#------------------------------------------------------------------------------
#$Date: 2016-11-06 03:35:33 +0200 (Sun, 06 Nov 2016) $
#$Revision: 187900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/52/4125211.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_4125211
loop_
_publ_author_name
'Lv, Hongjin'
'Ruberu, T Purnima A'
'Fleischauer, Valerie E.'
'Brennessel, William W.'
'Neidig, Michael L.'
'Eisenberg, Richard'
_publ_section_title
;
 Catalytic Light-Driven Generation of Hydrogen from Water by Iron
 Dithiolene Complexes.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11654
_journal_page_last               11663
_journal_paper_doi               10.1021/jacs.6b05040
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C24 H8 Cl8 Fe2 S8, 2(C16 H36 N)'
_chemical_formula_sum            'C56 H80 Cl8 Fe2 N2 S8'
_chemical_formula_weight         1433.00
_chemical_name_common            eishl01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.7780(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0308(12)
_cell_length_b                   16.9507(14)
_cell_length_c                   14.2666(12)
_cell_measurement_reflns_used    3988
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      2.19
_cell_volume                     3295.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            73096
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        31.506
_diffrn_reflns_theta_max         31.522
_diffrn_reflns_theta_min         1.830
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015a)'
_exptl_crystal_colour            pink-black
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.754
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         10971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0762P)²+2.3450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7847
_reflns_number_total             10971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b05040_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4125209--4125212.cif.'
_cod_database_code               4125211
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.884
loop_
_space_group_symop_operation_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_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
Fe1 Fe 0.56828(2) 0.54255(2) 0.57900(3) 0.01984(9) Uani 1 1 d . .
S1 S 0.45591(5) 0.60661(4) 0.63585(5) 0.02379(13) Uani 1 1 d . .
S2 S 0.66234(5) 0.53851(4) 0.72807(5) 0.02447(13) Uani 1 1 d . .
S3 S 0.70356(4) 0.52230(4) 0.52579(5) 0.02342(13) Uani 1 1 d . .
S4 S 0.49490(4) 0.59253(4) 0.43543(4) 0.02144(12) Uani 1 1 d . .
Cl1 Cl 0.31282(6) 0.65168(5) 0.77140(6) 0.04166(19) Uani 1 1 d . .
Cl2 Cl 0.72503(6) 0.51109(5) 0.95678(5) 0.03593(16) Uani 1 1 d . .
Cl3 Cl 0.85588(5) 0.50666(5) 0.39135(6) 0.03997(18) Uani 1 1 d . .
Cl4 Cl 0.45591(6) 0.66980(6) 0.22493(6) 0.0505(2) Uani 1 1 d . .
C1 C 0.4901(2) 0.59281(15) 0.76077(19) 0.0248(5) Uani 1 1 d . .
C2 C 0.5837(2) 0.56166(15) 0.80301(19) 0.0252(5) Uani 1 1 d . .
C3 C 0.67670(19) 0.55860(15) 0.40791(18) 0.0238(5) Uani 1 1 d . .
C4 C 0.58496(19) 0.59286(15) 0.36806(18) 0.0231(5) Uani 1 1 d . .
C5 C 0.4280(2) 0.61255(16) 0.8213(2) 0.0296(6) Uani 1 1 d . .
C6 C 0.4566(2) 0.60236(17) 0.9204(2) 0.0345(6) Uani 1 1 d . .
H6 H 0.4131 0.6157 0.9597 0.041 Uiso 1 1 calc R U
C7 C 0.5488(2) 0.57265(17) 0.9616(2) 0.0342(6) Uani 1 1 d . .
H7 H 0.5696 0.5666 1.0296 0.041 Uiso 1 1 calc R U
C8 C 0.6110(2) 0.55165(16) 0.9032(2) 0.0293(6) Uani 1 1 d . .
C9 C 0.7453(2) 0.55590(17) 0.3503(2) 0.0285(5) Uani 1 1 d . .
C10 C 0.7276(2) 0.59085(19) 0.2596(2) 0.0349(6) Uani 1 1 d . .
H10 H 0.7762 0.5896 0.2232 0.042 Uiso 1 1 calc R U
C11 C 0.6379(2) 0.6277(2) 0.2227(2) 0.0363(7) Uani 1 1 d . .
H11 H 0.6252 0.6531 0.1617 0.044 Uiso 1 1 calc R U
C12 C 0.5675(2) 0.62699(18) 0.2759(2) 0.0311(6) Uani 1 1 d . .
N1 N 0.85784(16) 0.32453(13) 0.69920(16) 0.0251(4) Uani 1 1 d . .
C13 C 0.87466(19) 0.27764(16) 0.79263(19) 0.0266(5) Uani 1 1 d . .
H13A H 0.9441 0.2837 0.8278 0.032 Uiso 1 1 calc R U
H13B H 0.8634 0.2211 0.7765 0.032 Uiso 1 1 calc R U
C14 C 0.8093(2) 0.30179(18) 0.8597(2) 0.0305(6) Uani 1 1 d . .
H14A H 0.8206 0.3581 0.8774 0.037 Uiso 1 1 calc R U
H14B H 0.7395 0.2954 0.8257 0.037 Uiso 1 1 calc R U
C15 C 0.8312(2) 0.25197(18) 0.9500(2) 0.0326(6) Uani 1 1 d . .
H15A H 0.9014 0.2577 0.9829 0.039 Uiso 1 1 calc R U
H15B H 0.8191 0.1958 0.9319 0.039 Uiso 1 1 calc R U
C16 C 0.7692(2) 0.27479(18) 1.0195(2) 0.0335(6) Uani 1 1 d . .
H16A H 0.7862 0.2411 1.0768 0.050 Uiso 1 1 calc R U
H16B H 0.6996 0.2680 0.9879 0.050 Uiso 1 1 calc R U
H16C H 0.7818 0.3301 1.0386 0.050 Uiso 1 1 calc R U
C17 C 0.7544(2) 0.30966(16) 0.6368(2) 0.0274(5) Uani 1 1 d . .
H17A H 0.7067 0.3362 0.6673 0.033 Uiso 1 1 calc R U
H17B H 0.7492 0.3346 0.5730 0.033 Uiso 1 1 calc R U
C18 C 0.7252(2) 0.22303(17) 0.6210(2) 0.0359(6) Uani 1 1 d . .
H18A H 0.7837 0.1917 0.6170 0.043 Uiso 1 1 calc R U
H18B H 0.7020 0.2037 0.6771 0.043 Uiso 1 1 calc R U
C19 C 0.6455(2) 0.21001(19) 0.5299(2) 0.0377(7) Uani 1 1 d . .
H19A H 0.5945 0.2512 0.5249 0.045 Uiso 1 1 calc R U
H19B H 0.6142 0.1581 0.5333 0.045 Uiso 1 1 calc R U
C20 C 0.6877(3) 0.2129(2) 0.4401(2) 0.0435(8) Uani 1 1 d . .
H20A H 0.6348 0.2048 0.3822 0.065 Uiso 1 1 calc R U
H20B H 0.7371 0.1713 0.4444 0.065 Uiso 1 1 calc R U
H20C H 0.7182 0.2645 0.4365 0.065 Uiso 1 1 calc R U
C21 C 0.9351(2) 0.29758(17) 0.6474(2) 0.0309(6) Uani 1 1 d . .
H21A H 0.9244 0.2409 0.6317 0.037 Uiso 1 1 calc R U
H21B H 1.0004 0.3027 0.6926 0.037 Uiso 1 1 calc R U
C22 C 0.9374(2) 0.34180(18) 0.5548(2) 0.0331(6) Uani 1 1 d . .
H22A H 0.8730 0.3369 0.5081 0.040 Uiso 1 1 calc R U
H22B H 0.9501 0.3985 0.5692 0.040 Uiso 1 1 calc R U
C23 C 1.0178(3) 0.3078(2) 0.5111(3) 0.0460(9) Uani 1 1 d . .
H23A H 1.0043 0.2512 0.4967 0.055 Uiso 1 1 calc R U
H23B H 1.0816 0.3119 0.5589 0.055 Uiso 1 1 calc R U
C24 C 1.0248(3) 0.3505(2) 0.4188(3) 0.0501(9) Uani 1 1 d . .
H24A H 1.0773 0.3269 0.3935 0.075 Uiso 1 1 calc R U
H24B H 1.0392 0.4064 0.4329 0.075 Uiso 1 1 calc R U
H24C H 0.9623 0.3456 0.3706 0.075 Uiso 1 1 calc R U
C25 C 0.86577(19) 0.41262(15) 0.7189(2) 0.0263(5) Uani 1 1 d . .
H25A H 0.8544 0.4404 0.6562 0.032 Uiso 1 1 calc R U
H25B H 0.8123 0.4281 0.7496 0.032 Uiso 1 1 calc R U
C26 C 0.9620(2) 0.44172(18) 0.7821(2) 0.0336(6) Uani 1 1 d . .
H26A H 1.0158 0.4320 0.7496 0.040 Uiso 1 1 calc R U
H26B H 0.9769 0.4127 0.8441 0.040 Uiso 1 1 calc R U
C27 C 0.9542(2) 0.53028(19) 0.8008(2) 0.0389(7) Uani 1 1 d . .
H27A H 0.9366 0.5584 0.7382 0.047 Uiso 1 1 calc R U
H27B H 0.9007 0.5392 0.8341 0.047 Uiso 1 1 calc R U
C28 C 1.0493(3) 0.5648(3) 0.8620(3) 0.0605(11) Uani 1 1 d . .
H28A H 1.0418 0.6219 0.8684 0.091 Uiso 1 1 calc R U
H28B H 1.1031 0.5543 0.8308 0.091 Uiso 1 1 calc R U
H28C H 1.0640 0.5404 0.9261 0.091 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 0.0000 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'
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
S1 Fe1 S2 88.68(3) . .
S1 Fe1 S4 86.39(3) . .
S2 Fe1 S4 158.54(3) . .
S1 Fe1 S3 159.14(3) . .
S2 Fe1 S3 87.79(3) . .
S4 Fe1 S3 89.43(3) . .
S1 Fe1 S4 102.35(3) . 3_666
S2 Fe1 S4 99.93(3) . 3_666
S4 Fe1 S4 101.52(2) . 3_666
S3 Fe1 S4 98.51(3) . 3_666
S1 Fe1 Fe1 97.43(2) . 3_666
S2 Fe1 Fe1 147.44(3) . 3_666
S4 Fe1 Fe1 54.01(2) . 3_666
S3 Fe1 Fe1 96.58(2) . 3_666
S4 Fe1 Fe1 47.505(18) 3_666 3_666
C1 S1 Fe1 105.13(9) . .
C2 S2 Fe1 105.09(10) . .
C3 S3 Fe1 105.52(9) . .
C4 S4 Fe1 105.56(9) . .
C4 S4 Fe1 104.47(9) . 3_666
Fe1 S4 Fe1 78.48(2) . 3_666
C5 C1 C2 118.5(2) . .
C5 C1 S1 122.4(2) . .
C2 C1 S1 119.12(19) . .
C8 C2 C1 118.8(2) . .
C8 C2 S2 122.5(2) . .
C1 C2 S2 118.7(2) . .
C4 C3 C9 117.8(2) . .
C4 C3 S3 120.19(19) . .
C9 C3 S3 122.0(2) . .
C3 C4 C12 119.3(2) . .
C3 C4 S4 119.08(19) . .
C12 C4 S4 121.7(2) . .
C6 C5 C1 121.8(3) . .
C6 C5 Cl1 118.8(2) . .
C1 C5 Cl1 119.5(2) . .
C7 C6 C5 119.6(3) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 119.8(3) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C7 C8 C2 121.6(3) . .
C7 C8 Cl2 118.7(2) . .
C2 C8 Cl2 119.7(2) . .
C10 C9 C3 122.3(3) . .
C10 C9 Cl3 117.7(2) . .
C3 C9 Cl3 119.9(2) . .
C11 C10 C9 119.2(3) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C12 C11 C10 119.3(3) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C4 122.0(3) . .
C11 C12 Cl4 117.5(2) . .
C4 C12 Cl4 120.5(2) . .
C25 N1 C21 110.9(2) . .
C25 N1 C13 111.2(2) . .
C21 N1 C13 106.78(19) . .
C25 N1 C17 106.68(19) . .
C21 N1 C17 110.8(2) . .
C13 N1 C17 110.6(2) . .
N1 C13 C14 114.7(2) . .
N1 C13 H13A 108.6 . .
C14 C13 H13A 108.6 . .
N1 C13 H13B 108.6 . .
C14 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
C15 C14 C13 110.7(2) . .
C15 C14 H14A 109.5 . .
C13 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C14 C15 C16 112.5(2) . .
C14 C15 H15A 109.1 . .
C16 C15 H15A 109.1 . .
C14 C15 H15B 109.1 . .
C16 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 N1 115.3(2) . .
C18 C17 H17A 108.4 . .
N1 C17 H17A 108.4 . .
C18 C17 H17B 108.4 . .
N1 C17 H17B 108.4 . .
H17A C17 H17B 107.5 . .
C19 C18 C17 112.6(3) . .
C19 C18 H18A 109.1 . .
C17 C18 H18A 109.1 . .
C19 C18 H18B 109.1 . .
C17 C18 H18B 109.1 . .
H18A C18 H18B 107.8 . .
C18 C19 C20 110.9(3) . .
C18 C19 H19A 109.5 . .
C20 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 108.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C21 C22 115.9(2) . .
N1 C21 H21A 108.3 . .
C22 C21 H21A 108.3 . .
N1 C21 H21B 108.3 . .
C22 C21 H21B 108.3 . .
H21A C21 H21B 107.4 . .
C23 C22 C21 109.8(2) . .
C23 C22 H22A 109.7 . .
C21 C22 H22A 109.7 . .
C23 C22 H22B 109.7 . .
C21 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
C22 C23 C24 112.3(3) . .
C22 C23 H23A 109.1 . .
C24 C23 H23A 109.1 . .
C22 C23 H23B 109.1 . .
C24 C23 H23B 109.1 . .
H23A C23 H23B 107.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 N1 116.5(2) . .
C26 C25 H25A 108.2 . .
N1 C25 H25A 108.2 . .
C26 C25 H25B 108.2 . .
N1 C25 H25B 108.2 . .
H25A C25 H25B 107.3 . .
C25 C26 C27 109.4(2) . .
C25 C26 H26A 109.8 . .
C27 C26 H26A 109.8 . .
C25 C26 H26B 109.8 . .
C27 C26 H26B 109.8 . .
H26A C26 H26B 108.2 . .
C28 C27 C26 112.7(3) . .
C28 C27 H27A 109.0 . .
C26 C27 H27A 109.0 . .
C28 C27 H27B 109.0 . .
C26 C27 H27B 109.0 . .
H27A C27 H27B 107.8 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 S1 2.2207(7) .
Fe1 S2 2.2209(7) .
Fe1 S4 2.2292(7) .
Fe1 S3 2.2323(7) .
Fe1 S4 2.4461(7) 3_666
Fe1 Fe1 2.9624(7) 3_666
S1 C1 1.748(3) .
S2 C2 1.754(3) .
S3 C3 1.746(3) .
S4 C4 1.760(3) .
S4 Fe1 2.4462(7) 3_666
Cl1 C5 1.735(3) .
Cl2 C8 1.742(3) .
Cl3 C9 1.736(3) .
Cl4 C12 1.722(3) .
C1 C5 1.405(4) .
C1 C2 1.411(4) .
C2 C8 1.399(4) .
C3 C4 1.403(4) .
C3 C9 1.407(4) .
C4 C12 1.404(4) .
C5 C6 1.385(4) .
C6 C7 1.383(5) .
C6 H6 0.9500 .
C7 C8 1.389(4) .
C7 H7 0.9500 .
C9 C10 1.391(4) .
C10 C11 1.391(4) .
C10 H10 0.9500 .
C11 C12 1.381(4) .
C11 H11 0.9500 .
N1 C25 1.518(3) .
N1 C21 1.520(3) .
N1 C13 1.521(3) .
N1 C17 1.531(3) .
C13 C14 1.531(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.510(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.516(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.527(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.515(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.535(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.526(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.525(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.527(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.516(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.533(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.527(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
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_1
Fe1 S1 C1 C5 -168.5(2) .
Fe1 S1 C1 C2 12.3(2) .
C5 C1 C2 C8 0.0(4) .
S1 C1 C2 C8 179.2(2) .
C5 C1 C2 S2 -178.9(2) .
S1 C1 C2 S2 0.3(3) .
Fe1 S2 C2 C8 168.4(2) .
Fe1 S2 C2 C1 -12.7(2) .
Fe1 S3 C3 C4 1.0(2) .
Fe1 S3 C3 C9 -179.9(2) .
C9 C3 C4 C12 -3.9(4) .
S3 C3 C4 C12 175.2(2) .
C9 C3 C4 S4 176.6(2) .
S3 C3 C4 S4 -4.3(3) .
Fe1 S4 C4 C3 5.2(2) .
Fe1 S4 C4 C3 -76.6(2) 3_666
Fe1 S4 C4 C12 -174.3(2) .
Fe1 S4 C4 C12 103.8(2) 3_666
C2 C1 C5 C6 0.1(4) .
S1 C1 C5 C6 -179.0(2) .
C2 C1 C5 Cl1 179.50(19) .
S1 C1 C5 Cl1 0.3(3) .
C1 C5 C6 C7 0.6(4) .
Cl1 C5 C6 C7 -178.8(2) .
C5 C6 C7 C8 -1.5(4) .
C6 C7 C8 C2 1.7(4) .
C6 C7 C8 Cl2 -177.7(2) .
C1 C2 C8 C7 -0.9(4) .
S2 C2 C8 C7 178.0(2) .
C1 C2 C8 Cl2 178.4(2) .
S2 C2 C8 Cl2 -2.7(3) .
C4 C3 C9 C10 4.9(4) .
S3 C3 C9 C10 -174.2(2) .
C4 C3 C9 Cl3 -174.4(2) .
S3 C3 C9 Cl3 6.5(3) .
C3 C9 C10 C11 -2.1(5) .
Cl3 C9 C10 C11 177.1(2) .
C9 C10 C11 C12 -1.7(5) .
C10 C11 C12 C4 2.6(5) .
C10 C11 C12 Cl4 -177.3(2) .
C3 C4 C12 C11 0.2(4) .
S4 C4 C12 C11 179.8(2) .
C3 C4 C12 Cl4 -179.8(2) .
S4 C4 C12 Cl4 -0.3(4) .
C25 N1 C13 C14 53.7(3) .
C21 N1 C13 C14 174.8(2) .
C17 N1 C13 C14 -64.6(3) .
N1 C13 C14 C15 179.9(2) .
C13 C14 C15 C16 179.0(3) .
C25 N1 C17 C18 -171.2(2) .
C21 N1 C17 C18 68.1(3) .
C13 N1 C17 C18 -50.1(3) .
N1 C17 C18 C19 -155.9(2) .
C17 C18 C19 C20 77.4(3) .
C25 N1 C21 C22 -54.0(3) .
C13 N1 C21 C22 -175.3(3) .
C17 N1 C21 C22 64.3(3) .
N1 C21 C22 C23 -179.6(3) .
C21 C22 C23 C24 -179.2(3) .
C21 N1 C25 C26 -60.7(3) .
C13 N1 C25 C26 57.9(3) .
C17 N1 C25 C26 178.6(2) .
N1 C25 C26 C27 -175.6(2) .
C25 C26 C27 C28 -178.5(3) .
