#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/15/2221518.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_2221518
loop_
_publ_author_name
'Vikneswaran, M. R.'
'Teoh, Siang Guan'
'Razak, Ibrahim Abdul'
'Fun, Hoong-Kun'
_publ_section_title
;
 Bis(ferrocenecarbaldehyde
 thiosemicarbazonato-κ²N¹,S)zinc
;
_journal_coeditor_code           TK2381
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m373
_journal_page_last               m374
_journal_paper_doi               10.1107/S1600536809007363
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe2 Zn (C5 H5)2 (C7 H7 N3 S)2]'
_chemical_formula_moiety         'C24 H24 Fe2 N6 S2 Zn'
_chemical_formula_sum            'C24 H24 Fe2 N6 S2 Zn'
_chemical_formula_weight         637.68
_chemical_name_systematic
;
Bis(ferrocenecarbaldehyde thiosemicarbazonato-κ²N,S)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 105.2520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8483(2)
_cell_length_b                   14.7547(2)
_cell_length_c                   16.1686(2)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.0
_cell_measurement_theta_min      2.4
_cell_volume                     2496.85(7)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'π and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61395
_diffrn_reflns_theta_full        35.4
_diffrn_reflns_theta_max         35.4
_diffrn_reflns_theta_min         1.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         11266
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+0.3689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.010
_reflns_number_gt                7721
_reflns_number_total             11266
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2381.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2496.85(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221518
_cod_database_fobs_code          2221518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
Zn Zn1 0.360473(19) 0.818097(14) 0.175658(12) 0.01591(5) Uani d . 1 . .
Fe Fe1 0.60392(3) 0.553115(18) 0.319621(17) 0.02062(7) Uani d . 1 . .
Fe Fe2 0.65545(3) 0.713991(19) -0.064830(17) 0.02060(7) Uani d . 1 . .
S S1 0.33717(5) 0.96352(3) 0.21462(3) 0.02417(11) Uani d . 1 . .
S S2 0.19130(4) 0.72073(3) 0.14688(3) 0.02045(10) Uani d . 1 . .
N N6 0.13760(17) 0.62297(12) 0.00529(11) 0.0229(3) Uani d D 1 . .
C C1 0.48096(17) 0.96209(12) 0.29426(11) 0.0173(3) Uani d . 1 . .
C C2 0.21813(17) 0.68618(12) 0.04915(11) 0.0179(3) Uani d . 1 . .
C C3 0.62251(17) 0.75580(12) 0.28741(11) 0.0190(3) Uani d . 1 . .
H H3A 0.6967 0.7718 0.3286 0.023 Uiso calc R 1 . .
C C4 0.47629(17) 0.81122(12) 0.02822(12) 0.0188(3) Uani d . 1 . .
H H4A 0.5304 0.8539 0.0616 0.023 Uiso calc R 1 . .
C C5 0.61764(18) 0.66613(12) 0.25081(12) 0.0198(4) Uani d . 1 . .
C C6 0.72976(19) 0.61046(13) 0.26228(13) 0.0252(4) Uani d . 1 . .
H H6A 0.8176 0.6286 0.2907 0.030 Uiso calc R 1 . .
C C7 0.6908(2) 0.52516(14) 0.22429(15) 0.0304(5) Uani d . 1 . .
H H7A 0.7471 0.4735 0.2231 0.037 Uiso calc R 1 . .
C C8 0.5564(2) 0.52614(14) 0.19008(13) 0.0263(4) Uani d . 1 . .
H H8A 0.5041 0.4752 0.1616 0.032 Uiso calc R 1 . .
C C9 0.50977(19) 0.61241(13) 0.20639(12) 0.0232(4) Uani d . 1 . .
H H9A 0.4203 0.6319 0.1903 0.028 Uiso calc R 1 . .
C C10 0.5945(3) 0.59366(17) 0.43946(14) 0.0393(6) Uani d . 1 . .
H H10A 0.6008 0.6563 0.4604 0.047 Uiso calc R 1 . .
C C11 0.6971(3) 0.53416(18) 0.44599(15) 0.0451(7) Uani d . 1 . .
H H11A 0.7872 0.5478 0.4727 0.054 Uiso calc R 1 . .
C C12 0.6479(2) 0.44998(17) 0.40671(16) 0.0417(6) Uani d . 1 . .
H H12A 0.6977 0.3956 0.4023 0.050 Uiso calc R 1 . .
C C13 0.5132(2) 0.45957(15) 0.37643(14) 0.0343(5) Uani d . 1 . .
H H13A 0.4533 0.4130 0.3468 0.041 Uiso calc R 1 . .
C C14 0.4806(3) 0.54866(16) 0.39660(15) 0.0358(5) Uani d . 1 . .
H H14A 0.3943 0.5744 0.3830 0.043 Uiso calc R 1 . .
C C15 0.50287(17) 0.78963(13) -0.05250(11) 0.0187(3) Uani d . 1 . .
C C16 0.58907(19) 0.84334(14) -0.08659(13) 0.0236(4) Uani d . 1 . .
H H16A 0.6338 0.8981 -0.0604 0.028 Uiso calc R 1 . .
C C17 0.5977(2) 0.80355(14) -0.16440(13) 0.0266(4) Uani d . 1 . .
H H17A 0.6500 0.8257 -0.2012 0.032 Uiso calc R 1 . .
C C18 0.5194(2) 0.72454(14) -0.17923(12) 0.0251(4) Uani d . 1 . .
H H18A 0.5089 0.6831 -0.2280 0.030 Uiso calc R 1 . .
C C19 0.46084(18) 0.71495(13) -0.11123(12) 0.0211(4) Uani d . 1 . .
H H19A 0.4025 0.6663 -0.1049 0.025 Uiso calc R 1 . .
C C20 0.8388(2) 0.71997(17) 0.01123(15) 0.0353(5) Uani d . 1 . .
H H20A 0.8880 0.7752 0.0308 0.042 Uiso calc R 1 . .
C C21 0.7588(2) 0.67432(18) 0.05388(15) 0.0408(6) Uani d . 1 . .
H H21A 0.7429 0.6921 0.1086 0.049 Uiso calc R 1 . .
C C22 0.7063(2) 0.59671(17) 0.00334(17) 0.0416(6) Uani d . 1 . .
H H22A 0.6478 0.5521 0.0171 0.050 Uiso calc R 1 . .
C C23 0.7539(2) 0.59651(16) -0.06984(16) 0.0370(5) Uani d . 1 . .
H H23A 0.7335 0.5518 -0.1162 0.044 Uiso calc R 1 . .
C C24 0.8343(2) 0.67154(17) -0.06532(16) 0.0362(5) Uani d . 1 . .
H H24A 0.8798 0.6880 -0.1081 0.043 Uiso calc R 1 . .
N N5 0.50939(17) 1.03882(12) 0.34266(11) 0.0241(4) Uani d . 1 . .
N N1 0.53245(14) 0.81584(10) 0.26777(9) 0.0164(3) Uani d . 1 . .
N N2 0.56360(14) 0.89628(10) 0.31495(9) 0.0169(3) Uani d . 1 . .
N N3 0.38768(14) 0.77964(10) 0.06093(9) 0.0176(3) Uani d . 1 . .
N N4 0.30745(14) 0.71515(10) 0.01374(9) 0.0179(3) Uani d . 1 . .
H H1N6 0.0846(18) 0.6050(15) 0.0255(13) 0.020(6) Uiso d D 1 . .
H H2N5 0.471(2) 1.0838(18) 0.3241(16) 0.032(7) Uiso d . 1 . .
H H1N5 0.592(3) 1.0432(18) 0.3714(17) 0.046(8) Uiso d . 1 . .
H H2N6 0.136(3) 0.6177(19) -0.0447(18) 0.045(8) Uiso d . 1 . .
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'
Fe Fe 0.3463 0.8444 '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'
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
N3 Zn1 N1 . . 109.51(6) ?
N3 Zn1 S1 . . 124.78(5) ?
N1 Zn1 S1 . . 87.73(4) ?
N3 Zn1 S2 . . 86.58(4) ?
N1 Zn1 S2 . . 131.68(4) ?
S1 Zn1 S2 . . 120.66(2) ?
C6 Fe1 C5 . . 41.53(8) ?
C6 Fe1 C12 . . 124.29(10) ?
C5 Fe1 C12 . . 162.08(9) ?
C6 Fe1 C9 . . 69.48(8) ?
C5 Fe1 C9 . . 41.36(7) ?
C12 Fe1 C9 . . 155.16(9) ?
C6 Fe1 C11 . . 107.38(9) ?
C5 Fe1 C11 . . 124.81(9) ?
C12 Fe1 C11 . . 41.02(10) ?
C9 Fe1 C11 . . 162.19(10) ?
C6 Fe1 C13 . . 161.43(9) ?
C5 Fe1 C13 . . 155.78(9) ?
C12 Fe1 C13 . . 40.64(10) ?
C9 Fe1 C13 . . 120.30(9) ?
C11 Fe1 C13 . . 68.25(9) ?
C6 Fe1 C7 . . 40.64(8) ?
C5 Fe1 C7 . . 68.82(8) ?
C12 Fe1 C7 . . 107.36(11) ?
C9 Fe1 C7 . . 68.45(8) ?
C11 Fe1 C7 . . 121.29(11) ?
C13 Fe1 C7 . . 124.91(9) ?
C6 Fe1 C14 . . 156.25(9) ?
C5 Fe1 C14 . . 120.75(9) ?
C12 Fe1 C14 . . 68.26(11) ?
C9 Fe1 C14 . . 107.75(10) ?
C11 Fe1 C14 . . 67.67(11) ?
C13 Fe1 C14 . . 40.55(10) ?
C7 Fe1 C14 . . 162.02(9) ?
C6 Fe1 C10 . . 121.07(9) ?
C5 Fe1 C10 . . 107.83(9) ?
C12 Fe1 C10 . . 68.13(11) ?
C9 Fe1 C10 . . 125.65(10) ?
C11 Fe1 C10 . . 39.88(11) ?
C13 Fe1 C10 . . 67.95(9) ?
C7 Fe1 C10 . . 156.08(10) ?
C14 Fe1 C10 . . 40.24(9) ?
C6 Fe1 C8 . . 68.53(8) ?
C5 Fe1 C8 . . 68.69(8) ?
C12 Fe1 C8 . . 120.50(10) ?
C9 Fe1 C8 . . 40.48(8) ?
C11 Fe1 C8 . . 156.15(11) ?
C13 Fe1 C8 . . 107.73(9) ?
C7 Fe1 C8 . . 40.36(9) ?
C14 Fe1 C8 . . 125.53(9) ?
C10 Fe1 C8 . . 162.43(10) ?
C21 Fe2 C16 . . 120.90(9) ?
C21 Fe2 C24 . . 68.13(10) ?
C16 Fe2 C24 . . 125.45(10) ?
C21 Fe2 C19 . . 127.32(10) ?
C16 Fe2 C19 . . 69.30(8) ?
C24 Fe2 C19 . . 153.00(9) ?
C21 Fe2 C20 . . 40.49(11) ?
C16 Fe2 C20 . . 107.86(9) ?
C24 Fe2 C20 . . 40.63(9) ?
C19 Fe2 C20 . . 164.97(9) ?
C21 Fe2 C18 . . 163.86(11) ?
C16 Fe2 C18 . . 68.57(8) ?
C24 Fe2 C18 . . 118.71(9) ?
C19 Fe2 C18 . . 40.42(8) ?
C20 Fe2 C18 . . 153.60(10) ?
C21 Fe2 C22 . . 41.12(11) ?
C16 Fe2 C22 . . 156.54(10) ?
C24 Fe2 C22 . . 67.73(10) ?
C19 Fe2 C22 . . 108.00(9) ?
C20 Fe2 C22 . . 68.37(10) ?
C18 Fe2 C22 . . 125.37(10) ?
C21 Fe2 C23 . . 68.33(10) ?
C16 Fe2 C23 . . 161.78(10) ?
C24 Fe2 C23 . . 40.01(10) ?
C19 Fe2 C23 . . 119.33(9) ?
C20 Fe2 C23 . . 68.03(9) ?
C18 Fe2 C23 . . 106.76(9) ?
C22 Fe2 C23 . . 40.27(10) ?
C21 Fe2 C15 . . 108.85(8) ?
C16 Fe2 C15 . . 41.30(8) ?
C24 Fe2 C15 . . 163.88(9) ?
C19 Fe2 C15 . . 41.40(7) ?
C20 Fe2 C15 . . 126.89(8) ?
C18 Fe2 C15 . . 68.74(8) ?
C22 Fe2 C15 . . 121.20(9) ?
C23 Fe2 C15 . . 155.18(9) ?
C21 Fe2 C17 . . 154.70(10) ?
C16 Fe2 C17 . . 40.47(8) ?
C24 Fe2 C17 . . 106.82(10) ?
C19 Fe2 C17 . . 68.58(8) ?
C20 Fe2 C17 . . 119.49(10) ?
C18 Fe2 C17 . . 40.72(8) ?
C22 Fe2 C17 . . 162.00(10) ?
C23 Fe2 C17 . . 124.70(9) ?
C15 Fe2 C17 . . 68.74(8) ?
C1 S1 Zn1 . . 92.88(6) ?
C2 S2 Zn1 . . 92.95(6) ?
C2 N6 H1N6 . . 117.6(16) ?
C2 N6 H2N6 . . 116(2) ?
H1N6 N6 H2N6 . . 124(3) ?
N2 C1 N5 . . 115.74(16) ?
N2 C1 S1 . . 128.32(14) ?
N5 C1 S1 . . 115.92(14) ?
N4 C2 N6 . . 116.42(17) ?
N4 C2 S2 . . 127.65(14) ?
N6 C2 S2 . . 115.93(15) ?
N1 C3 C5 . . 125.60(16) ?
N1 C3 H3A . . 117.2 ?
C5 C3 H3A . . 117.2 ?
N3 C4 C15 . . 129.32(17) ?
N3 C4 H4A . . 115.3 ?
C15 C4 H4A . . 115.3 ?
C6 C5 C9 . . 107.38(16) ?
C6 C5 C3 . . 122.10(17) ?
C9 C5 C3 . . 130.25(17) ?
C6 C5 Fe1 . . 69.03(11) ?
C9 C5 Fe1 . . 69.77(11) ?
C3 C5 Fe1 . . 121.83(14) ?
C7 C6 C5 . . 107.82(17) ?
C7 C6 Fe1 . . 70.56(12) ?
C5 C6 Fe1 . . 69.44(11) ?
C7 C6 H6A . . 126.1 ?
C5 C6 H6A . . 126.1 ?
Fe1 C6 H6A . . 126.1 ?
C6 C7 C8 . . 108.63(18) ?
C6 C7 Fe1 . . 68.81(12) ?
C8 C7 Fe1 . . 70.23(12) ?
C6 C7 H7A . . 125.7 ?
C8 C7 H7A . . 125.7 ?
Fe1 C7 H7A . . 125.7 ?
C7 C8 C9 . . 108.46(18) ?
C7 C8 Fe1 . . 69.41(12) ?
C9 C8 Fe1 . . 69.14(11) ?
C7 C8 H8A . . 125.8 ?
C9 C8 H8A . . 125.8 ?
Fe1 C8 H8A . . 125.8 ?
C8 C9 C5 . . 107.70(17) ?
C8 C9 Fe1 . . 70.38(11) ?
C5 C9 Fe1 . . 68.88(10) ?
C8 C9 H9A . . 126.1 ?
C5 C9 H9A . . 126.1 ?
Fe1 C9 H9A . . 126.1 ?
C11 C10 C14 . . 108.5(2) ?
C11 C10 Fe1 . . 69.70(14) ?
C14 C10 Fe1 . . 69.82(13) ?
C11 C10 H10A . . 125.7 ?
C14 C10 H10A . . 125.7 ?
Fe1 C10 H10A . . 125.7 ?
C10 C11 C12 . . 108.3(2) ?
C10 C11 Fe1 . . 70.41(13) ?
C12 C11 Fe1 . . 69.35(13) ?
C10 C11 H11A . . 125.8 ?
C12 C11 H11A . . 125.8 ?
Fe1 C11 H11A . . 125.8 ?
C13 C12 C11 . . 107.2(2) ?
C13 C12 Fe1 . . 69.87(13) ?
C11 C12 Fe1 . . 69.64(13) ?
C13 C12 H12A . . 126.4 ?
C11 C12 H12A . . 126.4 ?
Fe1 C12 H12A . . 126.4 ?
C12 C13 C14 . . 108.0(2) ?
C12 C13 Fe1 . . 69.49(13) ?
C14 C13 Fe1 . . 69.97(13) ?
C12 C13 H13A . . 126.0 ?
C14 C13 H13A . . 126.0 ?
Fe1 C13 H13A . . 126.0 ?
C10 C14 C13 . . 108.0(2) ?
C10 C14 Fe1 . . 69.95(14) ?
C13 C14 Fe1 . . 69.49(14) ?
C10 C14 H14A . . 126.0 ?
C13 C14 H14A . . 126.0 ?
Fe1 C14 H14A . . 126.0 ?
C16 C15 C4 . . 121.88(17) ?
C16 C15 C19 . . 106.97(17) ?
C4 C15 C19 . . 131.09(18) ?
C16 C15 Fe2 . . 68.92(11) ?
C4 C15 Fe2 . . 124.50(13) ?
C19 C15 Fe2 . . 69.19(10) ?
C17 C16 C15 . . 108.26(18) ?
C17 C16 Fe2 . . 70.21(12) ?
C15 C16 Fe2 . . 69.78(11) ?
C17 C16 H16A . . 125.9 ?
C15 C16 H16A . . 125.9 ?
Fe2 C16 H16A . . 125.9 ?
C16 C17 C18 . . 108.26(19) ?
C16 C17 Fe2 . . 69.31(11) ?
C18 C17 Fe2 . . 69.53(11) ?
C16 C17 H17A . . 125.9 ?
C18 C17 H17A . . 125.9 ?
Fe2 C17 H17A . . 125.9 ?
C19 C18 C17 . . 108.71(18) ?
C19 C18 Fe2 . . 69.77(10) ?
C17 C18 Fe2 . . 69.75(11) ?
C19 C18 H18A . . 125.6 ?
C17 C18 H18A . . 125.6 ?
Fe2 C18 H18A . . 125.6 ?
C18 C19 C15 . . 107.79(17) ?
C18 C19 Fe2 . . 69.80(11) ?
C15 C19 Fe2 . . 69.41(10) ?
C18 C19 H19A . . 126.1 ?
C15 C19 H19A . . 126.1 ?
Fe2 C19 H19A . . 126.1 ?
C21 C20 C24 . . 107.5(2) ?
C21 C20 Fe2 . . 69.41(13) ?
C24 C20 Fe2 . . 69.46(13) ?
C21 C20 H20A . . 126.2 ?
C24 C20 H20A . . 126.2 ?
Fe2 C20 H20A . . 126.2 ?
C20 C21 C22 . . 107.8(2) ?
C20 C21 Fe2 . . 70.10(13) ?
C22 C21 Fe2 . . 69.84(13) ?
C20 C21 H21A . . 126.1 ?
C22 C21 H21A . . 126.1 ?
Fe2 C21 H21A . . 126.1 ?
C23 C22 C21 . . 107.5(2) ?
C23 C22 Fe2 . . 69.90(13) ?
C21 C22 Fe2 . . 69.05(13) ?
C23 C22 H22A . . 126.2 ?
C21 C22 H22A . . 126.2 ?
Fe2 C22 H22A . . 126.2 ?
C24 C23 C22 . . 108.4(2) ?
C24 C23 Fe2 . . 69.67(13) ?
C22 C23 Fe2 . . 69.82(13) ?
C24 C23 H23A . . 125.8 ?
C22 C23 H23A . . 125.8 ?
Fe2 C23 H23A . . 125.8 ?
C23 C24 C20 . . 108.8(2) ?
C23 C24 Fe2 . . 70.32(13) ?
C20 C24 Fe2 . . 69.91(13) ?
C23 C24 H24A . . 125.6 ?
C20 C24 H24A . . 125.6 ?
Fe2 C24 H24A . . 125.6 ?
C1 N5 H2N5 . . 117.2(18) ?
C1 N5 H1N5 . . 113.6(18) ?
H2N5 N5 H1N5 . . 119(3) ?
C3 N1 N2 . . 112.77(14) ?
C3 N1 Zn1 . . 132.08(12) ?
N2 N1 Zn1 . . 114.99(10) ?
C1 N2 N1 . . 116.06(14) ?
C4 N3 N4 . . 116.73(15) ?
C4 N3 Zn1 . . 124.85(12) ?
N4 N3 Zn1 . . 118.42(12) ?
C2 N4 N3 . . 114.37(15) ?
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
Zn1 N3 . 2.0342(16) ?
Zn1 N1 . 2.0586(14) ?
Zn1 S1 . 2.2690(5) ?
Zn1 S2 . 2.2802(5) ?
Fe1 C6 . 2.026(2) ?
Fe1 C5 . 2.0317(18) ?
Fe1 C12 . 2.043(2) ?
Fe1 C9 . 2.0436(18) ?
Fe1 C11 . 2.046(2) ?
Fe1 C13 . 2.048(2) ?
Fe1 C7 . 2.049(2) ?
Fe1 C14 . 2.054(2) ?
Fe1 C10 . 2.056(2) ?
Fe1 C8 . 2.060(2) ?
Fe2 C21 . 2.037(2) ?
Fe2 C16 . 2.038(2) ?
Fe2 C24 . 2.040(2) ?
Fe2 C19 . 2.0461(18) ?
Fe2 C20 . 2.046(2) ?
Fe2 C18 . 2.0465(19) ?
Fe2 C22 . 2.048(2) ?
Fe2 C23 . 2.049(2) ?
Fe2 C15 . 2.0491(18) ?
Fe2 C17 . 2.049(2) ?
S1 C1 . 1.7421(17) ?
S2 C2 . 1.7560(19) ?
N6 C2 . 1.345(2) ?
N6 H1N6 . 0.779(15) ?
N6 H2N6 . 0.81(3) ?
C1 N2 . 1.304(2) ?
C1 N5 . 1.365(2) ?
C2 N4 . 1.320(2) ?
C3 N1 . 1.295(2) ?
C3 C5 . 1.445(3) ?
C3 H3A . 0.9300 ?
C4 N3 . 1.299(2) ?
C4 C15 . 1.444(3) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.439(3) ?
C5 C9 . 1.439(3) ?
C6 C7 . 1.415(3) ?
C6 H6A . 0.9800 ?
C7 C8 . 1.417(3) ?
C7 H7A . 0.9800 ?
C8 C9 . 1.420(3) ?
C8 H8A . 0.9800 ?
C9 H9A . 0.9800 ?
C10 C11 . 1.399(4) ?
C10 C14 . 1.414(3) ?
C10 H10A . 0.9800 ?
C11 C12 . 1.433(3) ?
C11 H11A . 0.9800 ?
C12 C13 . 1.420(3) ?
C12 H12A . 0.9800 ?
C13 C14 . 1.421(3) ?
C13 H13A . 0.9800 ?
C14 H14A . 0.9800 ?
C15 C16 . 1.441(3) ?
C15 C19 . 1.448(3) ?
C16 C17 . 1.414(3) ?
C16 H16A . 0.9800 ?
C17 C18 . 1.425(3) ?
C17 H17A . 0.9800 ?
C18 C19 . 1.414(3) ?
C18 H18A . 0.9800 ?
C19 H19A . 0.9800 ?
C20 C21 . 1.413(4) ?
C20 C24 . 1.419(3) ?
C20 H20A . 0.9800 ?
C21 C22 . 1.435(4) ?
C21 H21A . 0.9800 ?
C22 C23 . 1.410(4) ?
C22 H22A . 0.9800 ?
C23 C24 . 1.399(4) ?
C23 H23A . 0.9800 ?
C24 H24A . 0.9800 ?
N5 H2N5 . 0.80(3) ?
N5 H1N5 . 0.90(3) ?
N1 N2 . 1.403(2) ?
N3 N4 . 1.377(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N5 H2N5 S2 2_555 0.80(3) 2.80(2) 3.4880(19) 146(2) yes
N6 H2N6 N2 4_575 0.81(3) 2.21(3) 2.983(2) 161(3) yes
C7 H7A N2 2_645 0.98 2.56 3.465(3) 153 yes
C9 H9A S2 . 0.98 2.73 3.697(2) 168 yes
C17 H17A S2 4_675 0.98 2.70 3.479(2) 137 yes
C19 H19A N4 . 0.98 2.51 2.936(2) 106 yes
N5 H1N5 Cg1 2_655 0.90(3) 2.85(3) 3.515(2) 132(2) yes
C6 H6A Cg2 4_676 0.98 2.80 3.755(2) 164 yes
C9 H9A Cg3 . 0.98 2.47 3.247(2) 135 no
C10 H10A Cg3 4_676 0.98 2.93 3.674(3) 134 yes
C24 H24A Cg4 4_675 0.98 2.83 3.629(2) 139 yes
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
N3 Zn1 S1 C1 . . . . -113.37(8) ?
N1 Zn1 S1 C1 . . . . -1.08(8) ?
S2 Zn1 S1 C1 . . . . 137.52(6) ?
N3 Zn1 S2 C2 . . . . 1.28(7) ?
N1 Zn1 S2 C2 . . . . -111.96(8) ?
S1 Zn1 S2 C2 . . . . 130.25(6) ?
Zn1 S1 C1 N2 . . . . 1.38(18) ?
Zn1 S1 C1 N5 . . . . -176.84(14) ?
Zn1 S2 C2 N4 . . . . -1.36(17) ?
Zn1 S2 C2 N6 . . . . 178.92(14) ?
N1 C3 C5 C6 . . . . 166.79(19) ?
N1 C3 C5 C9 . . . . -19.9(3) ?
N1 C3 C5 Fe1 . . . . -109.40(19) ?
C12 Fe1 C5 C6 . . . . 43.1(4) ?
C9 Fe1 C5 C6 . . . . -118.84(16) ?
C11 Fe1 C5 C6 . . . . 76.33(16) ?
C13 Fe1 C5 C6 . . . . -167.21(19) ?
C7 Fe1 C5 C6 . . . . -37.81(12) ?
C14 Fe1 C5 C6 . . . . 159.16(12) ?
C10 Fe1 C5 C6 . . . . 117.03(13) ?
C8 Fe1 C5 C6 . . . . -81.26(12) ?
C6 Fe1 C5 C9 . . . . 118.84(16) ?
C12 Fe1 C5 C9 . . . . 161.9(3) ?
C11 Fe1 C5 C9 . . . . -164.83(15) ?
C13 Fe1 C5 C9 . . . . -48.4(2) ?
C7 Fe1 C5 C9 . . . . 81.02(13) ?
C14 Fe1 C5 C9 . . . . -82.01(14) ?
C10 Fe1 C5 C9 . . . . -124.13(13) ?
C8 Fe1 C5 C9 . . . . 37.58(12) ?
C6 Fe1 C5 C3 . . . . -115.6(2) ?
C12 Fe1 C5 C3 . . . . -72.5(4) ?
C9 Fe1 C5 C3 . . . . 125.6(2) ?
C11 Fe1 C5 C3 . . . . -39.3(2) ?
C13 Fe1 C5 C3 . . . . 77.2(3) ?
C7 Fe1 C5 C3 . . . . -153.41(18) ?
C14 Fe1 C5 C3 . . . . 43.56(18) ?
C10 Fe1 C5 C3 . . . . 1.44(18) ?
C8 Fe1 C5 C3 . . . . 163.15(18) ?
C9 C5 C6 C7 . . . . 0.9(2) ?
C3 C5 C6 C7 . . . . 175.62(18) ?
Fe1 C5 C6 C7 . . . . 60.40(15) ?
C9 C5 C6 Fe1 . . . . -59.46(13) ?
C3 C5 C6 Fe1 . . . . 115.23(18) ?
C5 Fe1 C6 C7 . . . . -118.62(17) ?
C12 Fe1 C6 C7 . . . . 76.12(16) ?
C9 Fe1 C6 C7 . . . . -80.45(13) ?
C11 Fe1 C6 C7 . . . . 118.10(14) ?
C13 Fe1 C6 C7 . . . . 44.8(3) ?
C14 Fe1 C6 C7 . . . . -168.0(2) ?
C10 Fe1 C6 C7 . . . . 159.49(14) ?
C8 Fe1 C6 C7 . . . . -36.96(12) ?
C12 Fe1 C6 C5 . . . . -165.26(13) ?
C9 Fe1 C6 C5 . . . . 38.17(11) ?
C11 Fe1 C6 C5 . . . . -123.29(13) ?
C13 Fe1 C6 C5 . . . . 163.4(2) ?
C7 Fe1 C6 C5 . . . . 118.62(17) ?
C14 Fe1 C6 C5 . . . . -49.4(3) ?
C10 Fe1 C6 C5 . . . . -81.89(15) ?
C8 Fe1 C6 C5 . . . . 81.66(12) ?
C5 C6 C7 C8 . . . . -0.6(2) ?
Fe1 C6 C7 C8 . . . . 59.10(16) ?
C5 C6 C7 Fe1 . . . . -59.69(14) ?
C5 Fe1 C7 C6 . . . . 38.62(12) ?
C12 Fe1 C7 C6 . . . . -122.82(13) ?
C9 Fe1 C7 C6 . . . . 83.19(13) ?
C11 Fe1 C7 C6 . . . . -80.12(14) ?
C13 Fe1 C7 C6 . . . . -164.12(12) ?
C14 Fe1 C7 C6 . . . . 164.3(3) ?
C10 Fe1 C7 C6 . . . . -47.7(3) ?
C8 Fe1 C7 C6 . . . . 120.23(17) ?
C6 Fe1 C7 C8 . . . . -120.23(17) ?
C5 Fe1 C7 C8 . . . . -81.61(13) ?
C12 Fe1 C7 C8 . . . . 116.96(13) ?
C9 Fe1 C7 C8 . . . . -37.04(12) ?
C11 Fe1 C7 C8 . . . . 159.65(13) ?
C13 Fe1 C7 C8 . . . . 75.65(15) ?
C14 Fe1 C7 C8 . . . . 44.0(4) ?
C10 Fe1 C7 C8 . . . . -168.0(2) ?
C6 C7 C8 C9 . . . . 0.0(3) ?
Fe1 C7 C8 C9 . . . . 58.24(15) ?
C6 C7 C8 Fe1 . . . . -58.23(16) ?
C6 Fe1 C8 C7 . . . . 37.20(12) ?
C5 Fe1 C8 C7 . . . . 81.97(13) ?
C12 Fe1 C8 C7 . . . . -80.89(15) ?
C9 Fe1 C8 C7 . . . . 120.34(18) ?
C11 Fe1 C8 C7 . . . . -47.3(3) ?
C13 Fe1 C8 C7 . . . . -123.47(14) ?
C14 Fe1 C8 C7 . . . . -164.71(13) ?
C10 Fe1 C8 C7 . . . . 163.7(3) ?
C6 Fe1 C8 C9 . . . . -83.13(13) ?
C5 Fe1 C8 C9 . . . . -38.37(12) ?
C12 Fe1 C8 C9 . . . . 158.78(13) ?
C11 Fe1 C8 C9 . . . . -167.6(2) ?
C13 Fe1 C8 C9 . . . . 116.19(14) ?
C7 Fe1 C8 C9 . . . . -120.34(18) ?
C14 Fe1 C8 C9 . . . . 74.95(16) ?
C10 Fe1 C8 C9 . . . . 43.4(3) ?
C7 C8 C9 C5 . . . . 0.6(2) ?
Fe1 C8 C9 C5 . . . . 58.98(13) ?
C7 C8 C9 Fe1 . . . . -58.41(15) ?
C6 C5 C9 C8 . . . . -0.9(2) ?
C3 C5 C9 C8 . . . . -175.03(19) ?
Fe1 C5 C9 C8 . . . . -59.92(14) ?
C6 C5 C9 Fe1 . . . . 58.99(13) ?
C3 C5 C9 Fe1 . . . . -115.1(2) ?
C6 Fe1 C9 C8 . . . . 80.60(13) ?
C5 Fe1 C9 C8 . . . . 118.93(17) ?
C12 Fe1 C9 C8 . . . . -47.9(3) ?
C11 Fe1 C9 C8 . . . . 163.6(3) ?
C13 Fe1 C9 C8 . . . . -81.87(15) ?
C7 Fe1 C9 C8 . . . . 36.93(13) ?
C14 Fe1 C9 C8 . . . . -124.39(13) ?
C10 Fe1 C9 C8 . . . . -165.21(13) ?
C6 Fe1 C9 C5 . . . . -38.33(11) ?
C12 Fe1 C9 C5 . . . . -166.9(2) ?
C11 Fe1 C9 C5 . . . . 44.6(4) ?
C13 Fe1 C9 C5 . . . . 159.20(12) ?
C7 Fe1 C9 C5 . . . . -82.00(13) ?
C14 Fe1 C9 C5 . . . . 116.68(12) ?
C10 Fe1 C9 C5 . . . . 75.86(15) ?
C8 Fe1 C9 C5 . . . . -118.93(17) ?
C6 Fe1 C10 C11 . . . . -79.78(16) ?
C5 Fe1 C10 C11 . . . . -123.38(14) ?
C12 Fe1 C10 C11 . . . . 38.04(14) ?
C9 Fe1 C10 C11 . . . . -165.68(13) ?
C13 Fe1 C10 C11 . . . . 82.02(15) ?
C7 Fe1 C10 C11 . . . . -45.5(3) ?
C14 Fe1 C10 C11 . . . . 119.8(2) ?
C8 Fe1 C10 C11 . . . . 161.0(3) ?
C6 Fe1 C10 C14 . . . . 160.43(14) ?
C5 Fe1 C10 C14 . . . . 116.83(15) ?
C12 Fe1 C10 C14 . . . . -81.74(16) ?
C9 Fe1 C10 C14 . . . . 74.53(17) ?
C11 Fe1 C10 C14 . . . . -119.8(2) ?
C13 Fe1 C10 C14 . . . . -37.76(15) ?
C7 Fe1 C10 C14 . . . . -165.3(2) ?
C8 Fe1 C10 C14 . . . . 41.2(4) ?
C14 C10 C11 C12 . . . . 0.0(3) ?
Fe1 C10 C11 C12 . . . . -59.19(17) ?
C14 C10 C11 Fe1 . . . . 59.21(16) ?
C6 Fe1 C11 C10 . . . . 117.96(14) ?
C5 Fe1 C11 C10 . . . . 75.50(16) ?
C12 Fe1 C11 C10 . . . . -119.4(2) ?
C9 Fe1 C11 C10 . . . . 41.1(4) ?
C13 Fe1 C11 C10 . . . . -81.20(15) ?
C7 Fe1 C11 C10 . . . . 160.21(13) ?
C14 Fe1 C11 C10 . . . . -37.31(14) ?
C8 Fe1 C11 C10 . . . . -165.9(2) ?
C6 Fe1 C11 C12 . . . . -122.66(16) ?
C5 Fe1 C11 C12 . . . . -165.12(15) ?
C9 Fe1 C11 C12 . . . . 160.5(3) ?
C13 Fe1 C11 C12 . . . . 38.17(16) ?
C7 Fe1 C11 C12 . . . . -80.41(18) ?
C14 Fe1 C11 C12 . . . . 82.07(17) ?
C10 Fe1 C11 C12 . . . . 119.4(2) ?
C8 Fe1 C11 C12 . . . . -46.6(3) ?
C10 C11 C12 C13 . . . . -0.2(3) ?
Fe1 C11 C12 C13 . . . . -60.04(16) ?
C10 C11 C12 Fe1 . . . . 59.86(17) ?
C6 Fe1 C12 C13 . . . . -165.28(13) ?
C5 Fe1 C12 C13 . . . . 161.5(3) ?
C9 Fe1 C12 C13 . . . . -47.7(3) ?
C11 Fe1 C12 C13 . . . . 118.2(2) ?
C7 Fe1 C12 C13 . . . . -123.80(15) ?
C14 Fe1 C12 C13 . . . . 37.68(14) ?
C10 Fe1 C12 C13 . . . . 81.17(16) ?
C8 Fe1 C12 C13 . . . . -81.74(17) ?
C6 Fe1 C12 C11 . . . . 76.5(2) ?
C5 Fe1 C12 C11 . . . . 43.3(4) ?
C9 Fe1 C12 C11 . . . . -165.9(2) ?
C13 Fe1 C12 C11 . . . . -118.2(2) ?
C7 Fe1 C12 C11 . . . . 118.01(17) ?
C14 Fe1 C12 C11 . . . . -80.51(18) ?
C10 Fe1 C12 C11 . . . . -37.02(17) ?
C8 Fe1 C12 C11 . . . . 160.07(16) ?
C11 C12 C13 C14 . . . . 0.3(3) ?
Fe1 C12 C13 C14 . . . . -59.62(16) ?
C11 C12 C13 Fe1 . . . . 59.89(16) ?
C6 Fe1 C13 C12 . . . . 41.2(3) ?
C5 Fe1 C13 C12 . . . . -166.20(19) ?
C9 Fe1 C13 C12 . . . . 158.90(15) ?
C11 Fe1 C13 C12 . . . . -38.52(17) ?
C7 Fe1 C13 C12 . . . . 75.27(17) ?
C14 Fe1 C13 C12 . . . . -119.1(2) ?
C10 Fe1 C13 C12 . . . . -81.65(17) ?
C8 Fe1 C13 C12 . . . . 116.47(15) ?
C6 Fe1 C13 C14 . . . . 160.4(2) ?
C5 Fe1 C13 C14 . . . . -47.1(3) ?
C12 Fe1 C13 C14 . . . . 119.1(2) ?
C9 Fe1 C13 C14 . . . . -81.96(15) ?
C11 Fe1 C13 C14 . . . . 80.62(16) ?
C7 Fe1 C13 C14 . . . . -165.59(14) ?
C10 Fe1 C13 C14 . . . . 37.48(15) ?
C8 Fe1 C13 C14 . . . . -124.39(14) ?
C11 C10 C14 C13 . . . . 0.2(3) ?
Fe1 C10 C14 C13 . . . . 59.29(16) ?
C11 C10 C14 Fe1 . . . . -59.14(17) ?
C12 C13 C14 C10 . . . . -0.3(3) ?
Fe1 C13 C14 C10 . . . . -59.58(16) ?
C12 C13 C14 Fe1 . . . . 59.32(17) ?
C6 Fe1 C14 C10 . . . . -45.4(3) ?
C5 Fe1 C14 C10 . . . . -81.29(17) ?
C12 Fe1 C14 C10 . . . . 81.40(16) ?
C9 Fe1 C14 C10 . . . . -124.68(15) ?
C11 Fe1 C14 C10 . . . . 36.99(15) ?
C13 Fe1 C14 C10 . . . . 119.2(2) ?
C7 Fe1 C14 C10 . . . . 160.6(3) ?
C8 Fe1 C14 C10 . . . . -165.85(14) ?
C6 Fe1 C14 C13 . . . . -164.60(19) ?
C5 Fe1 C14 C13 . . . . 159.54(12) ?
C12 Fe1 C14 C13 . . . . -37.77(14) ?
C9 Fe1 C14 C13 . . . . 116.15(14) ?
C11 Fe1 C14 C13 . . . . -82.18(15) ?
C7 Fe1 C14 C13 . . . . 41.4(4) ?
C10 Fe1 C14 C13 . . . . -119.2(2) ?
C8 Fe1 C14 C13 . . . . 74.98(17) ?
N3 C4 C15 C16 . . . . 167.78(18) ?
N3 C4 C15 C19 . . . . -15.6(3) ?
N3 C4 C15 Fe2 . . . . -107.2(2) ?
C21 Fe2 C15 C16 . . . . 115.70(13) ?
C24 Fe2 C15 C16 . . . . 39.4(4) ?
C19 Fe2 C15 C16 . . . . -118.76(15) ?
C20 Fe2 C15 C16 . . . . 74.16(15) ?
C18 Fe2 C15 C16 . . . . -81.30(12) ?
C22 Fe2 C15 C16 . . . . 159.32(13) ?
C23 Fe2 C15 C16 . . . . -165.3(2) ?
C17 Fe2 C15 C16 . . . . -37.46(12) ?
C21 Fe2 C15 C4 . . . . 0.75(19) ?
C16 Fe2 C15 C4 . . . . -114.9(2) ?
C24 Fe2 C15 C4 . . . . -75.6(4) ?
C19 Fe2 C15 C4 . . . . 126.3(2) ?
C20 Fe2 C15 C4 . . . . -40.8(2) ?
C18 Fe2 C15 C4 . . . . 163.75(18) ?
C22 Fe2 C15 C4 . . . . 44.4(2) ?
C23 Fe2 C15 C4 . . . . 79.7(3) ?
C17 Fe2 C15 C4 . . . . -152.41(18) ?
C21 Fe2 C15 C19 . . . . -125.54(13) ?
C16 Fe2 C15 C19 . . . . 118.76(15) ?
C24 Fe2 C15 C19 . . . . 158.1(3) ?
C20 Fe2 C15 C19 . . . . -167.09(13) ?
C18 Fe2 C15 C19 . . . . 37.45(11) ?
C22 Fe2 C15 C19 . . . . -81.92(14) ?
C23 Fe2 C15 C19 . . . . -46.6(2) ?
C17 Fe2 C15 C19 . . . . 81.30(12) ?
C4 C15 C16 C17 . . . . 178.27(17) ?
C19 C15 C16 C17 . . . . 0.9(2) ?
Fe2 C15 C16 C17 . . . . 59.90(14) ?
C4 C15 C16 Fe2 . . . . 118.36(17) ?
C19 C15 C16 Fe2 . . . . -58.96(12) ?
C21 Fe2 C16 C17 . . . . 157.19(14) ?
C24 Fe2 C16 C17 . . . . 73.31(16) ?
C19 Fe2 C16 C17 . . . . -80.87(13) ?
C20 Fe2 C16 C17 . . . . 114.77(14) ?
C18 Fe2 C16 C17 . . . . -37.42(13) ?
C22 Fe2 C16 C17 . . . . -168.5(2) ?
C23 Fe2 C16 C17 . . . . 40.9(3) ?
C15 Fe2 C16 C17 . . . . -119.17(17) ?
C21 Fe2 C16 C15 . . . . -83.64(14) ?
C24 Fe2 C16 C15 . . . . -167.52(12) ?
C19 Fe2 C16 C15 . . . . 38.30(11) ?
C20 Fe2 C16 C15 . . . . -126.06(12) ?
C18 Fe2 C16 C15 . . . . 81.76(12) ?
C22 Fe2 C16 C15 . . . . -49.4(3) ?
C23 Fe2 C16 C15 . . . . 160.1(3) ?
C17 Fe2 C16 C15 . . . . 119.17(17) ?
C15 C16 C17 C18 . . . . -0.8(2) ?
Fe2 C16 C17 C18 . . . . 58.79(14) ?
C15 C16 C17 Fe2 . . . . -59.63(13) ?
C21 Fe2 C17 C16 . . . . -51.1(3) ?
C24 Fe2 C17 C16 . . . . -125.39(13) ?
C19 Fe2 C17 C16 . . . . 82.81(13) ?
C20 Fe2 C17 C16 . . . . -83.12(14) ?
C18 Fe2 C17 C16 . . . . 119.90(18) ?
C22 Fe2 C17 C16 . . . . 165.1(3) ?
C23 Fe2 C17 C16 . . . . -165.58(13) ?
C15 Fe2 C17 C16 . . . . 38.20(12) ?
C21 Fe2 C17 C18 . . . . -171.0(2) ?
C16 Fe2 C17 C18 . . . . -119.90(18) ?
C24 Fe2 C17 C18 . . . . 114.71(13) ?
C19 Fe2 C17 C18 . . . . -37.09(12) ?
C20 Fe2 C17 C18 . . . . 156.98(12) ?
C22 Fe2 C17 C18 . . . . 45.2(4) ?
C23 Fe2 C17 C18 . . . . 74.52(15) ?
C15 Fe2 C17 C18 . . . . -81.70(13) ?
C16 C17 C18 C19 . . . . 0.4(2) ?
Fe2 C17 C18 C19 . . . . 59.06(13) ?
C16 C17 C18 Fe2 . . . . -58.65(14) ?
C21 Fe2 C18 C19 . . . . 46.1(4) ?
C16 Fe2 C18 C19 . . . . -82.83(12) ?
C24 Fe2 C18 C19 . . . . 157.47(13) ?
C20 Fe2 C18 C19 . . . . -169.99(18) ?
C22 Fe2 C18 C19 . . . . 75.58(15) ?
C23 Fe2 C18 C19 . . . . 115.81(13) ?
C15 Fe2 C18 C19 . . . . -38.33(11) ?
C17 Fe2 C18 C19 . . . . -120.03(17) ?
C21 Fe2 C18 C17 . . . . 166.1(3) ?
C16 Fe2 C18 C17 . . . . 37.19(12) ?
C24 Fe2 C18 C17 . . . . -82.50(15) ?
C19 Fe2 C18 C17 . . . . 120.03(17) ?
C20 Fe2 C18 C17 . . . . -50.0(2) ?
C22 Fe2 C18 C17 . . . . -164.39(14) ?
C23 Fe2 C18 C17 . . . . -124.16(13) ?
C15 Fe2 C18 C17 . . . . 81.69(13) ?
C17 C18 C19 C15 . . . . 0.2(2) ?
Fe2 C18 C19 C15 . . . . 59.23(12) ?
C17 C18 C19 Fe2 . . . . -59.05(14) ?
C16 C15 C19 C18 . . . . -0.7(2) ?
C4 C15 C19 C18 . . . . -177.67(18) ?
Fe2 C15 C19 C18 . . . . -59.48(13) ?
C16 C15 C19 Fe2 . . . . 58.78(12) ?
C4 C15 C19 Fe2 . . . . -118.2(2) ?
C21 Fe2 C19 C18 . . . . -165.41(13) ?
C16 Fe2 C19 C18 . . . . 80.86(12) ?
C24 Fe2 C19 C18 . . . . -47.8(2) ?
C20 Fe2 C19 C18 . . . . 162.7(3) ?
C22 Fe2 C19 C18 . . . . -123.86(13) ?
C23 Fe2 C19 C18 . . . . -81.39(14) ?
C15 Fe2 C19 C18 . . . . 119.07(16) ?
C17 Fe2 C19 C18 . . . . 37.36(12) ?
C21 Fe2 C19 C15 . . . . 75.51(15) ?
C16 Fe2 C19 C15 . . . . -38.21(11) ?
C24 Fe2 C19 C15 . . . . -166.82(19) ?
C20 Fe2 C19 C15 . . . . 43.6(4) ?
C18 Fe2 C19 C15 . . . . -119.07(16) ?
C22 Fe2 C19 C15 . . . . 117.07(13) ?
C23 Fe2 C19 C15 . . . . 159.53(12) ?
C17 Fe2 C19 C15 . . . . -81.72(12) ?
C16 Fe2 C20 C21 . . . . 116.97(15) ?
C24 Fe2 C20 C21 . . . . -119.0(2) ?
C19 Fe2 C20 C21 . . . . 40.4(4) ?
C18 Fe2 C20 C21 . . . . -165.40(18) ?
C22 Fe2 C20 C21 . . . . -38.40(15) ?
C23 Fe2 C20 C21 . . . . -81.92(16) ?
C15 Fe2 C20 C21 . . . . 75.13(17) ?
C17 Fe2 C20 C21 . . . . 159.59(14) ?
C21 Fe2 C20 C24 . . . . 119.0(2) ?
C16 Fe2 C20 C24 . . . . -124.07(15) ?
C19 Fe2 C20 C24 . . . . 159.3(3) ?
C18 Fe2 C20 C24 . . . . -46.4(3) ?
C22 Fe2 C20 C24 . . . . 80.56(17) ?
C23 Fe2 C20 C24 . . . . 37.04(15) ?
C15 Fe2 C20 C24 . . . . -165.91(14) ?
C17 Fe2 C20 C24 . . . . -81.45(17) ?
C24 C20 C21 C22 . . . . 0.7(2) ?
Fe2 C20 C21 C22 . . . . 59.94(15) ?
C24 C20 C21 Fe2 . . . . -59.23(15) ?
C16 Fe2 C21 C20 . . . . -81.35(15) ?
C24 Fe2 C21 C20 . . . . 37.87(14) ?
C19 Fe2 C21 C20 . . . . -167.81(13) ?
C18 Fe2 C21 C20 . . . . 156.2(3) ?
C22 Fe2 C21 C20 . . . . 118.6(2) ?
C23 Fe2 C21 C20 . . . . 81.10(15) ?
C15 Fe2 C21 C20 . . . . -125.23(13) ?
C17 Fe2 C21 C20 . . . . -45.3(3) ?
C16 Fe2 C21 C22 . . . . 160.06(14) ?
C24 Fe2 C21 C22 . . . . -80.72(16) ?
C19 Fe2 C21 C22 . . . . 73.60(17) ?
C20 Fe2 C21 C22 . . . . -118.6(2) ?
C18 Fe2 C21 C22 . . . . 37.6(4) ?
C23 Fe2 C21 C22 . . . . -37.50(15) ?
C15 Fe2 C21 C22 . . . . 116.18(14) ?
C17 Fe2 C21 C22 . . . . -163.9(2) ?
C20 C21 C22 C23 . . . . -0.6(2) ?
Fe2 C21 C22 C23 . . . . 59.54(15) ?
C20 C21 C22 Fe2 . . . . -60.10(15) ?
C21 Fe2 C22 C23 . . . . -118.9(2) ?
C16 Fe2 C22 C23 . . . . -166.2(2) ?
C24 Fe2 C22 C23 . . . . -37.15(14) ?
C19 Fe2 C22 C23 . . . . 114.41(14) ?
C20 Fe2 C22 C23 . . . . -81.10(15) ?
C18 Fe2 C22 C23 . . . . 73.08(17) ?
C15 Fe2 C22 C23 . . . . 157.92(13) ?
C17 Fe2 C22 C23 . . . . 38.5(4) ?
C16 Fe2 C22 C21 . . . . -47.3(3) ?
C24 Fe2 C22 C21 . . . . 81.78(16) ?
C19 Fe2 C22 C21 . . . . -126.66(15) ?
C20 Fe2 C22 C21 . . . . 37.83(14) ?
C18 Fe2 C22 C21 . . . . -167.99(14) ?
C23 Fe2 C22 C21 . . . . 118.9(2) ?
C15 Fe2 C22 C21 . . . . -83.15(16) ?
C17 Fe2 C22 C21 . . . . 157.4(3) ?
C21 C22 C23 C24 . . . . 0.2(2) ?
Fe2 C22 C23 C24 . . . . 59.20(16) ?
C21 C22 C23 Fe2 . . . . -59.00(14) ?
C21 Fe2 C23 C24 . . . . -81.36(16) ?
C16 Fe2 C23 C24 . . . . 42.7(3) ?
C19 Fe2 C23 C24 . . . . 156.97(14) ?
C20 Fe2 C23 C24 . . . . -37.59(15) ?
C18 Fe2 C23 C24 . . . . 114.93(15) ?
C22 Fe2 C23 C24 . . . . -119.6(2) ?
C15 Fe2 C23 C24 . . . . -169.61(18) ?
C17 Fe2 C23 C24 . . . . 73.89(17) ?
C21 Fe2 C23 C22 . . . . 38.26(15) ?
C16 Fe2 C23 C22 . . . . 162.4(3) ?
C24 Fe2 C23 C22 . . . . 119.6(2) ?
C19 Fe2 C23 C22 . . . . -83.41(16) ?
C20 Fe2 C23 C22 . . . . 82.03(16) ?
C18 Fe2 C23 C22 . . . . -125.44(15) ?
C15 Fe2 C23 C22 . . . . -50.0(3) ?
C17 Fe2 C23 C22 . . . . -166.48(14) ?
C22 C23 C24 C20 . . . . 0.2(3) ?
Fe2 C23 C24 C20 . . . . 59.54(15) ?
C22 C23 C24 Fe2 . . . . -59.29(15) ?
C21 C20 C24 C23 . . . . -0.6(2) ?
Fe2 C20 C24 C23 . . . . -59.79(16) ?
C21 C20 C24 Fe2 . . . . 59.19(15) ?
C21 Fe2 C24 C23 . . . . 81.92(17) ?
C16 Fe2 C24 C23 . . . . -164.90(14) ?
C19 Fe2 C24 C23 . . . . -48.7(3) ?
C20 Fe2 C24 C23 . . . . 119.7(2) ?
C18 Fe2 C24 C23 . . . . -81.88(16) ?
C22 Fe2 C24 C23 . . . . 37.39(15) ?
C15 Fe2 C24 C23 . . . . 164.2(3) ?
C17 Fe2 C24 C23 . . . . -124.39(15) ?
C21 Fe2 C24 C20 . . . . -37.75(16) ?
C16 Fe2 C24 C20 . . . . 75.43(18) ?
C19 Fe2 C24 C20 . . . . -168.37(18) ?
C18 Fe2 C24 C20 . . . . 158.45(14) ?
C22 Fe2 C24 C20 . . . . -82.28(17) ?
C23 Fe2 C24 C20 . . . . -119.7(2) ?
C15 Fe2 C24 C20 . . . . 44.5(4) ?
C17 Fe2 C24 C20 . . . . 115.94(16) ?
C5 C3 N1 N2 . . . . 178.99(17) ?
C5 C3 N1 Zn1 . . . . -6.0(3) ?
N3 Zn1 N1 C3 . . . . -47.56(19) ?
S1 Zn1 N1 C3 . . . . -173.83(17) ?
S2 Zn1 N1 C3 . . . . 55.77(19) ?
N3 Zn1 N1 N2 . . . . 127.37(11) ?
S1 Zn1 N1 N2 . . . . 1.10(11) ?
S2 Zn1 N1 N2 . . . . -129.30(10) ?
N5 C1 N2 N1 . . . . 177.48(16) ?
S1 C1 N2 N1 . . . . -0.7(3) ?
C3 N1 N2 C1 . . . . 175.39(17) ?
Zn1 N1 N2 C1 . . . . -0.54(19) ?
C15 C4 N3 N4 . . . . 1.1(3) ?
C15 C4 N3 Zn1 . . . . -179.14(14) ?
N1 Zn1 N3 C4 . . . . -48.03(16) ?
S1 Zn1 N3 C4 . . . . 53.21(16) ?
S2 Zn1 N3 C4 . . . . 178.69(15) ?
N1 Zn1 N3 N4 . . . . 131.69(12) ?
S1 Zn1 N3 N4 . . . . -127.08(11) ?
S2 Zn1 N3 N4 . . . . -1.59(12) ?
N6 C2 N4 N3 . . . . -179.90(15) ?
S2 C2 N4 N3 . . . . 0.4(2) ?
C4 N3 N4 C2 . . . . -179.13(16) ?
Zn1 N3 N4 C2 . . . . 1.13(19) ?
