#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:57:10 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/22/7232208.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_7232208
loop_
_publ_author_name
'Castillo, Oscar'
'Delgado, Esther'
'Hernández, Diego'
'Hernández, Elisa'
'Martín, Avelino'
'Zamora, Félix'
_publ_section_title
;
 Synthesis and structural characterization of transition metal dithiolene
 derivatives containing divalent metals as counter-cations
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1423
_journal_paper_doi               10.1039/C8CE01916A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C42 H50 Cl8 Fe2 N6 O6 S8 Zn'
_chemical_formula_sum            'C42 H50 Cl8 Fe2 N6 O6 S8 Zn'
_chemical_formula_weight         1452.03
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-12-07T15:39:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-04-04 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.073(6)
_cell_angle_beta                 109.857(7)
_cell_angle_gamma                93.674(8)
_cell_formula_units_Z            1
_cell_length_a                   9.9680(12)
_cell_length_b                   13.4770(10)
_cell_length_c                   14.2440(9)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     1679.9(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34585
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.067
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.39
_exptl_absorpt_correction_T_max  1.076
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0274P)²+3.8798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0
_reflns_number_gt                5061
_reflns_number_total             7636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01916a2.cif
_cod_data_source_block           DH84_2_ZnFE
_cod_depositor_comments
'Adding full bibliography for 7232202--7232208.cif.'
_cod_database_code               7232208
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C8 C 0.2487(5) 0.3627(3) 0.6879(3) 0.0330(10) Uani 1 1 d . . .
C7 C 0.3646(4) 0.3687(3) 0.7804(3) 0.0265(9) Uani 1 1 d . . .
C9 C 0.2696(5) 0.3459(3) 0.5932(3) 0.0395(11) Uani 1 1 d . . .
H9 H 0.190961 0.341616 0.530486 0.047 Uiso 1 1 calc R U .
C12 C 0.4997(4) 0.3524(3) 0.7763(3) 0.0277(9) Uani 1 1 d . . .
C1 C 0.5778(4) 0.3749(3) 1.2377(3) 0.0261(9) Uani 1 1 d . . .
C10 C 0.4043(6) 0.3356(3) 0.5906(3) 0.0417(12) Uani 1 1 d . . .
H10 H 0.41955 0.327245 0.526485 0.05 Uiso 1 1 calc R U .
C6 C 0.7162(4) 0.3642(3) 1.2369(3) 0.0276(9) Uani 1 1 d . . .
C2 C 0.5546(5) 0.3853(3) 1.3315(3) 0.0330(10) Uani 1 1 d . . .
C11 C 0.5173(5) 0.3370(3) 0.6794(3) 0.0326(10) Uani 1 1 d . . .
C5 C 0.8262(5) 0.3651(3) 1.3298(3) 0.0343(10) Uani 1 1 d . . .
C4 C 0.8014(5) 0.3777(4) 1.4222(3) 0.0445(12) Uani 1 1 d . . .
H4 H 0.877976 0.379216 1.484761 0.053 Uiso 1 1 calc R U .
C3 C 0.6657(6) 0.3881(4) 1.4232(3) 0.0462(12) Uani 1 1 d . . .
H3 H 0.648146 0.397201 1.486597 0.055 Uiso 1 1 calc R U .
C13 C 0.2366(6) -0.0081(4) 1.1909(4) 0.0472(12) Uani 1 1 d . . .
H13 H 0.207092 -0.081627 1.148717 0.057 Uiso 1 1 calc R U .
C14 C 0.4000(7) -0.0622(4) 1.3287(5) 0.077(2) Uani 1 1 d . . .
H14A H 0.369623 -0.131811 1.271295 0.116 Uiso 1 1 calc R U .
H14B H 0.364973 -0.065403 1.384426 0.116 Uiso 1 1 calc R U .
H14C H 0.506252 -0.042847 1.359212 0.116 Uiso 1 1 calc R U .
C15 C 0.3923(9) 0.1274(5) 1.3567(5) 0.103(3) Uani 1 1 d . . .
H15A H 0.34185 0.173957 1.321682 0.155 Uiso 1 1 calc R U .
H15B H 0.496876 0.145728 1.374425 0.155 Uiso 1 1 calc R U .
H15C H 0.374618 0.136702 1.422271 0.155 Uiso 1 1 calc R U .
C16 C 0.0478(5) 0.2364(3) 1.0588(4) 0.0381(10) Uani 1 1 d . . .
H16 H 0.068557 0.242333 1.130804 0.046 Uiso 1 1 calc R U .
C17 C 0.0820(6) 0.4291(4) 1.1171(5) 0.0580(15) Uani 1 1 d . . .
H17A H -0.004672 0.461478 1.105063 0.087 Uiso 1 1 calc R U .
H17B H 0.160091 0.473714 1.113272 0.087 Uiso 1 1 calc R U .
H17C H 0.113349 0.422902 1.187847 0.087 Uiso 1 1 calc R U .
C19 C -0.2485(6) -0.0314(4) 1.0661(4) 0.0466(12) Uani 1 1 d . . .
H19 H -0.252786 -0.103192 1.025512 0.056 Uiso 1 1 calc R U .
C20 C -0.4523(6) -0.0984(4) 1.0993(5) 0.0709(17) Uani 1 1 d . . .
H20A H -0.445728 -0.1653 1.049686 0.106 Uiso 1 1 calc R U .
H20B H -0.550088 -0.08325 1.072122 0.106 Uiso 1 1 calc R U .
H20C H -0.432539 -0.104563 1.169353 0.106 Uiso 1 1 calc R U .
C21 C -0.3473(7) 0.0949(4) 1.1725(5) 0.0669(16) Uani 1 1 d . . .
H21A H -0.278145 0.145485 1.166696 0.1 Uiso 1 1 calc R U .
H21B H -0.319625 0.10134 1.247376 0.1 Uiso 1 1 calc R U .
H21C H -0.445085 0.110275 1.146096 0.1 Uiso 1 1 calc R U .
O1 O 0.1749(4) 0.0540(2) 1.1511(3) 0.0510(9) Uani 1 1 d . . .
O2 O 0.0216(4) 0.1470(2) 0.9908(2) 0.0427(8) Uani 1 1 d . . .
O3 O -0.1520(4) 0.0364(2) 1.0741(3) 0.0518(9) Uani 1 1 d . . .
S1 S 0.44046(10) 0.37668(8) 1.12242(7) 0.0258(2) Uani 1 1 d . . .
S2 S 0.74566(11) 0.34955(8) 1.11937(7) 0.0282(2) Uani 1 1 d . . .
S3 S 0.34502(10) 0.40358(8) 0.90408(7) 0.0247(2) Uani 1 1 d . . .
S4 S 0.64171(11) 0.35318(8) 0.89064(7) 0.0276(2) Uani 1 1 d . . .
Cl1 Cl 0.38418(14) 0.39893(10) 1.33580(9) 0.0455(3) Uani 1 1 d . . .
Cl2 Cl 0.99860(13) 0.35059(11) 1.33028(9) 0.0532(3) Uani 1 1 d . . .
Cl3 Cl 0.07796(12) 0.37527(10) 0.69006(9) 0.0453(3) Uani 1 1 d . . .
Cl4 Cl 0.68569(14) 0.32147(9) 0.67135(9) 0.0465(3) Uani 1 1 d . . .
Fe1 Fe 0.55902(6) 0.40091(4) 1.02136(4) 0.02157(14) Uani 1 1 d . . .
Zn1 Zn 0 0 1 0.0428(2) Uani 1 2 d S . P
N1 N 0.3387(5) 0.0180(3) 1.2857(3) 0.0528(11) Uani 1 1 d . . .
N2 N 0.0482(4) 0.3241(3) 1.0360(3) 0.0373(9) Uani 1 1 d . . .
N3 N -0.3457(5) -0.0122(3) 1.1095(3) 0.0516(11) Uani 1 1 d . . .
C18 C 0.0142(6) 0.3178(4) 0.9271(4) 0.0554(14) Uani 1 1 d . . .
H18A H 0.012353 0.245167 0.883067 0.083 Uiso 1 1 calc R U .
H18B H 0.088223 0.367233 0.924592 0.083 Uiso 1 1 calc R U .
H18C H -0.081168 0.336627 0.899791 0.083 Uiso 1 1 calc R U .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 17 1 0.114
-1 -18 -1 0.08
-3 1 6 0.197
2 1 -4 0.238
7 -1 -4 0.286
1 -5 12 0.072
-7 1 4 0.276
-1 3 -7 0.111
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
C9 C8 C7 120.2(4) . .
C9 C8 Cl3 119.2(3) . .
C7 C8 Cl3 120.6(3) . .
C12 C7 C8 120.1(4) . .
C12 C7 S3 119.1(3) . .
C8 C7 S3 120.8(3) . .
C10 C9 C8 119.7(4) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C7 C12 C11 118.0(4) . .
C7 C12 S4 120.0(3) . .
C11 C12 S4 122.0(3) . .
C2 C1 C6 118.6(4) . .
C2 C1 S1 122.2(3) . .
C6 C1 S1 119.2(3) . .
C9 C10 C11 120.8(4) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C5 C6 C1 118.9(4) . .
C5 C6 S2 122.2(3) . .
C1 C6 S2 118.9(3) . .
C3 C2 C1 121.5(4) . .
C3 C2 Cl1 118.5(3) . .
C1 C2 Cl1 120.0(3) . .
C10 C11 C12 121.1(4) . .
C10 C11 Cl4 119.0(3) . .
C12 C11 Cl4 119.9(3) . .
C4 C5 C6 121.4(4) . .
C4 C5 Cl2 118.8(3) . .
C6 C5 Cl2 119.8(3) . .
C3 C4 C5 119.8(4) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C3 C2 119.7(4) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
O1 C13 N1 126.0(5) . .
O1 C13 H13 117 . .
N1 C13 H13 117 . .
N1 C14 H14A 109.5 . .
N1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 H15A 109.5 . .
N1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O2 C16 N2 122.8(4) . .
O2 C16 H16 118.6 . .
N2 C16 H16 118.6 . .
N2 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O3 C19 N3 125.1(4) . .
O3 C19 H19 117.5 . .
N3 C19 H19 117.5 . .
N3 C20 H20A 109.5 . .
N3 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N3 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N3 C21 H21A 109.5 . .
N3 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N3 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C13 O1 Zn1 122.1(3) . .
C16 O2 Zn1 131.6(3) . .
C19 O3 Zn1 123.1(3) . .
C1 S1 Fe1 104.03(14) . .
C6 S2 Fe1 104.57(14) . .
C7 S3 Fe1 105.62(14) . .
C7 S3 Fe1 100.88(13) . 2_667
Fe1 S3 Fe1 82.82(4) . 2_667
C12 S4 Fe1 105.53(14) . .
S2 Fe1 S4 88.17(4) . .
S2 Fe1 S3 163.74(5) . .
S4 Fe1 S3 89.47(4) . .
S2 Fe1 S1 88.55(4) . .
S4 Fe1 S1 156.15(5) . .
S3 Fe1 S1 87.12(4) . .
S2 Fe1 S3 99.08(4) . 2_667
S4 Fe1 S3 99.78(4) . 2_667
S3 Fe1 S3 97.18(4) . 2_667
S1 Fe1 S3 104.06(4) . 2_667
O2 Zn1 O2 180 2_557 .
O2 Zn1 O3 88.95(13) 2_557 .
O2 Zn1 O3 91.05(13) . .
O2 Zn1 O3 91.05(13) 2_557 2_557
O2 Zn1 O3 88.95(13) . 2_557
O3 Zn1 O3 180.00(18) . 2_557
O2 Zn1 O1 90.92(12) 2_557 2_557
O2 Zn1 O1 89.08(12) . 2_557
O3 Zn1 O1 88.98(14) . 2_557
O3 Zn1 O1 91.02(14) 2_557 2_557
O2 Zn1 O1 89.08(12) 2_557 .
O2 Zn1 O1 90.92(12) . .
O3 Zn1 O1 91.02(14) . .
O3 Zn1 O1 88.98(14) 2_557 .
O1 Zn1 O1 180.00(18) 2_557 .
C13 N1 C15 121.8(5) . .
C13 N1 C14 122.1(4) . .
C15 N1 C14 116.0(5) . .
C16 N2 C18 120.0(4) . .
C16 N2 C17 122.3(4) . .
C18 N2 C17 117.6(4) . .
C19 N3 C21 121.1(4) . .
C19 N3 C20 121.2(4) . .
C21 N3 C20 117.7(4) . .
N2 C18 H18A 109.5 . .
N2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C8 C9 1.385(6) .
C8 C7 1.402(5) .
C8 Cl3 1.731(5) .
C7 C12 1.396(6) .
C7 S3 1.758(4) .
C9 C10 1.370(7) .
C9 H9 0.95 .
C12 C11 1.404(5) .
C12 S4 1.754(4) .
C1 C2 1.399(5) .
C1 C6 1.400(6) .
C1 S1 1.753(4) .
C10 C11 1.373(6) .
C10 H10 0.95 .
C6 C5 1.398(5) .
C6 S2 1.750(4) .
C2 C3 1.384(6) .
C2 Cl1 1.739(4) .
C11 Cl4 1.742(5) .
C5 C4 1.382(6) .
C5 Cl2 1.740(4) .
C4 C3 1.374(7) .
C4 H4 0.95 .
C3 H3 0.95 .
C13 O1 1.234(5) .
C13 N1 1.308(6) .
C13 H13 0.95 .
C14 N1 1.469(6) .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 N1 1.446(7) .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C16 O2 1.233(5) .
C16 N2 1.320(5) .
C16 H16 0.95 .
C17 N2 1.454(6) .
C17 H17A 0.98 .
C17 H17B 0.98 .
C17 H17C 0.98 .
C19 O3 1.234(5) .
C19 N3 1.315(6) .
C19 H19 0.95 .
C20 N3 1.460(6) .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C21 N3 1.448(6) .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
O1 Zn1 2.126(3) .
O2 Zn1 2.028(3) .
O3 Zn1 2.124(3) .
S1 Fe1 2.2301(11) .
S2 Fe1 2.2111(11) .
S3 Fe1 2.2291(11) .
S3 Fe1 2.4973(12) 2_667
S4 Fe1 2.2198(11) .
N2 C18 1.443(6) .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
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
_geom_torsion_site_symmetry_4
C9 C8 C7 C12 -3.3(6) .
Cl3 C8 C7 C12 176.3(3) .
C9 C8 C7 S3 173.4(3) .
Cl3 C8 C7 S3 -7.0(5) .
C7 C8 C9 C10 -0.2(6) .
Cl3 C8 C9 C10 -179.8(3) .
C8 C7 C12 C11 4.1(6) .
S3 C7 C12 C11 -172.6(3) .
C8 C7 C12 S4 -176.7(3) .
S3 C7 C12 S4 6.6(4) .
C8 C9 C10 C11 2.8(6) .
C2 C1 C6 C5 -0.5(6) .
S1 C1 C6 C5 178.7(3) .
C2 C1 C6 S2 179.2(3) .
S1 C1 C6 S2 -1.6(4) .
C6 C1 C2 C3 1.8(6) .
S1 C1 C2 C3 -177.3(3) .
C6 C1 C2 Cl1 179.9(3) .
S1 C1 C2 Cl1 0.8(5) .
C9 C10 C11 C12 -1.9(6) .
C9 C10 C11 Cl4 179.0(3) .
C7 C12 C11 C10 -1.5(6) .
S4 C12 C11 C10 179.3(3) .
C7 C12 C11 Cl4 177.5(3) .
S4 C12 C11 Cl4 -1.7(5) .
C1 C6 C5 C4 -0.9(6) .
S2 C6 C5 C4 179.4(3) .
C1 C6 C5 Cl2 179.4(3) .
S2 C6 C5 Cl2 -0.4(5) .
C6 C5 C4 C3 1.0(7) .
Cl2 C5 C4 C3 -179.3(4) .
C5 C4 C3 C2 0.3(7) .
C1 C2 C3 C4 -1.8(7) .
Cl1 C2 C3 C4 -179.9(4) .
N1 C13 O1 Zn1 -175.7(4) .
N2 C16 O2 Zn1 -175.3(3) .
N3 C19 O3 Zn1 -179.1(4) .
C2 C1 S1 Fe1 165.3(3) .
C6 C1 S1 Fe1 -13.8(3) .
C5 C6 S2 Fe1 -163.9(3) .
C1 C6 S2 Fe1 16.3(3) .
C12 C7 S3 Fe1 -3.3(3) .
C8 C7 S3 Fe1 180.0(3) .
C12 C7 S3 Fe1 82.2(3) 2_667
C8 C7 S3 Fe1 -94.5(3) 2_667
C7 C12 S4 Fe1 -6.2(3) .
C11 C12 S4 Fe1 172.9(3) .
O1 C13 N1 C15 -0.1(9) .
O1 C13 N1 C14 176.4(5) .
O2 C16 N2 C18 1.3(7) .
O2 C16 N2 C17 -178.8(4) .
O3 C19 N3 C21 0.1(8) .
O3 C19 N3 C20 -177.4(5) .
