#------------------------------------------------------------------------------
#$Date: 2016-11-06 03:35:33 +0200 (Sun, 06 Nov 2016) $
#$Revision: 187900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/52/4125210.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_4125210
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         'C28 H24 Fe2 S8, 2(C16 H36 N)'
_chemical_formula_sum            'C60 H96 Fe2 N2 S8'
_chemical_formula_weight         1213.56
_chemical_name_common            eishl03
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   34.115(2)
_cell_length_b                   34.115(2)
_cell_length_c                   15.1763(9)
_cell_measurement_reflns_used    4047
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      20.81
_cell_measurement_theta_min      2.26
_cell_volume                     15296.3(16)
_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 1.000
_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  0.0902
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42729
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.269
_diffrn_reflns_theta_min         1.924
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015a)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       plate
_exptl_crystal_F_000             5850
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6175
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0588
_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)+(0.0891P)²+17.7681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3444
_reflns_number_total             6175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b05040_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4125209--4125212.cif.'
_cod_original_cell_volume        15296(2)
_cod_database_code               4125210
_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   0.816
_shelx_estimated_absorpt_t_max   0.946
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.54720(2) 0.50095(2) 0.48712(4) 0.0670(2) Uani 1 1 d . . . . .
S1 S 0.57532(4) 0.51792(4) 0.62343(8) 0.0719(4) Uani 1 1 d . . . . .
S2 S 0.57340(5) 0.45337(5) 0.47680(9) 0.0811(4) Uani 1 1 d . . . . .
S3 S 0.55556(4) 0.51026(5) 0.34193(9) 0.0828(4) Uani 1 1 d . . . . .
S4 S 0.53322(4) 0.55818(4) 0.49260(8) 0.0695(4) Uani 1 1 d . . . . .
C1 C 0.58748(13) 0.47514(17) 0.6502(4) 0.0784(14) Uani 1 1 d . . . . .
C2 C 0.58589(13) 0.44585(16) 0.5849(4) 0.0773(14) Uani 1 1 d . . . . .
C3 C 0.54421(16) 0.55384(17) 0.3154(4) 0.0793(14) Uani 1 1 d . . . . .
C4 C 0.53364(15) 0.57482(17) 0.3816(3) 0.0746(14) Uani 1 1 d . . . . .
C5 C 0.59833(15) 0.4693(2) 0.7364(4) 0.1006(18) Uani 1 1 d . . . . .
H5 H 0.5995 0.4891 0.7817 0.121 Uiso 1 1 calc R U . . .
C6 C 0.6073(2) 0.4351(3) 0.7563(5) 0.119(2) Uani 1 1 d D . . . .
H6 H 0.6150 0.4320 0.8151 0.143 Uiso 0.604(6) 1 calc R U P A 5
C7 C 0.6054(2) 0.4054(2) 0.6933(6) 0.118(2) Uani 1 1 d D . . . .
H7 H 0.6112 0.3816 0.7078 0.142 Uiso 0.396(6) 1 calc R U P A 1
C8 C 0.59483(17) 0.4112(2) 0.6071(5) 0.0988(18) Uani 1 1 d . . . . .
H8 H 0.5936 0.3911 0.5625 0.119 Uiso 1 1 calc R U . . .
C9 C 0.54572(18) 0.5680(2) 0.2279(4) 0.0967(18) Uani 1 1 d . . . . .
H9 H 0.5539 0.5544 0.1824 0.116 Uiso 1 1 calc R U . . .
C10 C 0.5357(2) 0.6013(3) 0.2066(5) 0.112(2) Uani 1 1 d D . . . .
H10 H 0.5365 0.6102 0.1470 0.135 Uiso 0.396(6) 1 calc R U P A 1
C11 C 0.52446(19) 0.6210(2) 0.2721(5) 0.103(2) Uani 1 1 d D . . . .
H11 H 0.5170 0.6436 0.2577 0.123 Uiso 0.604(6) 1 calc R U P A 5
C12 C 0.52363(17) 0.60878(19) 0.3606(4) 0.0924(17) Uani 1 1 d . . . . .
H12 H 0.5164 0.6234 0.4058 0.111 Uiso 1 1 calc R U . . .
C13 C 0.6185(3) 0.4258(5) 0.8447(8) 0.145(4) Uani 0.396(6) 1 d D . P A 1
H13A H 0.6367 0.4110 0.8393 0.217 Uiso 0.396(6) 1 calc R U P A 1
H13B H 0.5905 0.4059 0.8767 0.217 Uiso 0.396(6) 1 calc R U P A 1
H13C H 0.6357 0.4543 0.8770 0.217 Uiso 0.396(6) 1 calc R U P A 1
C14 C 0.6167(3) 0.3702(3) 0.7222(8) 0.145(4) Uani 0.604(6) 1 d D . P A 5
H14A H 0.5941 0.3498 0.7648 0.217 Uiso 0.604(6) 1 calc R U P A 5
H14B H 0.6467 0.3850 0.7499 0.217 Uiso 0.604(6) 1 calc R U P A 5
H14C H 0.6168 0.3528 0.6710 0.217 Uiso 0.604(6) 1 calc R U P A 5
C15 C 0.5341(4) 0.6180(4) 0.1163(6) 0.116(4) Uani 0.604(6) 1 d D . P A 5
H15A H 0.5026 0.6072 0.0998 0.174 Uiso 0.604(6) 1 calc R U P A 5
H15B H 0.5477 0.6066 0.0741 0.174 Uiso 0.604(6) 1 calc R U P A 5
H15C H 0.5510 0.6512 0.1160 0.174 Uiso 0.604(6) 1 calc R U P A 5
C16 C 0.5087(5) 0.6509(5) 0.2389(11) 0.119(6) Uani 0.396(6) 1 d D . P A 1
H16A H 0.5214 0.6619 0.1802 0.178 Uiso 0.396(6) 1 calc R U P A 1
H16B H 0.5184 0.6767 0.2789 0.178 Uiso 0.396(6) 1 calc R U P A 1
H16C H 0.4756 0.6342 0.2352 0.178 Uiso 0.396(6) 1 calc R U P A 1
N1 N 0.71319(12) 0.58929(13) 0.4464(2) 0.0701(10) Uani 1 1 d D . . . .
C17 C 0.69754(19) 0.55399(18) 0.5190(3) 0.0861(16) Uani 0.396(6) 1 d D U P A 1
H17A H 0.6979 0.5682 0.5761 0.103 Uiso 0.396(6) 1 calc R U P A 1
H17B H 0.6661 0.5298 0.5071 0.103 Uiso 0.396(6) 1 calc R U P A 1
C18 C 0.7277(13) 0.5340(15) 0.524(3) 0.105(4) Uani 0.396(6) 1 d D U P A 1
H18A H 0.7307 0.5245 0.4639 0.126 Uiso 0.396(6) 1 calc R U P A 1
H18B H 0.7581 0.5580 0.5427 0.126 Uiso 0.396(6) 1 calc R U P A 1
C19 C 0.7134(11) 0.4952(11) 0.5830(18) 0.142(6) Uani 0.396(6) 1 d D U P A 1
H19A H 0.6830 0.4714 0.5637 0.171 Uiso 0.396(6) 1 calc R U P A 1
H19B H 0.7100 0.5048 0.6426 0.171 Uiso 0.396(6) 1 calc R U P A 1
C20 C 0.7420(10) 0.4738(9) 0.5915(15) 0.154(6) Uani 0.396(6) 1 d D U P A 1
H20A H 0.7279 0.4485 0.6331 0.231 Uiso 0.396(6) 1 calc R U P A 1
H20B H 0.7449 0.4626 0.5338 0.231 Uiso 0.396(6) 1 calc R U P A 1
H20C H 0.7721 0.4962 0.6131 0.231 Uiso 0.396(6) 1 calc R U P A 1
C17' C 0.69754(19) 0.55399(18) 0.5190(3) 0.0861(16) Uani 0.604(6) 1 d D . P A 5
H17C H 0.6928 0.5677 0.5725 0.103 Uiso 0.604(6) 1 calc R U P A 5
H17D H 0.6675 0.5287 0.5014 0.103 Uiso 0.604(6) 1 calc R U P A 5
C18' C 0.7257(8) 0.5338(10) 0.5451(17) 0.105(4) Uani 0.604(6) 1 d D . P A 5
H18C H 0.7270 0.5156 0.4956 0.126 Uiso 0.604(6) 1 calc R U P A 5
H18D H 0.7569 0.5584 0.5575 0.126 Uiso 0.604(6) 1 calc R U P A 5
C19' C 0.7074(7) 0.5050(7) 0.6233(10) 0.142(6) Uani 0.604(6) 1 d D . P A 5
H19C H 0.7069 0.5240 0.6721 0.171 Uiso 0.604(6) 1 calc R U P A 5
H19D H 0.6755 0.4819 0.6108 0.171 Uiso 0.604(6) 1 calc R U P A 5
C20' C 0.7307(6) 0.4813(5) 0.6549(10) 0.154(6) Uani 0.604(6) 1 d D . P A 5
H20D H 0.7155 0.4504 0.6316 0.231 Uiso 0.604(6) 1 calc R U P A 5
H20E H 0.7299 0.4803 0.7194 0.231 Uiso 0.604(6) 1 calc R U P A 5
H20F H 0.7622 0.4975 0.6348 0.231 Uiso 0.604(6) 1 calc R U P A 5
C21 C 0.75999(14) 0.62931(16) 0.4666(3) 0.0734(13) Uani 1 1 d . . . . .
H21A H 0.7812 0.6177 0.4744 0.088 Uiso 1 1 calc R U . . .
H21B H 0.7703 0.6496 0.4146 0.088 Uiso 1 1 calc R U . . .
C22 C 0.76341(17) 0.65692(17) 0.5458(3) 0.0807(14) Uani 1 1 d . . . . .
H22A H 0.7498 0.6368 0.5973 0.097 Uiso 1 1 calc R U . . .
H22B H 0.7464 0.6730 0.5353 0.097 Uiso 1 1 calc R U . . .
C23 C 0.81253(18) 0.69101(19) 0.5651(4) 0.0937(17) Uani 1 1 d . . . . .
H23A H 0.8267 0.7087 0.5110 0.112 Uiso 1 1 calc R U . . .
H23B H 0.8286 0.6745 0.5808 0.112 Uiso 1 1 calc R U . . .
C24 C 0.8185(2) 0.7234(2) 0.6393(4) 0.115(2) Uani 1 1 d . . . . .
H24A H 0.8025 0.7398 0.6244 0.172 Uiso 1 1 calc R U . . .
H24B H 0.8507 0.7451 0.6474 0.172 Uiso 1 1 calc R U . . .
H24C H 0.8059 0.7063 0.6938 0.172 Uiso 1 1 calc R U . . .
C25 C 0.6806(4) 0.6071(5) 0.4317(9) 0.069(3) Uani 0.673(6) 1 d D . P A 1
H25A H 0.6511 0.5812 0.4137 0.083 Uiso 0.673(6) 1 calc R U P A 1
H25B H 0.6760 0.6180 0.4890 0.083 Uiso 0.673(6) 1 calc R U P A 1
C26 C 0.6935(3) 0.6444(4) 0.3651(6) 0.078(2) Uani 0.673(6) 1 d D . P A 1
H26A H 0.6984 0.6343 0.3071 0.094 Uiso 0.673(6) 1 calc R U P A 1
H26B H 0.7223 0.6713 0.3833 0.094 Uiso 0.673(6) 1 calc R U P A 1
C27 C 0.6570(2) 0.6577(3) 0.3564(5) 0.074(2) Uani 0.673(6) 1 d D . P A 1
H27A H 0.6669 0.6817 0.3111 0.088 Uiso 0.673(6) 1 calc R U P A 1
H27B H 0.6290 0.6310 0.3345 0.088 Uiso 0.673(6) 1 calc R U P A 1
C28 C 0.6457(3) 0.6743(3) 0.4396(6) 0.096(3) Uani 0.673(6) 1 d D . P A 1
H28A H 0.6306 0.6492 0.4814 0.145 Uiso 0.673(6) 1 calc R U P A 1
H28B H 0.6256 0.6862 0.4254 0.145 Uiso 0.673(6) 1 calc R U P A 1
H28C H 0.6737 0.6983 0.4661 0.145 Uiso 0.673(6) 1 calc R U P A 1
C25' C 0.6752(10) 0.5996(12) 0.459(2) 0.069(3) Uani 0.327(6) 1 d D . P A 5
H25C H 0.6456 0.5718 0.4499 0.083 Uiso 0.327(6) 1 calc R U P A 5
H25D H 0.6760 0.6106 0.5196 0.083 Uiso 0.327(6) 1 calc R U P A 5
C26' C 0.6807(8) 0.6349(9) 0.3942(15) 0.078(2) Uani 0.327(6) 1 d D . P A 5
H26C H 0.6700 0.6212 0.3353 0.094 Uiso 0.327(6) 1 calc R U P A 5
H26D H 0.7129 0.6586 0.3895 0.094 Uiso 0.327(6) 1 calc R U P A 5
C27' C 0.6527(6) 0.6556(6) 0.4269(11) 0.074(2) Uani 0.327(6) 1 d D . P A 5
H27C H 0.6219 0.6310 0.4421 0.088 Uiso 0.327(6) 1 calc R U P A 5
H27D H 0.6667 0.6732 0.4811 0.088 Uiso 0.327(6) 1 calc R U P A 5
C28' C 0.6491(7) 0.6862(6) 0.3593(12) 0.096(3) Uani 0.327(6) 1 d D . P A 5
H28D H 0.6289 0.6967 0.3815 0.145 Uiso 0.327(6) 1 calc R U P A 5
H28E H 0.6369 0.6695 0.3042 0.145 Uiso 0.327(6) 1 calc R U P A 5
H28F H 0.6792 0.7123 0.3484 0.145 Uiso 0.327(6) 1 calc R U P A 5
C29 C 0.7189(8) 0.5677(12) 0.3630(15) 0.083(4) Uani 0.531(9) 1 d D U P A 1
H29A H 0.7341 0.5918 0.3184 0.100 Uiso 0.531(9) 1 calc R U P A 1
H29B H 0.7398 0.5563 0.3769 0.100 Uiso 0.531(9) 1 calc R U P A 1
C30 C 0.6771(8) 0.5293(8) 0.3207(11) 0.110(3) Uani 0.531(9) 1 d D U P A 1
H30A H 0.6515 0.5185 0.3624 0.132 Uiso 0.531(9) 1 calc R U P A 1
H30B H 0.6825 0.5039 0.3087 0.132 Uiso 0.531(9) 1 calc R U P A 1
C31 C 0.6646(5) 0.5436(6) 0.2348(10) 0.160(5) Uani 0.531(9) 1 d D U P A 1
H31A H 0.6504 0.5620 0.2493 0.192 Uiso 0.531(9) 1 calc R U P A 1
H31B H 0.6927 0.5632 0.2017 0.192 Uiso 0.531(9) 1 calc R U P A 1
C32 C 0.6334(6) 0.5058(8) 0.1767(13) 0.221(9) Uani 0.531(9) 1 d D U P A 1
H32A H 0.6491 0.4906 0.1532 0.331 Uiso 0.531(9) 1 calc R U P A 1
H32B H 0.6237 0.5177 0.1279 0.331 Uiso 0.531(9) 1 calc R U P A 1
H32C H 0.6069 0.4841 0.2106 0.331 Uiso 0.531(9) 1 calc R U P A 1
C29' C 0.7144(9) 0.5706(13) 0.3557(17) 0.083(4) Uani 0.469(9) 1 d D . P A 5
H29C H 0.7195 0.5935 0.3103 0.100 Uiso 0.469(9) 1 calc R U P A 5
H29D H 0.7402 0.5649 0.3533 0.100 Uiso 0.469(9) 1 calc R U P A 5
C30' C 0.6715(10) 0.5275(9) 0.3353(12) 0.110(3) Uani 0.469(9) 1 d D . P A 5
H30C H 0.6463 0.5340 0.3357 0.132 Uiso 0.469(9) 1 calc R U P A 5
H30D H 0.6658 0.5057 0.3835 0.132 Uiso 0.469(9) 1 calc R U P A 5
C31' C 0.6700(6) 0.5048(7) 0.2494(12) 0.160(5) Uani 0.469(9) 1 d D . P A 5
H31C H 0.6761 0.5271 0.2022 0.192 Uiso 0.469(9) 1 calc R U P A 5
H31D H 0.6958 0.4992 0.2497 0.192 Uiso 0.469(9) 1 calc R U P A 5
C32' C 0.6311(7) 0.4637(8) 0.2233(16) 0.221(9) Uani 0.469(9) 1 d D . P A 5
H32D H 0.6367 0.4544 0.1657 0.331 Uiso 0.469(9) 1 calc R U P A 5
H32E H 0.6249 0.4401 0.2669 0.331 Uiso 0.469(9) 1 calc R U P A 5
H32F H 0.6051 0.4683 0.2191 0.331 Uiso 0.469(9) 1 calc R U P A 5
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'
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_3
S2 Fe1 S3 87.98(6) .
S2 Fe1 S4 170.01(6) .
S3 Fe1 S4 88.86(6) .
S2 Fe1 S1 88.68(6) .
S3 Fe1 S1 150.88(6) .
S4 Fe1 S1 89.47(5) .
S2 Fe1 S4 95.75(5) 10_666
S3 Fe1 S4 104.46(5) 10_666
S4 Fe1 S4 94.21(5) 10_666
S1 Fe1 S4 104.66(5) 10_666
C1 S1 Fe1 104.40(19) .
C2 S2 Fe1 105.00(19) .
C3 S3 Fe1 106.30(19) .
C4 S4 Fe1 105.9(2) .
C4 S4 Fe1 101.92(15) 10_666
Fe1 S4 Fe1 85.78(5) 10_666
C2 C1 C5 118.8(5) .
C2 C1 S1 119.6(4) .
C5 C1 S1 121.6(5) .
C1 C2 C8 119.2(5) .
C1 C2 S2 119.3(4) .
C8 C2 S2 121.5(5) .
C4 C3 C9 118.8(6) .
C4 C3 S3 119.7(4) .
C9 C3 S3 121.4(5) .
C3 C4 C12 119.9(5) .
C3 C4 S4 119.1(4) .
C12 C4 S4 120.9(5) .
C6 C5 C1 120.7(6) .
C6 C5 H5 119.6 .
C1 C5 H5 119.6 .
C7 C6 C5 121.6(7) .
C7 C6 C13 113.4(10) .
C5 C6 C13 124.9(10) .
C7 C6 H6 119.2 .
C5 C6 H6 119.2 .
C6 C7 C8 117.9(6) .
C6 C7 C14 116.9(8) .
C8 C7 C14 125.2(9) .
C6 C7 H7 121.1 .
C8 C7 H7 121.1 .
C7 C8 C2 121.7(6) .
C7 C8 H8 119.1 .
C2 C8 H8 119.1 .
C10 C9 C3 121.7(6) .
C10 C9 H9 119.2 .
C3 C9 H9 119.2 .
C11 C10 C9 118.9(6) .
C11 C10 C15 114.1(8) .
C9 C10 C15 126.9(9) .
C11 C10 H10 120.5 .
C9 C10 H10 120.5 .
C10 C11 C12 121.4(7) .
C10 C11 C16 112.8(10) .
C12 C11 C16 125.4(10) .
C10 C11 H11 119.3 .
C12 C11 H11 119.3 .
C4 C12 C11 119.2(6) .
C4 C12 H12 120.4 .
C11 C12 H12 120.4 .
C6 C13 H13A 109.5 .
C6 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C6 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C7 C14 H14A 109.5 .
C7 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C7 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C10 C15 H15A 109.5 .
C10 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C10 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C11 C16 H16A 109.5 .
C11 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C11 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C25' N1 C17' 95.2(8) .
C25' N1 C21 113.6(17) .
C17 N1 C21 111.1(4) .
C17' N1 C21 111.1(4) .
C17 N1 C25 112.6(4) .
C21 N1 C25 108.5(7) .
C17 N1 C29 107.3(16) .
C21 N1 C29 105.6(9) .
C25 N1 C29 111.5(15) .
C25' N1 C29' 115(2) .
C17' N1 C29' 113.2(18) .
C21 N1 C29' 108.6(11) .
C18 C17 N1 110.5(11) .
C18 C17 H17A 109.6 .
N1 C17 H17A 109.6 .
C18 C17 H17B 109.6 .
N1 C17 H17B 109.6 .
H17A C17 H17B 108.1 .
C19 C18 C17 116.8(18) .
C19 C18 H18A 108.1 .
C17 C18 H18A 108.1 .
C19 C18 H18B 108.1 .
C17 C18 H18B 108.1 .
H18A C18 H18B 107.3 .
C18 C19 C20 119.5(19) .
C18 C19 H19A 107.4 .
C20 C19 H19A 107.4 .
C18 C19 H19B 107.4 .
C20 C19 H19B 107.4 .
H19A C19 H19B 107.0 .
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 .
C18' C17' N1 120.5(8) .
C18' C17' H17C 107.2 .
N1 C17' H17C 107.2 .
C18' C17' H17D 107.2 .
N1 C17' H17D 107.2 .
H17C C17' H17D 106.8 .
C19' C18' C17' 111.7(11) .
C19' C18' H18C 109.3 .
C17' C18' H18C 109.3 .
C19' C18' H18D 109.3 .
C17' C18' H18D 109.3 .
H18C C18' H18D 107.9 .
C20' C19' C18' 117.8(13) .
C20' C19' H19C 107.8 .
C18' C19' H19C 107.8 .
C20' C19' H19D 107.8 .
C18' C19' H19D 107.8 .
H19C C19' H19D 107.2 .
C19' C20' H20D 109.5 .
C19' C20' H20E 109.5 .
H20D C20' H20E 109.5 .
C19' C20' H20F 109.5 .
H20D C20' H20F 109.5 .
H20E C20' H20F 109.5 .
C22 C21 N1 116.2(4) .
C22 C21 H21A 108.2 .
N1 C21 H21A 108.2 .
C22 C21 H21B 108.2 .
N1 C21 H21B 108.2 .
H21A C21 H21B 107.4 .
C21 C22 C23 110.2(4) .
C21 C22 H22A 109.6 .
C23 C22 H22A 109.6 .
C21 C22 H22B 109.6 .
C23 C22 H22B 109.6 .
H22A C22 H22B 108.1 .
C22 C23 C24 113.3(5) .
C22 C23 H23A 108.9 .
C24 C23 H23A 108.9 .
C22 C23 H23B 108.9 .
C24 C23 H23B 108.9 .
H23A C23 H23B 107.7 .
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 118.1(6) .
C26 C25 H25A 107.8 .
N1 C25 H25A 107.8 .
C26 C25 H25B 107.8 .
N1 C25 H25B 107.8 .
H25A C25 H25B 107.1 .
C25 C26 C27 111.8(6) .
C25 C26 H26A 109.3 .
C27 C26 H26A 109.3 .
C25 C26 H26B 109.3 .
C27 C26 H26B 109.3 .
H26A C26 H26B 107.9 .
C28 C27 C26 115.8(7) .
C28 C27 H27A 108.3 .
C26 C27 H27A 108.3 .
C28 C27 H27B 108.3 .
C26 C27 H27B 108.3 .
H27A C27 H27B 107.4 .
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 .
C26' C25' N1 109.2(14) .
C26' C25' H25C 109.8 .
N1 C25' H25C 109.8 .
C26' C25' H25D 109.8 .
N1 C25' H25D 109.8 .
H25C C25' H25D 108.3 .
C25' C26' C27' 107.7(14) .
C25' C26' H26C 110.2 .
C27' C26' H26C 110.2 .
C25' C26' H26D 110.2 .
C27' C26' H26D 110.2 .
H26C C26' H26D 108.5 .
C28' C27' C26' 112.6(15) .
C28' C27' H27C 109.1 .
C26' C27' H27C 109.1 .
C28' C27' H27D 109.1 .
C26' C27' H27D 109.1 .
H27C C27' H27D 107.8 .
C27' C28' H28D 109.5 .
C27' C28' H28E 109.5 .
H28D C28' H28E 109.5 .
C27' C28' H28F 109.5 .
H28D C28' H28F 109.5 .
H28E C28' H28F 109.5 .
C30 C29 N1 118.4(14) .
C30 C29 H29A 107.7 .
N1 C29 H29A 107.7 .
C30 C29 H29B 107.7 .
N1 C29 H29B 107.7 .
H29A C29 H29B 107.1 .
C29 C30 C31 112.4(17) .
C29 C30 H30A 109.1 .
C31 C30 H30A 109.1 .
C29 C30 H30B 109.1 .
C31 C30 H30B 109.1 .
H30A C30 H30B 107.9 .
C32 C31 C30 115.1(14) .
C32 C31 H31A 108.5 .
C30 C31 H31A 108.5 .
C32 C31 H31B 108.5 .
C30 C31 H31B 108.5 .
H31A C31 H31B 107.5 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C30' C29' N1 112.3(16) .
C30' C29' H29C 109.2 .
N1 C29' H29C 109.2 .
C30' C29' H29D 109.2 .
N1 C29' H29D 109.2 .
H29C C29' H29D 107.9 .
C29' C30' C31' 116.7(16) .
C29' C30' H30C 108.1 .
C31' C30' H30C 108.1 .
C29' C30' H30D 108.1 .
C31' C30' H30D 108.1 .
H30C C30' H30D 107.3 .
C32' C31' C30' 121.7(16) .
C32' C31' H31C 106.9 .
C30' C31' H31C 106.9 .
C32' C31' H31D 106.9 .
C30' C31' H31D 106.9 .
H31C C31' H31D 106.7 .
C31' C32' H32D 109.5 .
C31' C32' H32E 109.5 .
H32D C32' H32E 109.5 .
C31' C32' H32F 109.5 .
H32D C32' H32F 109.5 .
H32E C32' H32F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 S2 2.2155(16) .
Fe1 S3 2.2241(15) .
Fe1 S4 2.2312(15) .
Fe1 S1 2.2315(14) .
Fe1 S4 2.4813(13) 10_666
S1 C1 1.753(6) .
S2 C2 1.746(6) .
S3 C3 1.760(6) .
S4 C4 1.775(5) .
S4 Fe1 2.4812(13) 10_666
C1 C2 1.389(7) .
C1 C5 1.401(7) .
C2 C8 1.403(7) .
C3 C4 1.382(7) .
C3 C9 1.405(7) .
C4 C12 1.398(7) .
C5 C6 1.380(9) .
C5 H5 0.9500 .
C6 C7 1.372(9) .
C6 C13 1.472(9) .
C6 H6 0.9500 .
C7 C8 1.397(8) .
C7 C14 1.497(8) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.377(9) .
C9 H9 0.9500 .
C10 C11 1.360(9) .
C10 C15 1.495(8) .
C10 H10 0.9500 .
C11 C12 1.403(8) .
C11 C16 1.460(9) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
N1 C25' 1.517(10) .
N1 C17 1.518(6) .
N1 C17' 1.518(6) .
N1 C21 1.525(6) .
N1 C25 1.525(7) .
N1 C29 1.526(8) .
N1 C29' 1.527(9) .
C17 C18 1.494(15) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.464(16) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.487(18) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C17' C18' 1.486(12) .
C17' H17C 0.9900 .
C17' H17D 0.9900 .
C18' C19' 1.468(12) .
C18' H18C 0.9900 .
C18' H18D 0.9900 .
C19' C20' 1.468(15) .
C19' H19C 0.9900 .
C19' H19D 0.9900 .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21 C22 1.496(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.516(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.519(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.508(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.529(10) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.511(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C25' C26' 1.491(16) .
C25' H25C 0.9900 .
C25' H25D 0.9900 .
C26' C27' 1.525(17) .
C26' H26C 0.9900 .
C26' H26D 0.9900 .
C27' C28' 1.512(15) .
C27' H27C 0.9900 .
C27' H27D 0.9900 .
C28' H28D 0.9800 .
C28' H28E 0.9800 .
C28' H28F 0.9800 .
C29 C30 1.513(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.526(10) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.483(9) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C29' C30' 1.501(14) .
C29' H29C 0.9900 .
C29' H29D 0.9900 .
C30' C31' 1.503(18) .
C30' H30C 0.9900 .
C30' H30D 0.9900 .
C31' C32' 1.421(15) .
C31' H31C 0.9900 .
C31' H31D 0.9900 .
C32' H32D 0.9800 .
C32' H32E 0.9800 .
C32' H32F 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 C2 10.7(3) .
Fe1 S1 C1 C5 -168.55(19) .
C5 C1 C2 C8 0.5(2) .
S1 C1 C2 C8 -178.8(3) .
C5 C1 C2 S2 -178.9(3) .
S1 C1 C2 S2 1.9(3) .
Fe1 S2 C2 C1 -13.5(3) .
Fe1 S2 C2 C8 167.2(3) .
Fe1 S3 C3 C4 1.2(4) .
Fe1 S3 C3 C9 -179.0(4) .
C9 C3 C4 C12 1.5(7) .
S3 C3 C4 C12 -178.6(4) .
C9 C3 C4 S4 -178.2(4) .
S3 C3 C4 S4 1.6(6) .
Fe1 S4 C4 C3 -3.5(4) .
Fe1 S4 C4 C3 -92.5(4) 10_666
Fe1 S4 C4 C12 176.7(4) .
Fe1 S4 C4 C12 87.7(4) 10_666
C2 C1 C5 C6 0.0(3) .
S1 C1 C5 C6 179.3(4) .
C1 C5 C6 C7 -0.8(6) .
C1 C5 C6 C13 -179.3(4) .
C5 C6 C7 C8 1.1(9) .
C13 C6 C7 C8 179.7(6) .
C5 C6 C7 C14 178.8(5) .
C6 C7 C8 C2 -0.6(9) .
C14 C7 C8 C2 -178.1(6) .
C1 C2 C8 C7 -0.2(6) .
S2 C2 C8 C7 179.1(5) .
C4 C3 C9 C10 -2.0(8) .
S3 C3 C9 C10 178.2(5) .
C3 C9 C10 C11 0.7(9) .
C3 C9 C10 C15 -177.2(7) .
C9 C10 C11 C12 1.0(9) .
C15 C10 C11 C12 179.2(6) .
C9 C10 C11 C16 -172.0(8) .
C3 C4 C12 C11 0.0(7) .
S4 C4 C12 C11 179.8(4) .
C10 C11 C12 C4 -1.3(8) .
C16 C11 C12 C4 170.7(9) .
C21 N1 C17 C18 -64(3) .
C25 N1 C17 C18 174(3) .
C29 N1 C17 C18 51(3) .
N1 C17 C18 C19 -172(3) .
C17 C18 C19 C20 -180(3) .
C25' N1 C17' C18' -174(2) .
C21 N1 C17' C18' -55.8(17) .
C29' N1 C17' C18' 67(2) .
N1 C17' C18' C19' 172.8(14) .
C17' C18' C19' C20' 178(2) .
C25' N1 C21 C22 41.3(12) .
C17 N1 C21 C22 -64.7(6) .
C17' N1 C21 C22 -64.7(6) .
C25 N1 C21 C22 59.6(7) .
C29 N1 C21 C22 179.2(17) .
C29' N1 C21 C22 170(2) .
N1 C21 C22 C23 172.0(4) .
C21 C22 C23 C24 174.3(5) .
C17 N1 C25 C26 176.4(11) .
C21 N1 C25 C26 52.9(15) .
C29 N1 C25 C26 -63(2) .
N1 C25 C26 C27 178.6(11) .
C25 C26 C27 C28 59.4(14) .
C17' N1 C25' C26' -180(3) .
C21 N1 C25' C26' 64(3) .
C29' N1 C25' C26' -61(4) .
N1 C25' C26' C27' -162(2) .
C25' C26' C27' C28' -170(3) .
C17 N1 C29 C30 67(3) .
C21 N1 C29 C30 -174(2) .
C25 N1 C29 C30 -57(3) .
N1 C29 C30 C31 108(3) .
C29 C30 C31 C32 162.3(17) .
C25' N1 C29' C30' -59(4) .
C17' N1 C29' C30' 49(3) .
C21 N1 C29' C30' 173(3) .
N1 C29' C30' C31' -177(3) .
C29' C30' C31' C32' 180(3) .
