#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:07:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180223 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/09/7110976.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7110976
loop_
_publ_author_name
'Chen-jie, Fang'
'Chun-ying, Duan'
'Cheng, He'
'Qing-jin, Meng'
_publ_section_title
;
 A double-helix generated from a ferrocenyl-thiosemicarbazato
 metallo-synthon and its novel hydrogen-bonding cavities
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1187
_journal_paper_doi               10.1039/b003072o
_journal_year                    2000
_chemical_formula_sum            'C34 H44 Cl4 Fe2 N12 O2 S4 Zn2'
_chemical_formula_weight         1165.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.206(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.076(6)
_cell_length_b                   9.6742(18)
_cell_length_c                   21.693(5)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.78
_cell_measurement_theta_min      4.90
_cell_volume                     4675(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2θ/ω 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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        9.75
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.075
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.5008
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.056
_refine_diff_density_min         -2.233
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         4849
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0695
_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)+(0.1507P)²+3.2095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                4240
_reflns_number_total             4849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003072osup1.cif
_cod_data_source_block           zn2l2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4675.4(17)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7110976
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.39203(5) 0.28341(13) 0.25969(7) 0.0315(3) Uani 1 1 d . . .
Fe1 Fe 0.61141(6) 0.28926(19) 0.51309(9) 0.0329(4) Uani 1 1 d . . .
S11 S 0.31452(13) 0.4373(3) 0.1882(2) 0.0477(8) Uani 1 1 d . . .
S12 S 0.58778(14) 0.1313(3) 0.79792(18) 0.0404(7) Uani 1 1 d . . .
N11 N 0.3325(5) 0.6900(13) 0.2397(7) 0.059(3) Uani 1 1 d . . .
H11B H 0.3526 0.7626 0.2683 0.071 Uiso 1 1 calc R . .
H11C H 0.2940 0.6908 0.2057 0.071 Uiso 1 1 calc R . .
N12 N 0.4193(4) 0.5801(10) 0.3002(6) 0.040(2) Uani 1 1 d . . .
N13 N 0.4484(4) 0.4532(9) 0.3184(5) 0.0307(19) Uani 1 1 d . . .
N14 N 0.6179(4) 0.1169(9) 0.6920(5) 0.0294(19) Uani 1 1 d . . .
N15 N 0.6076(5) -0.0121(10) 0.7091(6) 0.039(2) Uani 1 1 d . . .
N16 N 0.5728(6) -0.1306(12) 0.7594(8) 0.058(3) Uani 1 1 d . . .
H16A H 0.5729 -0.2048 0.7376 0.069 Uiso 1 1 calc R . .
H16B H 0.5614 -0.1335 0.7866 0.069 Uiso 1 1 calc R . .
C1 C 0.3615(6) 0.5750(12) 0.2482(7) 0.041(3) Uani 1 1 d . . .
C2 C 0.5048(5) 0.4593(13) 0.3564(7) 0.037(3) Uani 1 1 d . . .
C3 C 0.5331(6) 0.5938(18) 0.3676(10) 0.069(5) Uani 1 1 d . . .
H3A H 0.5035 0.6658 0.3424 0.104 Uiso 1 1 calc R . .
H3B H 0.5493 0.5904 0.3417 0.104 Uiso 1 1 calc R . .
H3C H 0.5647 0.6125 0.4259 0.104 Uiso 1 1 calc R . .
C4 C 0.5397(5) 0.3323(13) 0.3890(6) 0.039(3) Uani 1 1 d . . .
C5 C 0.5297(5) 0.2086(15) 0.4152(6) 0.042(3) Uani 1 1 d . . .
H5A H 0.4966 0.1940 0.4133 0.050 Uiso 1 1 calc R . .
C6 C 0.5742(7) 0.1145(17) 0.4435(8) 0.065(4) Uani 1 1 d . . .
H6A H 0.5779 0.0212 0.4641 0.078 Uiso 1 1 calc R . .
C7 C 0.6138(7) 0.177(2) 0.4352(9) 0.069(5) Uani 1 1 d . . .
H7A H 0.6498 0.1334 0.4514 0.083 Uiso 1 1 calc R . .
C8 C 0.5948(6) 0.3089(17) 0.4044(7) 0.054(3) Uani 1 1 d . . .
H8A H 0.6140 0.3743 0.3940 0.064 Uiso 1 1 calc R . .
C9 C 0.6940(4) 0.2759(17) 0.6306(6) 0.045(3) Uani 1 1 d . . .
H9A H 0.7273 0.2160 0.6490 0.054 Uiso 1 1 calc R . .
C10 C 0.6830(7) 0.4136(17) 0.6003(9) 0.057(4) Uani 1 1 d . . .
H10A H 0.7072 0.4637 0.5925 0.068 Uiso 1 1 calc R . .
C11 C 0.6336(8) 0.4635(15) 0.5819(9) 0.059(4) Uani 1 1 d . . .
H11A H 0.6165 0.5555 0.5589 0.071 Uiso 1 1 calc R . .
C12 C 0.6096(6) 0.3637(12) 0.5991(7) 0.039(3) Uani 1 1 d . . .
H12A H 0.5740 0.3741 0.5920 0.047 Uiso 1 1 calc R . .
C13 C 0.6485(5) 0.2441(11) 0.6326(6) 0.033(2) Uani 1 1 d . . .
C14 C 0.6434(4) 0.1121(12) 0.6612(6) 0.029(2) Uani 1 1 d . . .
C15 C 0.6675(7) -0.0144(15) 0.6552(8) 0.051(3) Uani 1 1 d . . .
H15A H 0.6610 -0.0914 0.6763 0.077 Uiso 1 1 calc R . .
H15B H 0.7097 -0.0033 0.6873 0.077 Uiso 1 1 calc R . .
H15C H 0.6474 -0.0310 0.5981 0.077 Uiso 1 1 calc R . .
C16 C 0.5907(5) -0.0097(12) 0.7510(7) 0.033(2) Uani 1 1 d . . .
Zn2 Zn 0.09319(5) 0.20221(12) 0.23752(7) 0.0310(3) Uani 1 1 d . . .
Fe2 Fe -0.11994(6) 0.19950(18) -0.03502(9) 0.0311(4) Uani 1 1 d . . .
S21 S 0.17050(14) 0.0512(3) 0.31771(19) 0.0458(8) Uani 1 1 d . . .
S22 S -0.05858(14) 0.3543(3) -0.27672(18) 0.0389(7) Uani 1 1 d . . .
N21 N 0.1548(5) -0.2132(13) 0.2775(7) 0.058(3) Uani 1 1 d . . .
H21B H 0.1350 -0.2869 0.2502 0.070 Uiso 1 1 calc R . .
H21C H 0.1933 -0.2161 0.3163 0.070 Uiso 1 1 calc R . .
N22 N 0.0672(4) -0.0946(10) 0.2000(6) 0.036(2) Uani 1 1 d . . .
N23 N 0.0382(4) 0.0334(10) 0.1750(5) 0.0287(19) Uani 1 1 d . . .
N24 N -0.1082(4) 0.3709(10) -0.1945(5) 0.0306(19) Uani 1 1 d . . .
N25 N -0.0931(4) 0.5003(9) -0.2056(6) 0.034(2) Uani 1 1 d . . .
N26 N -0.0447(5) 0.6132(11) -0.2359(7) 0.051(3) Uani 1 1 d . . .
H26B H -0.0472 0.6873 -0.2166 0.061 Uiso 1 1 calc R . .
H26C H -0.0274 0.6151 -0.2553 0.061 Uiso 1 1 calc R . .
C17 C 0.1250(5) -0.0910(12) 0.2591(7) 0.036(3) Uani 1 1 d . . .
C18 C -0.0197(5) 0.0299(12) 0.1284(7) 0.034(2) Uani 1 1 d . . .
C19 C -0.0531(6) -0.0980(15) 0.1151(9) 0.056(4) Uani 1 1 d . . .
H19A H -0.0255 -0.1740 0.1437 0.084 Uiso 1 1 calc R . .
H19B H -0.0829 -0.1181 0.0566 0.084 Uiso 1 1 calc R . .
H19C H -0.0723 -0.0840 0.1363 0.084 Uiso 1 1 calc R . .
C20 C -0.0533(5) 0.1591(12) 0.0903(6) 0.036(3) Uani 1 1 d . . .
C21 C -0.1099(5) 0.1854(17) 0.0674(7) 0.047(3) Uani 1 1 d . . .
H21A H -0.1316 0.1243 0.0754 0.057 Uiso 1 1 calc R . .
C22 C -0.1261(8) 0.3252(17) 0.0344(9) 0.065(5) Uani 1 1 d . . .
H22A H -0.1621 0.3751 0.0141 0.079 Uiso 1 1 calc R . .
C23 C -0.0830(6) 0.3745(14) 0.0340(8) 0.055(4) Uani 1 1 d . . .
H23A H -0.0844 0.4651 0.0124 0.067 Uiso 1 1 calc R . .
C24 C -0.0362(5) 0.2740(13) 0.0687(6) 0.039(2) Uani 1 1 d . . .
H24A H -0.0003 0.2826 0.0763 0.047 Uiso 1 1 calc R . .
C25 C -0.1121(5) 0.1260(13) -0.1150(7) 0.038(3) Uani 1 1 d . . .
H25A H -0.0743 0.1149 -0.1025 0.046 Uiso 1 1 calc R . .
C26 C -0.1395(8) 0.0226(15) -0.1014(8) 0.060(4) Uani 1 1 d . . .
H26A H -0.1238 -0.0701 -0.0783 0.072 Uiso 1 1 calc R . .
C27 C -0.1913(6) 0.0810(19) -0.1242(9) 0.061(4) Uani 1 1 d . . .
H27A H -0.2184 0.0355 -0.1202 0.073 Uiso 1 1 calc R . .
C28 C -0.1987(5) 0.2132(17) -0.1550(7) 0.047(3) Uani 1 1 d . . .
H28A H -0.2318 0.2763 -0.1760 0.057 Uiso 1 1 calc R . .
C29 C -0.1485(5) 0.2436(13) -0.1499(7) 0.038(3) Uani 1 1 d . . .
C30 C -0.1398(5) 0.3738(13) -0.1741(7) 0.035(3) Uani 1 1 d . . .
C31 C -0.1683(6) 0.5030(14) -0.1769(9) 0.053(4) Uani 1 1 d . . .
H31A H -0.1578 0.5790 -0.1935 0.079 Uiso 1 1 calc R . .
H31B H -0.1542 0.5211 -0.1227 0.079 Uiso 1 1 calc R . .
H31C H -0.2111 0.4919 -0.2162 0.079 Uiso 1 1 calc R . .
C32 C -0.0675(5) 0.4956(11) -0.2360(7) 0.033(2) Uani 1 1 d . . .
C33 C 0.2213(9) 0.7478(16) 0.0161(13) 0.122(7) Uani 1 1 d DU . .
H33A H 0.2499 0.6753 0.0334 0.146 Uiso 1 1 calc R . .
H33B H 0.1921 0.7490 -0.0442 0.146 Uiso 1 1 calc R . .
Cl1 Cl 0.18495(18) 0.7018(6) 0.0469(3) 0.0898(14) Uani 1 1 d DU . .
Cl2 Cl 0.2582(3) 0.8982(7) 0.0487(4) 0.1102(19) Uani 1 1 d DU . .
C34 C 0.2957(10) 0.868(2) 0.5036(15) 0.160(8) Uani 1 1 d DU . .
H34C H 0.2799 0.9538 0.4740 0.192 Uiso 0.56(3) 1 d PR A 2
H34D H 0.3333 0.8870 0.5584 0.192 Uiso 0.56(3) 1 d PR A 2
H34A H 0.2725 0.9374 0.4614 0.192 Uiso 0.44(3) 1 d PR A 1
H34B H 0.3349 0.9081 0.5435 0.192 Uiso 0.44(3) 1 d PR A 1
Cl3 Cl 0.3111(3) 0.7663(10) 0.4595(4) 0.134(3) Uani 1 1 d DU A .
Cl4 Cl 0.2731(12) 0.889(4) 0.5544(14) 0.152(7) Uani 0.44(3) 1 d PDU A 1
Cl4' Cl 0.2507(7) 0.804(3) 0.5153(12) 0.147(6) Uani 0.56(3) 1 d PDU A 2
O1W O 0.0000 -0.1365(18) 0.0000 0.075(5) Uani 1 2 d S . .
O2W O 0.5000 -0.046(2) 0.5000 0.075(5) Uani 1 2 d S . .
O3W O 0.0000 0.558(3) 0.0000 0.105(7) Uani 1 2 d S . .
O4W O 0.5000 0.653(3) 0.5000 0.121(8) Uani 1 2 d S . .
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'
Cl Cl 0.1484 0.1585 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
N14 Zn1 N13 130.4(3) 2_656 .
N14 Zn1 S12 87.5(2) 2_656 2_656
N13 Zn1 S12 116.3(3) . 2_656
N14 Zn1 S11 115.3(3) 2_656 .
N13 Zn1 S11 86.6(3) . .
S12 Zn1 S11 125.48(12) 2_656 .
C6 Fe1 C12 129.5(6) . .
C6 Fe1 C5 39.6(6) . .
C12 Fe1 C5 109.6(5) . .
C6 Fe1 C11 167.6(7) . .
C12 Fe1 C11 40.1(5) . .
C5 Fe1 C11 130.6(6) . .
C6 Fe1 C9 118.4(6) . .
C12 Fe1 C9 68.8(5) . .
C5 Fe1 C9 151.7(6) . .
C11 Fe1 C9 67.3(6) . .
C6 Fe1 C10 152.7(7) . .
C12 Fe1 C10 66.7(5) . .
C5 Fe1 C10 166.5(6) . .
C11 Fe1 C10 38.3(6) . .
C9 Fe1 C10 40.7(6) . .
C6 Fe1 C7 41.7(7) . .
C12 Fe1 C7 168.8(6) . .
C5 Fe1 C7 67.9(6) . .
C11 Fe1 C7 149.7(7) . .
C9 Fe1 C7 107.9(6) . .
C10 Fe1 C7 118.4(7) . .
C6 Fe1 C8 68.8(7) . .
C12 Fe1 C8 151.6(6) . .
C5 Fe1 C8 69.3(5) . .
C11 Fe1 C8 117.9(6) . .
C9 Fe1 C8 126.0(5) . .
C10 Fe1 C8 107.4(6) . .
C7 Fe1 C8 39.0(7) . .
C6 Fe1 C13 108.7(5) . .
C12 Fe1 C13 41.3(4) . .
C5 Fe1 C13 119.0(4) . .
C11 Fe1 C13 67.8(5) . .
C9 Fe1 C13 40.8(4) . .
C10 Fe1 C13 67.6(5) . .
C7 Fe1 C13 129.4(5) . .
C8 Fe1 C13 164.7(5) . .
C6 Fe1 C4 68.2(5) . .
C12 Fe1 C4 118.5(5) . .
C5 Fe1 C4 41.1(5) . .
C11 Fe1 C4 109.2(6) . .
C9 Fe1 C4 165.4(5) . .
C10 Fe1 C4 127.9(6) . .
C7 Fe1 C4 67.4(5) . .
C8 Fe1 C4 41.7(5) . .
C13 Fe1 C4 152.7(4) . .
C1 S11 Zn1 92.6(4) . .
C16 S12 Zn1 92.8(4) . 2_656
C1 N12 N13 115.7(10) . .
C2 N13 N12 116.3(9) . .
C2 N13 Zn1 127.4(8) . .
N12 N13 Zn1 115.0(6) . .
C14 N14 N15 114.5(9) . .
C14 N14 Zn1 128.6(8) . 2_656
N15 N14 Zn1 115.6(6) . 2_656
C16 N15 N14 115.5(9) . .
N12 C1 N11 117.2(11) . .
N12 C1 S11 128.8(9) . .
N11 C1 S11 114.0(9) . .
N13 C2 C4 118.7(10) . .
N13 C2 C3 120.3(11) . .
C4 C2 C3 121.0(10) . .
C5 C4 C2 128.3(10) . .
C5 C4 C8 106.5(11) . .
C2 C4 C8 125.2(11) . .
C5 C4 Fe1 68.3(6) . .
C2 C4 Fe1 125.8(8) . .
C8 C4 Fe1 69.1(6) . .
C6 C5 C4 109.2(12) . .
C6 C5 Fe1 70.0(8) . .
C4 C5 Fe1 70.6(7) . .
C5 C6 C7 107.5(14) . .
C5 C6 Fe1 70.4(8) . .
C7 C6 Fe1 69.9(9) . .
C8 C7 C6 109.9(13) . .
C8 C7 Fe1 71.1(8) . .
C6 C7 Fe1 68.4(7) . .
C7 C8 C4 106.9(14) . .
C7 C8 Fe1 69.9(7) . .
C4 C8 Fe1 69.2(6) . .
C10 C9 C13 106.4(12) . .
C10 C9 Fe1 69.7(7) . .
C13 C9 Fe1 70.4(6) . .
C11 C10 C9 110.0(12) . .
C11 C10 Fe1 70.7(9) . .
C9 C10 Fe1 69.6(8) . .
C10 C11 C12 109.8(13) . .
C10 C11 Fe1 70.9(9) . .
C12 C11 Fe1 69.6(8) . .
C11 C12 C13 107.3(11) . .
C11 C12 Fe1 70.3(7) . .
C13 C12 Fe1 70.5(6) . .
C9 C13 C12 106.3(10) . .
C9 C13 C14 124.8(11) . .
C12 C13 C14 128.8(9) . .
C9 C13 Fe1 68.8(6) . .
C12 C13 Fe1 68.2(6) . .
C14 C13 Fe1 126.2(7) . .
N14 C14 C15 124.4(10) . .
N14 C14 C13 116.5(10) . .
C15 C14 C13 119.1(9) . .
N15 C16 N16 117.1(10) . .
N15 C16 S12 128.1(9) . .
N16 C16 S12 114.8(7) . .
N23 Zn2 N24 130.5(3) . 2
N23 Zn2 S21 87.1(3) . .
N24 Zn2 S21 115.6(3) 2 .
N23 Zn2 S22 113.2(3) . 2
N24 Zn2 S22 87.2(3) 2 2
S21 Zn2 S22 128.48(12) . 2
C27 Fe2 C23 152.1(6) . .
C27 Fe2 C25 69.0(6) . .
C23 Fe2 C25 127.0(6) . .
C27 Fe2 C28 40.1(6) . .
C23 Fe2 C28 118.8(6) . .
C25 Fe2 C28 68.5(5) . .
C27 Fe2 C21 106.9(6) . .
C23 Fe2 C21 69.2(6) . .
C25 Fe2 C21 153.1(5) . .
C28 Fe2 C21 126.4(5) . .
C27 Fe2 C22 118.8(7) . .
C23 Fe2 C22 39.9(6) . .
C25 Fe2 C22 163.8(6) . .
C28 Fe2 C22 107.5(6) . .
C21 Fe2 C22 41.8(6) . .
C27 Fe2 C26 40.1(7) . .
C23 Fe2 C26 166.3(7) . .
C25 Fe2 C26 41.5(5) . .
C28 Fe2 C26 67.5(7) . .
C21 Fe2 C26 118.2(6) . .
C22 Fe2 C26 153.0(7) . .
C27 Fe2 C20 128.5(5) . .
C23 Fe2 C20 67.6(5) . .
C25 Fe2 C20 119.5(5) . .
C28 Fe2 C20 165.4(4) . .
C21 Fe2 C20 41.1(4) . .
C22 Fe2 C20 68.2(5) . .
C26 Fe2 C20 109.5(5) . .
C27 Fe2 C29 69.4(5) . .
C23 Fe2 C29 107.2(5) . .
C25 Fe2 C29 39.9(5) . .
C28 Fe2 C29 42.0(4) . .
C21 Fe2 C29 165.6(5) . .
C22 Fe2 C29 126.7(5) . .
C26 Fe2 C29 68.5(5) . .
C20 Fe2 C29 151.7(4) . .
C27 Fe2 C24 165.7(6) . .
C23 Fe2 C24 41.0(5) . .
C25 Fe2 C24 107.1(5) . .
C28 Fe2 C24 152.6(5) . .
C21 Fe2 C24 70.0(5) . .
C22 Fe2 C24 68.8(6) . .
C26 Fe2 C24 128.1(6) . .
C20 Fe2 C24 40.5(4) . .
C29 Fe2 C24 117.1(4) . .
C17 S21 Zn2 92.9(4) . .
C32 S22 Zn2 93.0(4) . 2
C17 N22 N23 115.7(9) . .
C18 N23 N22 116.0(9) . .
C18 N23 Zn2 126.7(8) . .
N22 N23 Zn2 115.6(6) . .
C30 N24 N25 115.9(9) . .
C30 N24 Zn2 127.2(8) . 2
N25 N24 Zn2 115.5(6) . 2
C32 N25 N24 115.0(8) . .
N22 C17 N21 116.5(11) . .
N22 C17 S21 128.1(9) . .
N21 C17 S21 115.4(8) . .
N23 C18 C20 118.2(10) . .
N23 C18 C19 123.2(11) . .
C20 C18 C19 118.6(10) . .
C24 C20 C21 110.6(11) . .
C24 C20 C18 125.8(10) . .
C21 C20 C18 123.6(11) . .
C24 C20 Fe2 70.5(6) . .
C21 C20 Fe2 68.5(6) . .
C18 C20 Fe2 126.7(8) . .
C20 C21 C22 105.2(12) . .
C20 C21 Fe2 70.3(6) . .
C22 C21 Fe2 69.2(7) . .
C23 C22 C21 108.6(12) . .
C23 C22 Fe2 69.6(8) . .
C21 C22 Fe2 69.0(7) . .
C22 C23 C24 110.7(12) . .
C22 C23 Fe2 70.5(9) . .
C24 C23 Fe2 71.4(7) . .
C20 C24 C23 104.9(11) . .
C20 C24 Fe2 69.1(6) . .
C23 C24 Fe2 67.6(7) . .
C29 C25 C26 109.1(11) . .
C29 C25 Fe2 71.3(7) . .
C26 C25 Fe2 70.1(7) . .
C27 C26 C25 107.4(13) . .
C27 C26 Fe2 68.7(9) . .
C25 C26 Fe2 68.4(7) . .
C28 C27 C26 108.9(12) . .
C28 C27 Fe2 70.3(8) . .
C26 C27 Fe2 71.2(8) . .
C27 C28 C29 108.8(13) . .
C27 C28 Fe2 69.6(7) . .
C29 C28 Fe2 70.2(6) . .
C25 C29 C30 129.4(10) . .
C25 C29 C28 105.7(11) . .
C30 C29 C28 124.9(11) . .
C25 C29 Fe2 68.8(6) . .
C30 C29 Fe2 125.8(8) . .
C28 C29 Fe2 67.8(6) . .
N24 C30 C29 117.3(10) . .
N24 C30 C31 122.6(11) . .
C29 C30 C31 120.1(9) . .
N25 C32 N26 116.7(10) . .
N25 C32 S22 128.7(9) . .
N26 C32 S22 114.6(8) . .
Cl2 C33 Cl1 119.2(9) . .
Cl3 C34 Cl4 150.4(19) . .
Cl3 C34 Cl4' 116.6(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N14 2.050(9) 2_656
Zn1 N13 2.073(9) .
Zn1 S12 2.262(3) 2_656
Zn1 S11 2.280(3) .
Fe1 C6 2.030(15) .
Fe1 C12 2.035(11) .
Fe1 C5 2.035(12) .
Fe1 C11 2.044(14) .
Fe1 C9 2.045(10) .
Fe1 C10 2.047(15) .
Fe1 C7 2.049(14) .
Fe1 C8 2.065(11) .
Fe1 C13 2.066(10) .
Fe1 C4 2.067(11) .
S11 C1 1.730(13) .
S12 C16 1.739(12) .
S12 Zn1 2.262(3) 2_656
N11 C1 1.348(16) .
N12 C1 1.289(16) .
N12 N13 1.401(13) .
N13 C2 1.297(14) .
N14 C14 1.312(13) .
N14 N15 1.396(13) .
N14 Zn1 2.050(9) 2_656
N15 C16 1.305(13) .
N16 C16 1.350(16) .
C2 C4 1.453(17) .
C2 C3 1.482(19) .
C4 C5 1.441(18) .
C4 C8 1.471(17) .
C5 C6 1.376(19) .
C6 C7 1.45(2) .
C7 C8 1.37(2) .
C9 C10 1.42(2) .
C9 C13 1.433(14) .
C10 C11 1.34(2) .
C11 C12 1.398(19) .
C12 C13 1.446(16) .
C13 C14 1.473(15) .
C14 C15 1.472(17) .
Zn2 N23 2.056(9) .
Zn2 N24 2.075(9) 2
Zn2 S21 2.266(3) .
Zn2 S22 2.272(3) 2
Fe2 C27 2.021(15) .
Fe2 C23 2.027(14) .
Fe2 C25 2.030(11) .
Fe2 C28 2.030(10) .
Fe2 C21 2.035(10) .
Fe2 C22 2.037(15) .
Fe2 C26 2.052(14) .
Fe2 C20 2.059(11) .
Fe2 C29 2.062(11) .
Fe2 C24 2.077(11) .
S21 C17 1.744(12) .
S22 C32 1.744(11) .
S22 Zn2 2.272(3) 2
N21 C17 1.371(16) .
N22 C17 1.295(15) .
N22 N23 1.398(13) .
N23 C18 1.300(14) .
N24 C30 1.290(13) .
N24 N25 1.407(12) .
N24 Zn2 2.075(9) 2
N25 C32 1.307(14) .
N26 C32 1.328(15) .
C18 C20 1.465(16) .
C18 C19 1.493(16) .
C20 C24 1.430(16) .
C20 C21 1.439(15) .
C21 C22 1.45(2) .
C22 C23 1.39(2) .
C23 C24 1.439(17) .
C25 C29 1.397(17) .
C25 C26 1.447(17) .
C26 C27 1.40(2) .
C27 C28 1.39(2) .
C28 C29 1.467(15) .
C29 C30 1.455(16) .
C30 C31 1.493(16) .
C33 Cl2 1.671(10) .
C33 Cl1 1.680(10) .
C34 Cl3 1.639(10) .
C34 Cl4 1.651(10) .
C34 Cl4' 1.652(10) .
