#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2203318.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_2203318
loop_
_publ_author_name
'Li, Xun'
'Cui, Xue-Gui'
'Liu, Xin-Gang'
'Li, Xiao-Fang'
_publ_section_title
;
Bis(ferrocenyl methyl ketone thiosemicarbazone-\k^2^N,S)zinc
tetrahydrofuran hemisolvate
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            m307
_journal_page_last             m308
_journal_volume                60
_journal_year                  2004
_chemical_formula_analytical   ?
_chemical_formula_iupac        '[Zn Fe2 (C5 H5)2 (C8 H9 N3 S)2], 0.5C4 H8 O'
_chemical_formula_moiety       'C28 H32 Fe2 N6 O0.50 S2 Zn'
_chemical_formula_structural   ?
_chemical_formula_sum          'C28 H32 Fe2 N6 O0.50 S2 Zn'
_chemical_formula_weight       701.79
_chemical_melting_point        >573
_chemical_name_common          ?
_chemical_name_systematic
;
Bis(ferrocenyl methyl ketone thiosemicarbazone-\k^2^N,S)zinc
tetrahydrofuran hemisolvate
;
_symmetry_cell_setting         Trigonal
_symmetry_space_group_name_Hall R-3c
_symmetry_space_group_name_H-M R-3c
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00
_cell_formula_units_Z          18
_cell_length_a                 28.912(17)
_cell_length_b                 28.912(17)
_cell_length_c                 19.784(17)
_cell_measurement_reflns_used  25
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    ?
_cell_measurement_theta_min    ?
_cell_volume                   14322(17)
_computing_cell_refinement     SMART
_computing_data_collection     'SMART (Bruker, 1997)'
_computing_data_reduction      'SAINT (Bruker, 1997)'
_computing_molecular_graphics  'SHELXTL (Bruker, 1997)'
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution  'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature    293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'Bruker SMART CCD area-detector'
_diffrn_measurement_method     '\f and \w scans'
_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 0.1331
_diffrn_reflns_av_sigmaI/netI  0.0908
_diffrn_reflns_limit_h_max     34
_diffrn_reflns_limit_h_min     -29
_diffrn_reflns_limit_k_max     33
_diffrn_reflns_limit_k_min     -34
_diffrn_reflns_limit_l_max     23
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_number          19336
_diffrn_reflns_reduction_process ?
_diffrn_reflns_theta_full      25.02
_diffrn_reflns_theta_max       25.02
_diffrn_reflns_theta_min       1.41
_diffrn_standards_decay_%      ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number       ?
_exptl_absorpt_coefficient_mu  1.807
_exptl_absorpt_correction_T_max 0.7138
_exptl_absorpt_correction_T_min 0.6131
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 1997)'
_exptl_crystal_colour          orange
_exptl_crystal_density_diffrn  1.465
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     block
_exptl_crystal_F_000           6480
_exptl_crystal_size_max        0.30
_exptl_crystal_size_mid        0.25
_exptl_crystal_size_min        0.20
_exptl_crystal_size_rad        ?
_refine_diff_density_max       1.211
_refine_diff_density_min       -0.400
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack ?
_refine_ls_abs_structure_Rogers ?
_refine_ls_extinction_coef     ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_all ?
_refine_ls_goodness_of_fit_ref 0.957
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_constraints  ?
_refine_ls_number_parameters   192
_refine_ls_number_reflns       2823
_refine_ls_number_restraints   27
_refine_ls_restrained_S_all    0.968
_refine_ls_restrained_S_obs    ?
_refine_ls_R_factor_all        0.1282
_refine_ls_R_factor_gt         0.0572
_refine_ls_shift/su_max        0.001
_refine_ls_shift/su_mean       0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.084P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_all       ?
_refine_ls_wR_factor_ref       0.1937
_reflns_number_gt              1496
_reflns_number_total           2823
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y,y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Fe1 0.18215(5) 0.18690(5) 0.08669(6) 0.0440(4) Uani d . 1 . . Fe
Zn1 0.14007(4) 0.3333 0.0833 0.0350(4) Uani d S 1 . . Zn
S1 0.11352(8) 0.37230(9) 0.00270(10) 0.0448(6) Uani d . 1 . . S
N1 0.1693(2) 0.3086(2) 0.0038(3) 0.0342(15) Uani d . 1 . . N
N2 0.1657(3) 0.3266(2) -0.0608(3) 0.0377(15) Uani d . 1 . . N
N3 0.1342(3) 0.3694(3) -0.1264(3) 0.059(2) Uani d D 1 . . N
H1 0.1289 0.3496 -0.1638 0.088 Uiso d RD 1 . . H
H2 0.1089 0.3784 -0.1317 0.088 Uiso d RD 1 . . H
C1 0.1517(5) 0.1457(4) -0.0020(6) 0.072(3) Uani d . 1 . . C
H1A 0.1460 0.1609 -0.0433 0.087 Uiso calc R 1 . . H
C2 0.1986(4) 0.1472(4) 0.0147(6) 0.072(3) Uani d . 1 . . C
H2A 0.2310 0.1621 -0.0131 0.086 Uiso calc R 1 . . H
C3 0.1915(4) 0.1223(4) 0.0772(7) 0.084(4) Uani d . 1 . . C
H3A 0.2183 0.1169 0.1008 0.101 Uiso calc R 1 . . H
C4 0.1408(5) 0.1074(4) 0.1015(6) 0.085(3) Uani d . 1 . . C
H4A 0.1249 0.0889 0.1440 0.102 Uiso calc R 1 . . H
C5 0.1148(4) 0.1221(4) 0.0492(7) 0.081(3) Uani d . 1 . . C
H5A 0.0783 0.1162 0.0502 0.097 Uiso calc R 1 . . H
C6 0.2478(3) 0.2606(3) 0.0960(4) 0.046(2) Uani d . 1 . . C
H6A 0.2817 0.2734 0.0722 0.055 Uiso calc R 1 . . H
C7 0.2346(4) 0.2354(4) 0.1595(4) 0.055(2) Uani d . 1 . . C
H7A 0.2576 0.2271 0.1872 0.066 Uiso calc R 1 . . H
C8 0.1812(4) 0.2221(3) 0.1755(4) 0.051(2) Uani d . 1 . . C
H8A 0.1616 0.2032 0.2163 0.061 Uiso calc R 1 . . H
C9 0.1607(3) 0.2397(3) 0.1225(4) 0.0408(19) Uani d . 1 . . C
H9A 0.1252 0.2361 0.1202 0.049 Uiso calc R 1 . . H
C10 0.2031(3) 0.2647(3) 0.0722(3) 0.0346(17) Uani d . 1 . . C
C11 0.2000(3) 0.2879(3) 0.0086(3) 0.0355(18) Uani d . 1 . . C
C12 0.2335(4) 0.2882(4) -0.0496(4) 0.056(2) Uani d . 1 . . C
H12A 0.2325 0.3103 -0.0851 0.085 Uiso calc PR 0.50 . . H
H12B 0.2198 0.2525 -0.0660 0.085 Uiso calc PR 0.50 . . H
H12C 0.2697 0.3022 -0.0347 0.085 Uiso calc PR 0.50 . . H
H12D 0.2488 0.2663 -0.0388 0.085 Uiso calc PR 0.50 . . H
H12E 0.2616 0.3241 -0.0579 0.085 Uiso calc PR 0.50 . . H
H12F 0.2116 0.2744 -0.0892 0.085 Uiso calc PR 0.50 . . H
C13 0.1404(3) 0.3532(3) -0.0635(4) 0.043(2) Uani d . 1 . . C
C14 0.0242(7) 0.0871(7) 0.2264(10) 0.100(8) Uani d PDU 0.50 . . C
H14A 0.0175 0.0642 0.1874 0.120 Uiso calc PR 0.50 . . H
H14B 0.0555 0.0911 0.2497 0.120 Uiso calc PR 0.50 . . H
C15 0.0330(9) 0.1424(8) 0.2040(10) 0.129(10) Uani d PDU 0.50 . . C
H15A 0.0704 0.1695 0.2080 0.155 Uiso calc PR 0.50 . . H
H15B 0.0219 0.1412 0.1575 0.155 Uiso calc PR 0.50 . . H
O1 0.0000 0.1543(6) 0.2500 0.190(13) Uani d SPDU 0.50 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.0500(8) 0.0483(8) 0.0451(7) 0.0331(6) -0.0001(6) 0.0037(6)
Zn1 0.0439(6) 0.0413(8) 0.0191(6) 0.0206(4) -0.0009(3) -0.0018(5)
S1 0.0572(13) 0.0604(14) 0.0287(10) 0.0384(12) -0.0016(9) 0.0008(9)
N1 0.045(4) 0.039(4) 0.019(3) 0.022(3) -0.007(3) -0.002(3)
N2 0.053(4) 0.049(4) 0.019(3) 0.031(4) 0.000(3) 0.001(3)
N3 0.098(6) 0.085(6) 0.024(4) 0.069(5) -0.003(4) 0.007(3)
C1 0.088(8) 0.067(7) 0.067(7) 0.042(7) -0.019(6) -0.026(6)
C2 0.071(7) 0.059(7) 0.094(8) 0.040(6) 0.007(6) -0.007(6)
C3 0.071(8) 0.066(7) 0.140(11) 0.053(6) -0.003(8) -0.007(7)
C4 0.100(9) 0.046(6) 0.111(10) 0.038(7) 0.027(8) 0.013(6)
C5 0.057(7) 0.054(7) 0.134(11) 0.030(6) -0.019(7) -0.022(7)
C6 0.046(5) 0.054(5) 0.038(5) 0.024(4) -0.003(4) 0.003(4)
C7 0.068(6) 0.073(6) 0.037(5) 0.045(5) -0.014(4) 0.001(4)
C8 0.067(6) 0.061(6) 0.029(4) 0.034(5) 0.005(4) 0.009(4)
C9 0.051(5) 0.048(5) 0.032(4) 0.032(4) 0.004(4) 0.005(4)
C10 0.042(4) 0.040(4) 0.024(4) 0.023(4) -0.002(3) 0.001(3)
C11 0.050(5) 0.035(4) 0.022(4) 0.021(4) -0.004(3) -0.001(3)
C12 0.074(6) 0.081(7) 0.030(4) 0.051(6) 0.008(4) 0.007(4)
C13 0.059(5) 0.052(5) 0.023(4) 0.032(5) -0.005(4) -0.003(4)
C14 0.105(11) 0.113(11) 0.100(11) 0.067(9) 0.012(8) -0.017(8)
C15 0.119(13) 0.139(13) 0.123(13) 0.060(9) 0.013(9) 0.006(9)
O1 0.195(14) 0.182(15) 0.198(16) 0.098(7) 0.007(9) 0.004(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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'
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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 Fe1 C3 . . 40.4(4) ?
C4 Fe1 C2 . . 68.3(5) ?
C3 Fe1 C2 . . 40.2(4) ?
C4 Fe1 C6 . . 153.5(4) ?
C3 Fe1 C6 . . 119.3(4) ?
C2 Fe1 C6 . . 107.2(4) ?
C4 Fe1 C10 . . 163.8(4) ?
C3 Fe1 C10 . . 154.5(4) ?
C2 Fe1 C10 . . 120.1(4) ?
C6 Fe1 C10 . . 41.3(3) ?
C4 Fe1 C8 . . 107.2(4) ?
C3 Fe1 C8 . . 125.6(5) ?
C2 Fe1 C8 . . 162.4(4) ?
C6 Fe1 C8 . . 68.7(3) ?
C10 Fe1 C8 . . 68.9(3) ?
C4 Fe1 C9 . . 125.1(4) ?
C3 Fe1 C9 . . 162.4(4) ?
C2 Fe1 C9 . . 155.7(4) ?
C6 Fe1 C9 . . 70.0(3) ?
C10 Fe1 C9 . . 41.9(3) ?
C8 Fe1 C9 . . 40.7(3) ?
C4 Fe1 C5 . . 42.1(4) ?
C3 Fe1 C5 . . 68.1(4) ?
C2 Fe1 C5 . . 67.3(4) ?
C6 Fe1 C5 . . 162.4(4) ?
C10 Fe1 C5 . . 125.5(4) ?
C8 Fe1 C5 . . 121.6(4) ?
C9 Fe1 C5 . . 107.7(4) ?
C4 Fe1 C7 . . 119.5(4) ?
C3 Fe1 C7 . . 107.5(4) ?
C2 Fe1 C7 . . 125.2(4) ?
C6 Fe1 C7 . . 40.3(3) ?
C10 Fe1 C7 . . 68.6(3) ?
C8 Fe1 C7 . . 40.8(3) ?
C9 Fe1 C7 . . 69.1(3) ?
C5 Fe1 C7 . . 156.6(5) ?
C4 Fe1 C1 . . 67.9(5) ?
C3 Fe1 C1 . . 66.6(5) ?
C2 Fe1 C1 . . 39.4(4) ?
C6 Fe1 C1 . . 126.1(4) ?
C10 Fe1 C1 . . 108.9(4) ?
C8 Fe1 C1 . . 156.5(4) ?
C9 Fe1 C1 . . 121.9(4) ?
C5 Fe1 C1 . . 39.3(4) ?
C7 Fe1 C1 . . 162.0(4) ?
N1 Zn1 N1 . 17_554 109.2(3) ?
N1 Zn1 S1 . 17_554 137.38(17) ?
N1 Zn1 S1 17_554 17_554 86.31(17) ?
N1 Zn1 S1 . . 86.31(17) ?
N1 Zn1 S1 17_554 . 137.39(17) ?
S1 Zn1 S1 17_554 . 109.12(12) ?
C13 S1 Zn1 . . 93.2(3) ?
C11 N1 N2 . . 115.6(6) ?
C11 N1 Zn1 . . 126.3(4) ?
N2 N1 Zn1 . . 116.4(4) ?
C13 N2 N1 . . 115.2(6) ?
C13 N3 H1 . . 122.6 ?
C13 N3 H2 . . 117.9 ?
H1 N3 H2 . . 100.6 ?
C2 C1 C5 . . 110.2(11) ?
C2 C1 Fe1 . . 69.3(6) ?
C5 C1 Fe1 . . 70.2(6) ?
C2 C1 H1A . . 124.9 ?
C5 C1 H1A . . 124.9 ?
Fe1 C1 H1A . . 124.9 ?
C1 C2 C3 . . 108.0(10) ?
C1 C2 Fe1 . . 71.3(6) ?
C3 C2 Fe1 . . 69.8(6) ?
C1 C2 H2A . . 126.0 ?
C3 C2 H2A . . 126.0 ?
Fe1 C2 H2A . . 126.0 ?
C4 C3 C2 . . 109.0(10) ?
C4 C3 Fe1 . . 69.2(5) ?
C2 C3 Fe1 . . 70.0(6) ?
C4 C3 H3A . . 125.5 ?
C2 C3 H3A . . 125.5 ?
Fe1 C3 H3A . . 125.5 ?
C3 C4 C5 . . 106.4(11) ?
C3 C4 Fe1 . . 70.4(6) ?
C5 C4 Fe1 . . 70.4(6) ?
C3 C4 H4A . . 126.7 ?
C5 C4 H4A . . 126.7 ?
Fe1 C4 H4A . . 126.7 ?
C1 C5 C4 . . 106.3(9) ?
C1 C5 Fe1 . . 70.5(6) ?
C4 C5 Fe1 . . 67.5(6) ?
C1 C5 H5A . . 126.8 ?
C4 C5 H5A . . 126.8 ?
Fe1 C5 H5A . . 126.8 ?
C7 C6 C10 . . 108.4(7) ?
C7 C6 Fe1 . . 70.6(5) ?
C10 C6 Fe1 . . 69.5(4) ?
C7 C6 H6A . . 125.8 ?
C10 C6 H6A . . 125.8 ?
Fe1 C6 H6A . . 125.8 ?
C6 C7 C8 . . 108.3(7) ?
C6 C7 Fe1 . . 69.1(5) ?
C8 C7 Fe1 . . 69.0(5) ?
C6 C7 H7A . . 125.8 ?
C8 C7 H7A . . 125.8 ?
Fe1 C7 H7A . . 125.8 ?
C9 C8 C7 . . 109.2(7) ?
C9 C8 Fe1 . . 69.7(4) ?
C7 C8 Fe1 . . 70.1(5) ?
C9 C8 H8A . . 125.4 ?
C7 C8 H8A . . 125.4 ?
Fe1 C8 H8A . . 125.4 ?
C8 C9 C10 . . 106.6(7) ?
C8 C9 Fe1 . . 69.6(5) ?
C10 C9 Fe1 . . 69.0(4) ?
C8 C9 H9A . . 126.7 ?
C10 C9 H9A . . 126.7 ?
Fe1 C9 H9A . . 126.7 ?
C6 C10 C11 . . 126.1(7) ?
C6 C10 C9 . . 107.6(6) ?
C11 C10 C9 . . 126.3(7) ?
C6 C10 Fe1 . . 69.2(4) ?
C11 C10 Fe1 . . 125.4(5) ?
C9 C10 Fe1 . . 69.1(4) ?
N1 C11 C10 . . 119.4(6) ?
N1 C11 C12 . . 121.9(6) ?
C10 C11 C12 . . 118.7(7) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C12 H12D . . 109.5 ?
H12A C12 H12D . . 141.1 ?
H12B C12 H12D . . 56.3 ?
H12C C12 H12D . . 56.3 ?
C11 C12 H12E . . 109.5 ?
H12A C12 H12E . . 56.3 ?
H12B C12 H12E . . 141.1 ?
H12C C12 H12E . . 56.3 ?
H12D C12 H12E . . 109.5 ?
C11 C12 H12F . . 109.5 ?
H12A C12 H12F . . 56.3 ?
H12B C12 H12F . . 56.3 ?
H12C C12 H12F . . 141.1 ?
H12D C12 H12F . . 109.5 ?
H12E C12 H12F . . 109.5 ?
N2 C13 N3 . . 116.5(7) ?
N2 C13 S1 . . 128.8(6) ?
N3 C13 S1 . . 114.7(6) ?
C14 C14 C15 6 . 106.6(5) ?
C14 C14 H14A 6 . 110.4 ?
C15 C14 H14A . . 110.4 ?
C14 C14 H14B 6 . 110.4 ?
C15 C14 H14B . . 110.4 ?
H14A C14 H14B . . 108.6 ?
O1 C15 C14 . . 105.8(5) ?
O1 C15 H15A . . 110.6 ?
C14 C15 H15A . . 110.6 ?
O1 C15 H15B . . 110.6 ?
C14 C15 H15B . . 110.6 ?
H15A C15 H15B . . 108.7 ?
C15 O1 C15 6 . 112.5(7) ?
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
Fe1 C4 . 2.012(10) ?
Fe1 C3 . 2.027(9) ?
Fe1 C2 . 2.029(10) ?
Fe1 C6 . 2.033(8) ?
Fe1 C10 . 2.037(7) ?
Fe1 C8 . 2.038(8) ?
Fe1 C9 . 2.040(7) ?
Fe1 C5 . 2.050(10) ?
Fe1 C7 . 2.053(9) ?
Fe1 C1 . 2.055(10) ?
Zn1 N1 . 2.076(6) ?
Zn1 N1 17_554 2.076(6) ?
Zn1 S1 17_554 2.295(2) ?
Zn1 S1 . 2.295(2) ?
S1 C13 . 1.748(8) ?
N1 C11 . 1.300(9) ?
N1 N2 . 1.402(8) ?
N2 C13 . 1.301(9) ?
N3 C13 . 1.372(9) ?
N3 H1 . 0.8985 ?
N3 H2 . 0.8973 ?
C1 C2 . 1.376(13) ?
C1 C5 . 1.380(14) ?
C1 H1A . 0.9800 ?
C2 C3 . 1.394(14) ?
C2 H2A . 0.9800 ?
C3 C4 . 1.393(13) ?
C3 H3A . 0.9800 ?
C4 C5 . 1.459(15) ?
C4 H4A . 0.9800 ?
C5 H5A . 0.9800 ?
C6 C7 . 1.406(11) ?
C6 C10 . 1.436(10) ?
C6 H6A . 0.9800 ?
C7 C8 . 1.428(11) ?
C7 H7A . 0.9800 ?
C8 C9 . 1.419(10) ?
C8 H8A . 0.9800 ?
C9 C10 . 1.458(10) ?
C9 H9A . 0.9800 ?
C10 C11 . 1.448(9) ?
C11 C12 . 1.501(10) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C12 H12D . 0.9600 ?
C12 H12E . 0.9600 ?
C12 H12F . 0.9600 ?
C14 C14 6 1.531(10) ?
C14 C15 . 1.553(9) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 O1 . 1.479(6) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
O1 C15 6 1.479(6) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 Zn1 S1 C13 . . . . -2.0(3) ?
N1 Zn1 S1 C13 17_554 . . . 112.7(4) ?
S1 Zn1 S1 C13 17_554 . . . -141.3(3) ?
N1 Zn1 N1 C11 17_554 . . . 29.6(5) ?
S1 Zn1 N1 C11 17_554 . . . -76.6(7) ?
S1 Zn1 N1 C11 . . . . 169.0(6) ?
N1 Zn1 N1 N2 17_554 . . . -135.0(5) ?
S1 Zn1 N1 N2 17_554 . . . 118.8(4) ?
S1 Zn1 N1 N2 . . . . 4.3(5) ?
C11 N1 N2 C13 . . . . -171.7(7) ?
Zn1 N1 N2 C13 . . . . -5.5(8) ?
C4 Fe1 C1 C2 . . . . -82.2(7) ?
C3 Fe1 C1 C2 . . . . -38.3(6) ?
C6 Fe1 C1 C2 . . . . 71.9(8) ?
C10 Fe1 C1 C2 . . . . 114.7(7) ?
C8 Fe1 C1 C2 . . . . -164.8(8) ?
C9 Fe1 C1 C2 . . . . 159.2(6) ?
C5 Fe1 C1 C2 . . . . -121.9(10) ?
C7 Fe1 C1 C2 . . . . 35.9(16) ?
C4 Fe1 C1 C5 . . . . 39.7(6) ?
C3 Fe1 C1 C5 . . . . 83.6(7) ?
C2 Fe1 C1 C5 . . . . 121.9(10) ?
C6 Fe1 C1 C5 . . . . -166.2(6) ?
C10 Fe1 C1 C5 . . . . -123.4(6) ?
C8 Fe1 C1 C5 . . . . -42.8(13) ?
C9 Fe1 C1 C5 . . . . -78.9(7) ?
C7 Fe1 C1 C5 . . . . 157.9(11) ?
C5 C1 C2 C3 . . . . 2.2(12) ?
Fe1 C1 C2 C3 . . . . 60.5(7) ?
C5 C1 C2 Fe1 . . . . -58.3(7) ?
C4 Fe1 C2 C1 . . . . 81.3(7) ?
C3 Fe1 C2 C1 . . . . 118.2(10) ?
C6 Fe1 C2 C1 . . . . -126.5(7) ?
C10 Fe1 C2 C1 . . . . -83.3(7) ?
C8 Fe1 C2 C1 . . . . 159.8(11) ?
C9 Fe1 C2 C1 . . . . -47.2(13) ?
C5 Fe1 C2 C1 . . . . 35.6(6) ?
C7 Fe1 C2 C1 . . . . -167.2(6) ?
C4 Fe1 C2 C3 . . . . -36.9(7) ?
C6 Fe1 C2 C3 . . . . 115.3(7) ?
C10 Fe1 C2 C3 . . . . 158.5(6) ?
C8 Fe1 C2 C3 . . . . 41.6(16) ?
C9 Fe1 C2 C3 . . . . -165.4(8) ?
C5 Fe1 C2 C3 . . . . -82.5(7) ?
C7 Fe1 C2 C3 . . . . 74.7(8) ?
C1 Fe1 C2 C3 . . . . -118.2(10) ?
C1 C2 C3 C4 . . . . -3.0(12) ?
Fe1 C2 C3 C4 . . . . 58.4(7) ?
C1 C2 C3 Fe1 . . . . -61.4(7) ?
C2 Fe1 C3 C4 . . . . -120.5(10) ?
C6 Fe1 C3 C4 . . . . 157.5(7) ?
C10 Fe1 C3 C4 . . . . -168.0(8) ?
C8 Fe1 C3 C4 . . . . 73.8(9) ?
C9 Fe1 C3 C4 . . . . 39.4(17) ?
C5 Fe1 C3 C4 . . . . -40.3(8) ?
C7 Fe1 C3 C4 . . . . 115.2(8) ?
C1 Fe1 C3 C4 . . . . -83.0(8) ?
C4 Fe1 C3 C2 . . . . 120.5(10) ?
C6 Fe1 C3 C2 . . . . -82.0(7) ?
C10 Fe1 C3 C2 . . . . -47.4(12) ?
C8 Fe1 C3 C2 . . . . -165.7(6) ?
C9 Fe1 C3 C2 . . . . 159.9(11) ?
C5 Fe1 C3 C2 . . . . 80.2(7) ?
C7 Fe1 C3 C2 . . . . -124.2(7) ?
C1 Fe1 C3 C2 . . . . 37.5(6) ?
C2 C3 C4 C5 . . . . 2.7(12) ?
Fe1 C3 C4 C5 . . . . 61.5(7) ?
C2 C3 C4 Fe1 . . . . -58.9(7) ?
C2 Fe1 C4 C3 . . . . 36.8(7) ?
C6 Fe1 C4 C3 . . . . -48.4(13) ?
C10 Fe1 C4 C3 . . . . 161.2(12) ?
C8 Fe1 C4 C3 . . . . -125.1(8) ?
C9 Fe1 C4 C3 . . . . -166.4(7) ?
C5 Fe1 C4 C3 . . . . 116.5(10) ?
C7 Fe1 C4 C3 . . . . -82.4(8) ?
C1 Fe1 C4 C3 . . . . 79.3(8) ?
C3 Fe1 C4 C5 . . . . -116.5(10) ?
C2 Fe1 C4 C5 . . . . -79.7(7) ?
C6 Fe1 C4 C5 . . . . -164.9(8) ?
C10 Fe1 C4 C5 . . . . 44.7(18) ?
C8 Fe1 C4 C5 . . . . 118.4(7) ?
C9 Fe1 C4 C5 . . . . 77.1(8) ?
C7 Fe1 C4 C5 . . . . 161.2(6) ?
C1 Fe1 C4 C5 . . . . -37.1(6) ?
C2 C1 C5 C4 . . . . -0.5(12) ?
Fe1 C1 C5 C4 . . . . -58.3(7) ?
C2 C1 C5 Fe1 . . . . 57.8(7) ?
C3 C4 C5 C1 . . . . -1.4(12) ?
Fe1 C4 C5 C1 . . . . 60.2(7) ?
C3 C4 C5 Fe1 . . . . -61.6(7) ?
C4 Fe1 C5 C1 . . . . -117.9(9) ?
C3 Fe1 C5 C1 . . . . -79.3(7) ?
C2 Fe1 C5 C1 . . . . -35.7(6) ?
C6 Fe1 C5 C1 . . . . 39.4(15) ?
C10 Fe1 C5 C1 . . . . 76.0(7) ?
C8 Fe1 C5 C1 . . . . 161.4(6) ?
C9 Fe1 C5 C1 . . . . 119.0(6) ?
C7 Fe1 C5 C1 . . . . -162.9(9) ?
C3 Fe1 C5 C4 . . . . 38.7(7) ?
C2 Fe1 C5 C4 . . . . 82.2(7) ?
C6 Fe1 C5 C4 . . . . 157.4(11) ?
C10 Fe1 C5 C4 . . . . -166.1(6) ?
C8 Fe1 C5 C4 . . . . -80.6(7) ?
C9 Fe1 C5 C4 . . . . -123.1(6) ?
C7 Fe1 C5 C4 . . . . -45.0(12) ?
C1 Fe1 C5 C4 . . . . 117.9(9) ?
C4 Fe1 C6 C7 . . . . -48.8(11) ?
C3 Fe1 C6 C7 . . . . -82.6(7) ?
C2 Fe1 C6 C7 . . . . -124.5(6) ?
C10 Fe1 C6 C7 . . . . 119.2(7) ?
C8 Fe1 C6 C7 . . . . 37.3(5) ?