O1E C1E . 1.441(9) ?
C1E C2E . 1.509(9) ?
C1E H45 . 0.9700 ?
C1E H46 . 0.9700 ?
C2E H47 . 0.9600 ?
C2E H48 . 0.9600 ?
C2E H49 . 0.9600 ?
