#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014960.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_7014960
loop_
_publ_author_name
'Liu, Yu-Chiao'
'Tu, Ling-Kuang'
'Yen, Tao-Hung'
'Lee, Gene-Hsiang'
'Chiang, Ming-Hsi'
_publ_section_title
;
 Influences on the rotated structure of diiron dithiolate complexes:
 electronic asymmetry vs. secondary coordination sphere interaction
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2528
_journal_paper_doi               10.1039/c0dt01332c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C70 H68 Fe4 O8 P4 S4'
_chemical_formula_weight         1512.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                110.0752(6)
_cell_angle_beta                 96.6827(6)
_cell_angle_gamma                106.1587(6)
_cell_formula_units_Z            2
_cell_length_a                   10.63200(10)
_cell_length_b                   17.8511(2)
_cell_length_c                   20.8444(2)
_cell_measurement_reflns_used    42631
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      1.07
_cell_volume                     3469.12(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42631
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular-block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         15859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+1.5216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                12399
_reflns_number_total             15859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01332C.TXT
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3469.11(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014960
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.12310(3) 0.278070(18) 0.754736(15) 0.02392(7) Uani 1 1 d . . .
Fe2 Fe 0.06294(3) 0.220609(19) 0.847865(15) 0.02938(8) Uani 1 1 d . . .
Fe3 Fe -0.09078(3) -0.255850(18) 0.749149(15) 0.02287(7) Uani 1 1 d . . .
Fe4 Fe -0.09601(3) -0.212169(19) 0.645097(15) 0.02691(7) Uani 1 1 d . . .
S1 S 0.26056(6) 0.23466(3) 0.81411(3) 0.02829(12) Uani 1 1 d . . .
S2 S 0.09603(5) -0.19487(3) 0.71746(3) 0.02517(11) Uani 1 1 d . . .
S3 S -0.01465(5) 0.14635(3) 0.72952(3) 0.02493(11) Uani 1 1 d . . .
S4 S -0.12982(5) -0.13775(3) 0.75065(3) 0.02574(11) Uani 1 1 d . . .
P1 P 0.16768(6) 0.26464(3) 0.65234(3) 0.02701(12) Uani 1 1 d . . .
P2 P 0.26157(6) 0.41009(3) 0.79391(3) 0.02776(12) Uani 1 1 d . . .
P3 P -0.05113(5) -0.24152(3) 0.85865(3) 0.02432(11) Uani 1 1 d . . .
P4 P -0.05115(5) -0.37759(3) 0.72089(3) 0.02441(11) Uani 1 1 d . . .
C1 C -0.0105(2) 0.31386(13) 0.74209(11) 0.0297(5) Uani 1 1 d . . .
C2 C -0.0865(3) 0.24493(16) 0.85677(12) 0.0419(6) Uani 1 1 d . . .
C3 C 0.1516(3) 0.30682(15) 0.92909(13) 0.0425(6) Uani 1 1 d . . .
C4 C 0.0390(2) 0.12984(14) 0.87157(11) 0.0315(5) Uani 1 1 d . . .
C5 C -0.2578(2) -0.31138(13) 0.74208(11) 0.0282(5) Uani 1 1 d . . .
C6 C -0.0627(3) -0.29250(15) 0.57732(12) 0.0374(5) Uani 1 1 d . . .
C7 C -0.2701(3) -0.26430(15) 0.60734(12) 0.0375(5) Uani 1 1 d . . .
C8 C -0.0519(2) -0.12331(14) 0.61902(11) 0.0302(5) Uani 1 1 d . . .
C9 C 0.2685(2) 0.12869(13) 0.76713(11) 0.0300(5) Uani 1 1 d . . .
H9A H 0.1769 0.0859 0.7513 0.036 Uiso 1 1 calc R . .
H9B H 0.3042 0.1273 0.7251 0.036 Uiso 1 1 calc R . .
C10 C 0.3588(2) 0.10716(13) 0.81482(13) 0.0344(5) Uani 1 1 d . . .
H10A H 0.3102 0.0924 0.8489 0.041 Uiso 1 1 calc R . .
H10B H 0.4400 0.1578 0.8417 0.041 Uiso 1 1 calc R . .
C11 C 0.4023(2) 0.03332(14) 0.77412(15) 0.0417(6) Uani 1 1 d . . .
H11A H 0.4578 0.0211 0.8082 0.050 Uiso 1 1 calc R . .
H11B H 0.4601 0.0512 0.7444 0.050 Uiso 1 1 calc R . .
C12 C 0.2869(2) -0.04856(13) 0.72737(12) 0.0322(5) Uani 1 1 d . . .
H12A H 0.2365 -0.0383 0.6901 0.039 Uiso 1 1 calc R . .
H12B H 0.3251 -0.0927 0.7043 0.039 Uiso 1 1 calc R . .
C13 C 0.1899(2) -0.08138(13) 0.76748(11) 0.0284(5) Uani 1 1 d . . .
H13A H 0.1262 -0.0497 0.7751 0.034 Uiso 1 1 calc R . .
H13B H 0.2406 -0.0725 0.8140 0.034 Uiso 1 1 calc R . .
C14 C -0.1924(2) 0.12729(13) 0.69559(12) 0.0299(5) Uani 1 1 d . . .
H14A H -0.2269 0.1619 0.7327 0.036 Uiso 1 1 calc R . .
H14B H -0.2014 0.1447 0.6555 0.036 Uiso 1 1 calc R . .
C15 C -0.2754(2) 0.03385(14) 0.67176(12) 0.0324(5) Uani 1 1 d . . .
H15A H -0.2474 0.0007 0.6307 0.039 Uiso 1 1 calc R . .
H15B H -0.3713 0.0262 0.6561 0.039 Uiso 1 1 calc R . .
C16 C -0.2627(2) -0.00236(14) 0.72778(12) 0.0315(5) Uani 1 1 d . . .
H16A H -0.1668 0.0054 0.7439 0.038 Uiso 1 1 calc R . .
H16B H -0.2923 0.0297 0.7686 0.038 Uiso 1 1 calc R . .
C17 C -0.3458(2) -0.09604(14) 0.70118(13) 0.0361(5) Uani 1 1 d . . .
H17A H -0.3375 -0.1249 0.6528 0.043 Uiso 1 1 calc R . .
H17B H -0.4417 -0.1018 0.6989 0.043 Uiso 1 1 calc R . .
C18 C -0.3049(2) -0.14148(15) 0.74648(13) 0.0351(5) Uani 1 1 d . . .
H18A H -0.3654 -0.2014 0.7265 0.042 Uiso 1 1 calc R . .
H18B H -0.3158 -0.1143 0.7946 0.042 Uiso 1 1 calc R . .
C19 C 0.2329(3) 0.37110(14) 0.64886(12) 0.0374(5) Uani 1 1 d . . .
H19A H 0.3214 0.3787 0.6364 0.045 Uiso 1 1 calc R . .
H19B H 0.1703 0.3743 0.6116 0.045 Uiso 1 1 calc R . .
C20 C 0.2485(3) 0.44243(14) 0.71884(12) 0.0377(5) Uani 1 1 d . . .
H20A H 0.1701 0.4617 0.7161 0.045 Uiso 1 1 calc R . .
H20B H 0.3303 0.4910 0.7271 0.045 Uiso 1 1 calc R . .
C21 C 0.2968(2) 0.22018(13) 0.62193(12) 0.0320(5) Uani 1 1 d . . .
C22 C 0.4075(2) 0.23043(14) 0.67056(13) 0.0361(5) Uani 1 1 d . . .
H22 H 0.4138 0.2585 0.7193 0.043 Uiso 1 1 calc R . .
C23 C 0.5096(3) 0.20038(16) 0.64927(15) 0.0473(6) Uani 1 1 d . . .
H23 H 0.5846 0.2079 0.6834 0.057 Uiso 1 1 calc R . .
C24 C 0.5020(3) 0.16003(17) 0.57923(17) 0.0528(7) Uani 1 1 d . . .
H24 H 0.5705 0.1382 0.5648 0.063 Uiso 1 1 calc R . .
C25 C 0.3955(3) 0.15112(16) 0.52990(15) 0.0542(8) Uani 1 1 d . . .
H25 H 0.3919 0.1244 0.4814 0.065 Uiso 1 1 calc R . .
C26 C 0.2918(3) 0.18116(16) 0.55049(13) 0.0443(6) Uani 1 1 d . . .
H26 H 0.2185 0.1750 0.5161 0.053 Uiso 1 1 calc R . .
C27 C 0.0183(2) 0.20077(14) 0.58058(11) 0.0309(5) Uani 1 1 d . . .
C28 C -0.0241(2) 0.11213(14) 0.55859(12) 0.0354(5) Uani 1 1 d . . .
H28 H 0.0301 0.0869 0.5775 0.043 Uiso 1 1 calc R . .
C29 C -0.1442(3) 0.06136(17) 0.50961(13) 0.0456(6) Uani 1 1 d . . .
H29 H -0.1722 0.0015 0.4953 0.055 Uiso 1 1 calc R . .
C30 C -0.2233(3) 0.0969(2) 0.48142(14) 0.0535(7) Uani 1 1 d . . .
H30 H -0.3048 0.0614 0.4471 0.064 Uiso 1 1 calc R . .
C31 C -0.1847(3) 0.1838(2) 0.50289(14) 0.0509(7) Uani 1 1 d . . .
H31 H -0.2398 0.2083 0.4838 0.061 Uiso 1 1 calc R . .
C32 C -0.0642(2) 0.23559(17) 0.55283(12) 0.0403(6) Uani 1 1 d . . .
H32 H -0.0384 0.2955 0.5680 0.048 Uiso 1 1 calc R . .
C33 C 0.2340(2) 0.49804(13) 0.86201(11) 0.0310(5) Uani 1 1 d . . .
C34 C 0.3234(2) 0.58080(14) 0.88291(13) 0.0392(6) Uani 1 1 d . . .
H34 H 0.3980 0.5912 0.8622 0.047 Uiso 1 1 calc R . .
C35 C 0.3033(3) 0.64796(15) 0.93393(13) 0.0441(6) Uani 1 1 d . . .
H35 H 0.3639 0.7041 0.9478 0.053 Uiso 1 1 calc R . .
C36 C 0.1956(3) 0.63327(16) 0.96442(12) 0.0433(6) Uani 1 1 d . . .
H36 H 0.1828 0.6793 0.9996 0.052 Uiso 1 1 calc R . .
C37 C 0.1069(3) 0.55238(15) 0.94414(12) 0.0396(6) Uani 1 1 d . . .
H37 H 0.0324 0.5425 0.9650 0.048 Uiso 1 1 calc R . .
C38 C 0.1262(2) 0.48422(14) 0.89241(11) 0.0348(5) Uani 1 1 d . . .
H38 H 0.0646 0.4283 0.8784 0.042 Uiso 1 1 calc R . .
C39 C 0.4397(2) 0.43049(13) 0.82617(11) 0.0300(5) Uani 1 1 d . . .
C40 C 0.5320(3) 0.43340(16) 0.78453(14) 0.0456(6) Uani 1 1 d . . .
H40 H 0.5067 0.4334 0.7393 0.055 Uiso 1 1 calc R . .
C41 C 0.6615(3) 0.43634(18) 0.80861(17) 0.0584(8) Uani 1 1 d . . .
H41 H 0.7235 0.4369 0.7793 0.070 Uiso 1 1 calc R . .
C42 C 0.7005(3) 0.43850(17) 0.87449(17) 0.0565(8) Uani 1 1 d . . .
H42 H 0.7890 0.4400 0.8905 0.068 Uiso 1 1 calc R . .
C43 C 0.6109(3) 0.43842(16) 0.91779(15) 0.0471(6) Uani 1 1 d . . .
H43 H 0.6385 0.4415 0.9639 0.057 Uiso 1 1 calc R . .
C44 C 0.4811(2) 0.43381(14) 0.89336(13) 0.0364(5) Uani 1 1 d . . .
H44 H 0.4194 0.4329 0.9228 0.044 Uiso 1 1 calc R . .
C45 C -0.0953(2) -0.35040(13) 0.85518(11) 0.0291(5) Uani 1 1 d . . .
H45A H -0.0650 -0.3495 0.9023 0.035 Uiso 1 1 calc R . .
H45B H -0.1941 -0.3797 0.8391 0.035 Uiso 1 1 calc R . .
C46 C -0.0236(2) -0.39618(13) 0.80297(11) 0.0283(5) Uani 1 1 d . . .
H46A H -0.0588 -0.4578 0.7919 0.034 Uiso 1 1 calc R . .
H46B H 0.0742 -0.3750 0.8245 0.034 Uiso 1 1 calc R . .
C47 C -0.1519(2) -0.19174(14) 0.91270(11) 0.0284(5) Uani 1 1 d . . .
C48 C -0.1269(2) -0.10569(14) 0.92855(12) 0.0347(5) Uani 1 1 d . . .
H48 H -0.0612 -0.0762 0.9104 0.042 Uiso 1 1 calc R . .
C49 C -0.1971(3) -0.06293(17) 0.97051(13) 0.0427(6) Uani 1 1 d . . .
H49 H -0.1798 -0.0044 0.9807 0.051 Uiso 1 1 calc R . .
C50 C -0.2909(3) -0.10460(19) 0.99732(14) 0.0483(7) Uani 1 1 d . . .
H50 H -0.3376 -0.0747 1.0268 0.058 Uiso 1 1 calc R . .
C51 C -0.3184(2) -0.19027(19) 0.98165(14) 0.0492(7) Uani 1 1 d . . .
H51 H -0.3843 -0.2191 1.0001 0.059 Uiso 1 1 calc R . .
C52 C -0.2497(2) -0.23401(16) 0.93897(12) 0.0378(5) Uani 1 1 d . . .
H52 H -0.2696 -0.2930 0.9277 0.045 Uiso 1 1 calc R . .
C53 C 0.1154(2) -0.18925(12) 0.92054(11) 0.0252(4) Uani 1 1 d . . .
C54 C 0.1261(2) -0.17362(13) 0.99139(11) 0.0308(5) Uani 1 1 d . . .
H54 H 0.0473 -0.1906 1.0076 0.037 Uiso 1 1 calc R . .
C55 C 0.2507(2) -0.13356(14) 1.03871(12) 0.0351(5) Uani 1 1 d . . .
H55 H 0.2568 -0.1231 1.0870 0.042 Uiso 1 1 calc R . .
C56 C 0.3651(2) -0.10900(15) 1.01570(12) 0.0377(5) Uani 1 1 d . . .
H56 H 0.4502 -0.0808 1.0483 0.045 Uiso 1 1 calc R . .
C57 C 0.3568(2) -0.12519(15) 0.94535(12) 0.0354(5) Uani 1 1 d . . .
H57 H 0.4363 -0.1089 0.9295 0.042 Uiso 1 1 calc R . .
C58 C 0.2323(2) -0.16528(13) 0.89776(11) 0.0290(5) Uani 1 1 d . . .
H58 H 0.2270 -0.1764 0.8494 0.035 Uiso 1 1 calc R . .
C59 C -0.1849(2) -0.47496(13) 0.65889(11) 0.0266(4) Uani 1 1 d . . .
C60 C -0.1826(2) -0.55374(13) 0.65587(12) 0.0328(5) Uani 1 1 d . . .
H60 H -0.1114 -0.5565 0.6860 0.039 Uiso 1 1 calc R . .
C61 C -0.2822(2) -0.62769(14) 0.60982(13) 0.0404(6) Uani 1 1 d . . .
H61 H -0.2803 -0.6809 0.6090 0.049 Uiso 1 1 calc R . .
C62 C -0.3845(3) -0.62420(15) 0.56488(14) 0.0453(6) Uani 1 1 d . . .
H62 H -0.4533 -0.6751 0.5332 0.054 Uiso 1 1 calc R . .
C63 C -0.3869(3) -0.54704(15) 0.56595(14) 0.0463(6) Uani 1 1 d . . .
H63 H -0.4569 -0.5448 0.5347 0.056 Uiso 1 1 calc R . .
C64 C -0.2874(2) -0.47279(14) 0.61258(12) 0.0356(5) Uani 1 1 d . . .
H64 H -0.2894 -0.4198 0.6129 0.043 Uiso 1 1 calc R . .
C65 C 0.0967(2) -0.38961(13) 0.68722(12) 0.0295(5) Uani 1 1 d . . .
C66 C 0.0863(3) -0.43826(15) 0.61730(13) 0.0391(6) Uani 1 1 d . . .
H66 H -0.0002 -0.4697 0.5863 0.047 Uiso 1 1 calc R . .
C67 C 0.2009(3) -0.44133(18) 0.59222(15) 0.0509(7) Uani 1 1 d . . .
H67 H 0.1926 -0.4754 0.5445 0.061 Uiso 1 1 calc R . .
C68 C 0.3269(3) -0.39490(18) 0.63656(17) 0.0526(7) Uani 1 1 d . . .
H68 H 0.4054 -0.3961 0.6193 0.063 Uiso 1 1 calc R . .
C69 C 0.3381(2) -0.34685(16) 0.70590(16) 0.0468(7) Uani 1 1 d . . .
H69 H 0.4247 -0.3155 0.7367 0.056 Uiso 1 1 calc R . .
C70 C 0.2246(2) -0.34390(14) 0.73096(13) 0.0363(5) Uani 1 1 d . . .
H70 H 0.2339 -0.3101 0.7789 0.044 Uiso 1 1 calc R . .
O1 O -0.10225(17) 0.33555(10) 0.73425(9) 0.0423(4) Uani 1 1 d . . .
O2 O -0.1822(2) 0.26191(14) 0.86292(10) 0.0638(6) Uani 1 1 d . . .
O3 O 0.2069(2) 0.36276(12) 0.98152(10) 0.0663(6) Uani 1 1 d . . .
O4 O 0.02172(18) 0.07185(10) 0.88533(8) 0.0413(4) Uani 1 1 d . . .
O5 O -0.36804(16) -0.34792(10) 0.74002(9) 0.0427(4) Uani 1 1 d . . .
O6 O -0.0460(2) -0.34568(11) 0.53340(9) 0.0556(5) Uani 1 1 d . . .
O7 O -0.38365(18) -0.30009(12) 0.58297(10) 0.0532(5) Uani 1 1 d . . .
O8 O -0.02935(17) -0.06550(10) 0.60464(8) 0.0403(4) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 P1 95.04(7) . . ?
C1 Fe1 P2 88.75(7) . . ?
P1 Fe1 P2 86.53(2) . . ?
C1 Fe1 S3 92.68(7) . . ?
P1 Fe1 S3 100.56(2) . . ?
P2 Fe1 S3 172.61(2) . . ?
C1 Fe1 S1 154.35(7) . . ?
P1 Fe1 S1 110.48(2) . . ?
P2 Fe1 S1 95.06(2) . . ?
S3 Fe1 S1 80.56(2) . . ?
C1 Fe1 Fe2 99.94(7) . . ?
P1 Fe1 Fe2 152.75(2) . . ?
P2 Fe1 Fe2 116.25(2) . . ?
S3 Fe1 Fe2 56.355(16) . . ?
S1 Fe1 Fe2 55.760(17) . . ?
C2 Fe2 C3 90.13(12) . . ?
C2 Fe2 C4 103.82(11) . . ?
C3 Fe2 C4 102.31(10) . . ?
C2 Fe2 S1 153.19(8) . . ?
C3 Fe2 S1 88.58(9) . . ?
C4 Fe2 S1 102.62(7) . . ?
C2 Fe2 S3 92.77(8) . . ?
C3 Fe2 S3 159.24(8) . . ?
C4 Fe2 S3 96.95(7) . . ?
S1 Fe2 S3 79.64(2) . . ?
C2 Fe2 Fe1 98.94(7) . . ?
C3 Fe2 Fe1 104.44(8) . . ?
C4 Fe2 Fe1 144.57(7) . . ?
S1 Fe2 Fe1 55.695(16) . . ?
S3 Fe2 Fe1 54.801(16) . . ?
C5 Fe3 P3 87.39(7) . . ?
C5 Fe3 P4 88.36(7) . . ?
P3 Fe3 P4 87.95(2) . . ?
C5 Fe3 S4 94.60(7) . . ?
P3 Fe3 S4 105.68(2) . . ?
P4 Fe3 S4 166.15(2) . . ?
C5 Fe3 S2 159.45(7) . . ?
P3 Fe3 S2 113.16(2) . . ?
P4 Fe3 S2 91.93(2) . . ?
S4 Fe3 S2 80.57(2) . . ?
C5 Fe3 Fe4 104.85(7) . . ?
P3 Fe3 Fe4 158.29(2) . . ?
P4 Fe3 Fe4 109.892(19) . . ?
S4 Fe3 Fe4 56.271(16) . . ?
S2 Fe3 Fe4 55.896(16) . . ?
C7 Fe4 C6 89.38(11) . . ?
C7 Fe4 C8 104.48(10) . . ?
C6 Fe4 C8 102.68(10) . . ?
C7 Fe4 S2 150.62(7) . . ?
C6 Fe4 S2 88.60(8) . . ?
C8 Fe4 S2 104.55(7) . . ?
C7 Fe4 S4 92.99(8) . . ?
C6 Fe4 S4 160.88(7) . . ?
C8 Fe4 S4 95.09(7) . . ?
S2 Fe4 S4 80.07(2) . . ?
C7 Fe4 Fe3 96.62(7) . . ?
C6 Fe4 Fe3 105.56(7) . . ?
C8 Fe4 Fe3 144.70(7) . . ?
S2 Fe4 Fe3 55.969(16) . . ?
S4 Fe4 Fe3 55.322(15) . . ?
C9 S1 Fe1 116.55(7) . . ?
C9 S1 Fe2 109.13(8) . . ?
Fe1 S1 Fe2 68.545(18) . . ?
C13 S2 Fe4 109.86(7) . . ?
C13 S2 Fe3 118.37(7) . . ?
Fe4 S2 Fe3 68.135(18) . . ?
C14 S3 Fe1 114.45(7) . . ?
C14 S3 Fe2 114.93(8) . . ?
Fe1 S3 Fe2 68.844(18) . . ?
C18 S4 Fe3 115.55(7) . . ?
C18 S4 Fe4 113.04(8) . . ?
Fe3 S4 Fe4 68.407(18) . . ?
C27 P1 C21 103.39(10) . . ?
C27 P1 C19 107.92(11) . . ?
C21 P1 C19 100.53(11) . . ?
C27 P1 Fe1 111.88(7) . . ?
C21 P1 Fe1 122.02(8) . . ?
C19 P1 Fe1 109.89(7) . . ?
C39 P2 C33 101.29(10) . . ?
C39 P2 C20 106.85(11) . . ?
C33 P2 C20 100.75(10) . . ?
C39 P2 Fe1 117.63(7) . . ?
C33 P2 Fe1 122.38(8) . . ?
C20 P2 Fe1 105.94(8) . . ?
C47 P3 C53 100.28(10) . . ?
C47 P3 C45 106.28(10) . . ?
C53 P3 C45 101.74(9) . . ?
C47 P3 Fe3 116.10(7) . . ?
C53 P3 Fe3 125.16(7) . . ?
C45 P3 Fe3 105.26(7) . . ?
C65 P4 C59 101.56(10) . . ?
C65 P4 C46 102.72(10) . . ?
C59 P4 C46 104.27(10) . . ?
C65 P4 Fe3 120.98(7) . . ?
C59 P4 Fe3 118.31(7) . . ?
C46 P4 Fe3 106.88(7) . . ?
O1 C1 Fe1 177.65(19) . . ?
O2 C2 Fe2 179.0(2) . . ?
O3 C3 Fe2 178.9(3) . . ?
O4 C4 Fe2 178.6(2) . . ?
O5 C5 Fe3 177.41(19) . . ?
O6 C6 Fe4 177.6(2) . . ?
O7 C7 Fe4 178.3(2) . . ?
O8 C8 Fe4 175.9(2) . . ?
C10 C9 S1 110.23(15) . . ?
C9 C10 C11 112.51(19) . . ?
C10 C11 C12 115.06(18) . . ?
C13 C12 C11 113.17(19) . . ?
C12 C13 S2 109.79(15) . . ?
C15 C14 S3 110.57(14) . . ?
C14 C15 C16 114.66(19) . . ?
C17 C16 C15 112.67(19) . . ?
C16 C17 C18 114.37(19) . . ?
C17 C18 S4 111.70(15) . . ?
C20 C19 P1 111.88(15) . . ?
C19 C20 P2 112.95(15) . . ?
C22 C21 C26 118.4(2) . . ?
C22 C21 P1 119.61(17) . . ?
C26 C21 P1 121.80(19) . . ?
C21 C22 C23 121.1(2) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 120.1(3) . . ?
C24 C25 C26 120.6(3) . . ?
C21 C26 C25 119.7(3) . . ?
C32 C27 C28 118.3(2) . . ?
C32 C27 P1 123.04(18) . . ?
C28 C27 P1 118.12(17) . . ?
C29 C28 C27 120.4(2) . . ?
C30 C29 C28 120.5(3) . . ?
C29 C30 C31 120.1(2) . . ?
C30 C31 C32 119.8(3) . . ?
C27 C32 C31 120.8(2) . . ?
C38 C33 C34 119.2(2) . . ?
C38 C33 P2 121.35(17) . . ?
C34 C33 P2 119.47(18) . . ?
C35 C34 C33 120.1(2) . . ?
C36 C35 C34 120.2(2) . . ?
C37 C36 C35 120.2(2) . . ?
C36 C37 C38 119.9(2) . . ?
C33 C38 C37 120.4(2) . . ?
C40 C39 C44 118.6(2) . . ?
C40 C39 P2 123.08(18) . . ?
C44 C39 P2 117.94(17) . . ?
C39 C40 C41 120.4(3) . . ?
C42 C41 C40 120.4(3) . . ?
C41 C42 C43 120.1(3) . . ?
C44 C43 C42 119.6(3) . . ?
C43 C44 C39 121.0(2) . . ?
C46 C45 P3 106.72(14) . . ?
C45 C46 P4 110.25(13) . . ?
C52 C47 C48 118.8(2) . . ?
C52 C47 P3 124.12(17) . . ?
C48 C47 P3 117.05(17) . . ?
C49 C48 C47 120.5(2) . . ?
C50 C49 C48 120.2(2) . . ?
C49 C50 C51 120.3(2) . . ?
C50 C51 C52 120.0(2) . . ?
C51 C52 C47 120.1(2) . . ?
C54 C53 C58 118.74(19) . . ?
C54 C53 P3 120.04(16) . . ?
C58 C53 P3 121.22(16) . . ?
C55 C54 C53 120.7(2) . . ?
C56 C55 C54 120.0(2) . . ?
C55 C56 C57 120.2(2) . . ?
C56 C57 C58 120.0(2) . . ?
C57 C58 C53 120.3(2) . . ?
C64 C59 C60 118.32(19) . . ?
C64 C59 P4 121.64(16) . . ?
C60 C59 P4 120.00(16) . . ?
C61 C60 C59 121.0(2) . . ?
C60 C61 C62 119.8(2) . . ?
C63 C62 C61 120.1(2) . . ?
C62 C63 C64 120.0(2) . . ?
C63 C64 C59 120.7(2) . . ?
C66 C65 C70 118.2(2) . . ?
C66 C65 P4 122.04(17) . . ?
C70 C65 P4 119.58(17) . . ?
C65 C66 C67 120.7(2) . . ?
C68 C67 C66 120.1(3) . . ?
C69 C68 C67 119.6(2) . . ?
C70 C69 C68 120.4(3) . . ?
C69 C70 C65 121.0(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.741(2) . ?
Fe1 P1 2.1875(6) . ?
Fe1 P2 2.2036(6) . ?
Fe1 S3 2.2374(6) . ?
Fe1 S1 2.2663(6) . ?
Fe1 Fe2 2.5535(4) . ?
Fe2 C2 1.773(3) . ?
Fe2 C3 1.777(3) . ?
Fe2 C4 1.812(2) . ?
Fe2 S1 2.2681(6) . ?
Fe2 S3 2.2794(6) . ?
Fe3 C5 1.737(2) . ?
Fe3 P3 2.1836(6) . ?
Fe3 P4 2.2216(6) . ?
Fe3 S4 2.2501(6) . ?
Fe3 S2 2.2718(6) . ?
Fe3 Fe4 2.5441(4) . ?
Fe4 C7 1.763(3) . ?
Fe4 C6 1.785(3) . ?
Fe4 C8 1.808(2) . ?
Fe4 S2 2.2698(6) . ?
Fe4 S4 2.2755(6) . ?
S1 C9 1.839(2) . ?
S2 C13 1.836(2) . ?
S3 C14 1.831(2) . ?
S4 C18 1.835(2) . ?
P1 C27 1.824(2) . ?
P1 C21 1.839(2) . ?
P1 C19 1.863(2) . ?
P2 C39 1.822(2) . ?
P2 C33 1.841(2) . ?
P2 C20 1.848(2) . ?
P3 C47 1.825(2) . ?
P3 C53 1.842(2) . ?
P3 C45 1.841(2) . ?
P4 C65 1.830(2) . ?
P4 C59 1.835(2) . ?
P4 C46 1.858(2) . ?
C1 O1 1.159(3) . ?
C2 O2 1.149(3) . ?
C3 O3 1.145(3) . ?
C4 O4 1.139(3) . ?
C5 O5 1.160(3) . ?
C6 O6 1.143(3) . ?
C7 O7 1.153(3) . ?
C8 O8 1.142(2) . ?
C9 C10 1.517(3) . ?
C10 C11 1.528(3) . ?
C11 C12 1.529(3) . ?
C12 C13 1.519(3) . ?
C14 C15 1.522(3) . ?
C15 C16 1.526(3) . ?
C16 C17 1.520(3) . ?
C17 C18 1.538(3) . ?
C19 C20 1.526(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.398(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.369(4) . ?
C24 C25 1.372(4) . ?
C25 C26 1.403(4) . ?
C27 C32 1.387(3) . ?
C27 C28 1.405(3) . ?
C28 C29 1.382(3) . ?
C29 C30 1.376(4) . ?
C30 C31 1.379(4) . ?
C31 C32 1.396(4) . ?
C33 C38 1.376(3) . ?
C33 C34 1.399(3) . ?
C34 C35 1.391(3) . ?
C35 C36 1.378(4) . ?
C36 C37 1.373(4) . ?
C37 C38 1.406(3) . ?
C39 C40 1.386(3) . ?
C39 C44 1.394(3) . ?
C40 C41 1.390(4) . ?
C41 C42 1.372(4) . ?
C42 C43 1.386(4) . ?
C43 C44 1.384(3) . ?
C45 C46 1.538(3) . ?
C47 C52 1.389(3) . ?
C47 C48 1.394(3) . ?
C48 C49 1.383(3) . ?
C49 C50 1.365(4) . ?
C50 C51 1.385(4) . ?
C51 C52 1.388(3) . ?
C53 C54 1.390(3) . ?
C53 C58 1.391(3) . ?
C54 C55 1.387(3) . ?
C55 C56 1.373(3) . ?
C56 C57 1.381(3) . ?
C57 C58 1.388(3) . ?
C59 C64 1.388(3) . ?
C59 C60 1.393(3) . ?
C60 C61 1.378(3) . ?
C61 C62 1.380(3) . ?
C62 C63 1.377(3) . ?
C63 C64 1.384(3) . ?
C65 C66 1.389(3) . ?
C65 C70 1.389(3) . ?
C66 C67 1.388(3) . ?
C67 C68 1.380(4) . ?
C68 C69 1.375(4) . ?
C69 C70 1.376(3) . ?
