#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317182.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_4317182
loop_
_publ_author_name
'Liang Deng'
'Amit Majumdar'
'Wayne Lo'
'R. H. Holm'
_publ_contact_author_address
;Departemnt of Chemistry and Chemical Biology
12 Oxford Street
Cambridge, MA 02138
United States of America
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_name        'Prof. Richard H. Holm'
_publ_section_title
;
 Stabilization of 3:1 Site-Differentiated Cubane-Type Clusters in the
 [Fe4S4]1+ Core Oxidation State by Tertiary Phosphine Ligation: Synthesis,
 Core Structural Diversity, and S= 1/2 Ground States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11118
_journal_page_last               11126
_journal_paper_doi               10.1021/ic101702b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C33 H67 Cl Fe4 P3 S5'
_chemical_formula_sum            'C33 H67 Cl Fe4 P3 S5'
_chemical_formula_weight         975.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.598(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.096(2)
_cell_length_b                   19.807(3)
_cell_length_c                   17.396(3)
_cell_measurement_reflns_used    15072
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.41
_cell_volume                     4484.1(12)
_computing_cell_refinement       'Bruker Saint v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX SMART (Bruker, 2009)'
_computing_data_reduction        'Bruker Saint v7.23A (Bruker, 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            79993
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.9056
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+4.3506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                6887
_reflns_number_total             8636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101702b_si_001_03.cif
_cod_data_source_block           '[Fe4S4(PPri3)3(SC6H4Cl)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4317182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46212(3) 0.49901(2) 0.23129(3) 0.01957(11) Uani 1 1 d . . .
Fe2 Fe 0.32374(3) 0.39990(2) 0.20337(3) 0.01928(11) Uani 1 1 d . . .
Fe3 Fe 0.30202(3) 0.51874(2) 0.27345(3) 0.01959(11) Uani 1 1 d . . .
Fe4 Fe 0.27750(3) 0.51220(2) 0.11438(3) 0.01884(10) Uani 1 1 d . . .
S1 S 0.62304(6) 0.53964(4) 0.26244(5) 0.02387(17) Uani 1 1 d . . .
S2 S 0.43013(6) 0.44183(4) 0.32865(5) 0.02160(17) Uani 1 1 d . . .
S3 S 0.39263(6) 0.43099(4) 0.11452(5) 0.02098(16) Uani 1 1 d . . .
S4 S 0.36009(6) 0.59465(4) 0.20884(5) 0.02154(17) Uani 1 1 d . . .
S5 S 0.17560(6) 0.46192(4) 0.16778(5) 0.02100(16) Uani 1 1 d . . .
Cl1 Cl 0.93691(7) 0.30109(5) 0.39387(6) 0.0434(2) Uani 1 1 d . . .
P1 P 0.30024(6) 0.28322(4) 0.21168(5) 0.02094(17) Uani 1 1 d . . .
P2 P 0.23802(6) 0.56239(4) 0.36926(5) 0.01989(17) Uani 1 1 d . . .
P3 P 0.21167(6) 0.57091(4) -0.01530(5) 0.02054(17) Uani 1 1 d . . .
C1 C 0.7069(2) 0.47097(16) 0.29966(18) 0.0230(7) Uani 1 1 d . . .
C2 C 0.6811(2) 0.40468(15) 0.27205(19) 0.0246(7) Uani 1 1 d . . .
H2 H 0.6140 0.3951 0.2327 0.030 Uiso 1 1 calc R . .
C3 C 0.7512(3) 0.35296(16) 0.3008(2) 0.0284(7) Uani 1 1 d . . .
H3 H 0.7324 0.3081 0.2815 0.034 Uiso 1 1 calc R . .
C4 C 0.8484(2) 0.36660(16) 0.3577(2) 0.0283(7) Uani 1 1 d . . .
C5 C 0.8765(2) 0.43091(17) 0.38694(19) 0.0269(7) Uani 1 1 d . . .
H5 H 0.9437 0.4398 0.4267 0.032 Uiso 1 1 calc R . .
C6 C 0.8060(2) 0.48242(16) 0.35792(19) 0.0243(7) Uani 1 1 d . . .
H6 H 0.8255 0.5269 0.3782 0.029 Uiso 1 1 calc R . .
C7 C 0.4185(2) 0.23389(15) 0.23230(19) 0.0236(7) Uani 1 1 d . . .
H7 H 0.4045 0.1856 0.2410 0.028 Uiso 1 1 calc R . .
C8 C 0.4553(3) 0.23762(17) 0.1608(2) 0.0311(8) Uani 1 1 d . . .
H8A H 0.4015 0.2203 0.1099 0.047 Uiso 1 1 calc R . .
H8B H 0.5176 0.2103 0.1742 0.047 Uiso 1 1 calc R . .
H8C H 0.4705 0.2847 0.1522 0.047 Uiso 1 1 calc R . .
C9 C 0.5026(3) 0.26035(17) 0.3121(2) 0.0320(8) Uani 1 1 d . . .
H9A H 0.4788 0.2576 0.3581 0.048 Uiso 1 1 calc R . .
H9B H 0.5179 0.3075 0.3040 0.048 Uiso 1 1 calc R . .
H9C H 0.5647 0.2330 0.3252 0.048 Uiso 1 1 calc R . .
C10 C 0.1985(2) 0.24949(15) 0.11615(19) 0.0231(7) Uani 1 1 d . . .
H10 H 0.1318 0.2646 0.1180 0.028 Uiso 1 1 calc R . .
C11 C 0.1933(3) 0.17290(16) 0.1106(2) 0.0311(8) Uani 1 1 d . . .
H11A H 0.1895 0.1544 0.1615 0.047 Uiso 1 1 calc R . .
H11B H 0.2549 0.1556 0.1040 0.047 Uiso 1 1 calc R . .
H11C H 0.1321 0.1593 0.0625 0.047 Uiso 1 1 calc R . .
C12 C 0.2035(3) 0.28028(17) 0.0380(2) 0.0309(8) Uani 1 1 d . . .
H12A H 0.2064 0.3296 0.0432 0.046 Uiso 1 1 calc R . .
H12B H 0.1422 0.2673 -0.0103 0.046 Uiso 1 1 calc R . .
H12C H 0.2650 0.2639 0.0305 0.046 Uiso 1 1 calc R . .
C13 C 0.2615(3) 0.26333(16) 0.2999(2) 0.0281(7) Uani 1 1 d . . .
H13 H 0.3034 0.2937 0.3465 0.034 Uiso 1 1 calc R . .
C14 C 0.2823(3) 0.19181(17) 0.3349(2) 0.0384(9) Uani 1 1 d . . .
H14A H 0.3546 0.1803 0.3485 0.058 Uiso 1 1 calc R . .
H14B H 0.2383 0.1600 0.2934 0.058 Uiso 1 1 calc R . .
H14C H 0.2674 0.1892 0.3854 0.058 Uiso 1 1 calc R . .
C15 C 0.1493(3) 0.28335(18) 0.2786(2) 0.0353(8) Uani 1 1 d . . .
H15A H 0.1381 0.3296 0.2569 0.053 Uiso 1 1 calc R . .
H15B H 0.1339 0.2808 0.3288 0.053 Uiso 1 1 calc R . .
H15C H 0.1041 0.2524 0.2364 0.053 Uiso 1 1 calc R . .
C16 C 0.2236(2) 0.49934(15) 0.44185(19) 0.0234(7) Uani 1 1 d . . .
H16 H 0.1888 0.5213 0.4757 0.028 Uiso 1 1 calc R . .
C17 C 0.3276(3) 0.47273(17) 0.5007(2) 0.0294(7) Uani 1 1 d . . .
H17A H 0.3701 0.5104 0.5319 0.044 Uiso 1 1 calc R . .
H17B H 0.3621 0.4502 0.4684 0.044 Uiso 1 1 calc R . .
H17C H 0.3177 0.4405 0.5396 0.044 Uiso 1 1 calc R . .
C18 C 0.1572(3) 0.44141(16) 0.3934(2) 0.0321(8) Uani 1 1 d . . .
H18A H 0.0904 0.4589 0.3557 0.048 Uiso 1 1 calc R . .
H18B H 0.1469 0.4091 0.4322 0.048 Uiso 1 1 calc R . .
H18C H 0.1912 0.4187 0.3608 0.048 Uiso 1 1 calc R . .
C19 C 0.3120(2) 0.63428(16) 0.43175(19) 0.0266(7) Uani 1 1 d . . .
H19 H 0.2906 0.6751 0.3953 0.032 Uiso 1 1 calc R . .
C20 C 0.2900(3) 0.64964(18) 0.5089(2) 0.0346(8) Uani 1 1 d . . .
H20A H 0.2158 0.6555 0.4931 0.052 Uiso 1 1 calc R . .
H20B H 0.3257 0.6912 0.5350 0.052 Uiso 1 1 calc R . .
H20C H 0.3141 0.6121 0.5484 0.052 Uiso 1 1 calc R . .
C21 C 0.4265(2) 0.62534(18) 0.4534(2) 0.0328(8) Uani 1 1 d . . .
H21A H 0.4385 0.6158 0.4026 0.049 Uiso 1 1 calc R . .
H21B H 0.4521 0.5877 0.4925 0.049 Uiso 1 1 calc R . .
H21C H 0.4628 0.6668 0.4791 0.049 Uiso 1 1 calc R . .
C22 C 0.1066(2) 0.59394(16) 0.3096(2) 0.0260(7) Uani 1 1 d . . .
H22 H 0.0723 0.5579 0.2680 0.031 Uiso 1 1 calc R . .
C23 C 0.0369(3) 0.60564(18) 0.3568(2) 0.0353(8) Uani 1 1 d . . .
H23A H 0.0359 0.5651 0.3887 0.053 Uiso 1 1 calc R . .
H23B H -0.0329 0.6155 0.3172 0.053 Uiso 1 1 calc R . .
H23C H 0.0628 0.6439 0.3950 0.053 Uiso 1 1 calc R . .
C24 C 0.1095(3) 0.65593(17) 0.2585(2) 0.0320(8) Uani 1 1 d . . .
H24A H 0.1541 0.6469 0.2282 0.048 Uiso 1 1 calc R . .
H24B H 0.1363 0.6946 0.2957 0.048 Uiso 1 1 calc R . .
H24C H 0.0398 0.6661 0.2187 0.048 Uiso 1 1 calc R . .
C25 C 0.1420(3) 0.64616(16) -0.0020(2) 0.0278(7) Uani 1 1 d . . .
H25 H 0.1921 0.6728 0.0449 0.033 Uiso 1 1 calc R . .
C26 C 0.0565(3) 0.62489(17) 0.0257(2) 0.0329(8) Uani 1 1 d . . .
H26A H 0.0845 0.5948 0.0740 0.049 Uiso 1 1 calc R . .
H26B H 0.0030 0.6011 -0.0199 0.049 Uiso 1 1 calc R . .
H26C H 0.0269 0.6650 0.0410 0.049 Uiso 1 1 calc R . .
C27 C 0.1018(3) 0.69332(19) -0.0762(2) 0.0422(9) Uani 1 1 d . . .
H27A H 0.1582 0.7064 -0.0928 0.063 Uiso 1 1 calc R . .
H27B H 0.0728 0.7338 -0.0610 0.063 Uiso 1 1 calc R . .
H27C H 0.0483 0.6703 -0.1226 0.063 Uiso 1 1 calc R . .
C28 C 0.1179(2) 0.52227(16) -0.10212(18) 0.0241(7) Uani 1 1 d . . .
H28 H 0.0494 0.5289 -0.0984 0.029 Uiso 1 1 calc R . .
C29 C 0.1408(3) 0.44714(17) -0.0906(2) 0.0331(8) Uani 1 1 d . . .
H29A H 0.1475 0.4336 -0.0346 0.050 Uiso 1 1 calc R . .
H29B H 0.2052 0.4376 -0.0977 0.050 Uiso 1 1 calc R . .
H29C H 0.0846 0.4218 -0.1321 0.050 Uiso 1 1 calc R . .
C30 C 0.1061(3) 0.54558(19) -0.1882(2) 0.0365(9) Uani 1 1 d . . .
H30A H 0.0913 0.5941 -0.1937 0.055 Uiso 1 1 calc R . .
H30B H 0.0495 0.5209 -0.2302 0.055 Uiso 1 1 calc R . .
H30C H 0.1700 0.5368 -0.1965 0.055 Uiso 1 1 calc R . .
C31 C 0.3102(2) 0.60145(16) -0.0522(2) 0.0273(7) Uani 1 1 d . . .
H31 H 0.2746 0.6235 -0.1077 0.033 Uiso 1 1 calc R . .
C32 C 0.3729(3) 0.54277(18) -0.0633(2) 0.0336(8) Uani 1 1 d . . .
H32A H 0.3271 0.5100 -0.1021 0.050 Uiso 1 1 calc R . .
H32B H 0.4095 0.5210 -0.0093 0.050 Uiso 1 1 calc R . .
H32C H 0.4228 0.5594 -0.0855 0.050 Uiso 1 1 calc R . .
C33 C 0.3798(3) 0.65340(19) 0.0072(2) 0.0413(9) Uani 1 1 d . . .
H33A H 0.3383 0.6913 0.0129 0.062 Uiso 1 1 calc R . .
H33B H 0.4299 0.6699 -0.0149 0.062 Uiso 1 1 calc R . .
H33C H 0.4160 0.6325 0.0617 0.062 Uiso 1 1 calc R . .
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'
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'
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
_geom_angle_publ_flag
S2 Fe1 S1 118.41(3) . . ?
S2 Fe1 S3 103.33(3) . . ?
S1 Fe1 S3 117.57(3) . . ?
S2 Fe1 S4 104.49(3) . . ?
S1 Fe1 S4 104.42(3) . . ?
S3 Fe1 S4 107.54(3) . . ?
S2 Fe1 Fe4 102.11(3) . . ?
S1 Fe1 Fe4 138.74(3) . . ?
S3 Fe1 Fe4 54.57(2) . . ?
S4 Fe1 Fe4 54.76(2) . . ?
S2 Fe1 Fe3 54.69(2) . . ?
S1 Fe1 Fe3 139.44(3) . . ?
S3 Fe1 Fe3 102.11(3) . . ?
S4 Fe1 Fe3 52.30(2) . . ?
Fe4 Fe1 Fe3 60.357(19) . . ?
S2 Fe1 Fe2 54.39(2) . . ?
S1 Fe1 Fe2 153.62(3) . . ?
S3 Fe1 Fe2 51.80(2) . . ?
S4 Fe1 Fe2 101.94(3) . . ?
Fe4 Fe1 Fe2 59.783(17) . . ?
Fe3 Fe1 Fe2 61.367(18) . . ?
S3 Fe2 S2 105.29(3) . . ?
S3 Fe2 S5 105.17(3) . . ?
S2 Fe2 S5 105.06(3) . . ?
S3 Fe2 P1 115.38(3) . . ?
S2 Fe2 P1 110.92(3) . . ?
S5 Fe2 P1 114.12(3) . . ?
S3 Fe2 Fe4 55.30(2) . . ?
S2 Fe2 Fe4 100.21(3) . . ?
S5 Fe2 Fe4 52.94(2) . . ?
P1 Fe2 Fe4 148.81(3) . . ?
S3 Fe2 Fe1 55.67(2) . . ?
S2 Fe2 Fe1 52.58(2) . . ?
S5 Fe2 Fe1 100.41(3) . . ?
P1 Fe2 Fe1 145.20(3) . . ?
Fe4 Fe2 Fe1 59.198(17) . . ?
S3 Fe2 Fe3 103.18(3) . . ?
S2 Fe2 Fe3 53.23(2) . . ?
S5 Fe2 Fe3 53.86(2) . . ?
P1 Fe2 Fe3 141.37(3) . . ?
Fe4 Fe2 Fe3 59.334(18) . . ?
Fe1 Fe2 Fe3 58.943(17) . . ?
S4 Fe3 S2 106.31(3) . . ?
S4 Fe3 S5 104.49(3) . . ?
S2 Fe3 S5 104.78(3) . . ?
S4 Fe3 P2 115.40(3) . . ?
S2 Fe3 P2 114.01(3) . . ?
S5 Fe3 P2 110.90(3) . . ?
S4 Fe3 Fe1 55.99(2) . . ?
S2 Fe3 Fe1 52.91(2) . . ?
S5 Fe3 Fe1 100.75(3) . . ?
P2 Fe3 Fe1 148.27(3) . . ?
S4 Fe3 Fe4 55.24(2) . . ?
S2 Fe3 Fe4 99.87(3) . . ?
S5 Fe3 Fe4 52.68(2) . . ?
P2 Fe3 Fe4 145.79(3) . . ?
Fe1 Fe3 Fe4 59.302(16) . . ?
S4 Fe3 Fe2 103.46(3) . . ?
S2 Fe3 Fe2 53.28(2) . . ?
S5 Fe3 Fe2 53.52(2) . . ?
P2 Fe3 Fe2 141.05(3) . . ?
Fe1 Fe3 Fe2 59.690(16) . . ?
Fe4 Fe3 Fe2 58.885(16) . . ?
S5 Fe4 S3 104.89(3) . . ?
S5 Fe4 S4 104.56(3) . . ?
S3 Fe4 S4 109.64(3) . . ?
S5 Fe4 P3 122.29(3) . . ?
S3 Fe4 P3 111.24(3) . . ?
S4 Fe4 P3 103.68(3) . . ?
S5 Fe4 Fe1 103.81(3) . . ?
S3 Fe4 Fe1 55.77(2) . . ?
S4 Fe4 Fe1 55.74(2) . . ?
P3 Fe4 Fe1 133.60(3) . . ?
S5 Fe4 Fe2 55.40(2) . . ?
S3 Fe4 Fe2 52.55(2) . . ?
S4 Fe4 Fe2 103.69(3) . . ?
P3 Fe4 Fe2 151.91(3) . . ?
Fe1 Fe4 Fe2 61.019(16) . . ?
S5 Fe4 Fe3 55.46(2) . . ?
S3 Fe4 Fe3 103.02(3) . . ?
S4 Fe4 Fe3 52.52(2) . . ?
P3 Fe4 Fe3 143.96(3) . . ?
Fe1 Fe4 Fe3 60.341(17) . . ?
Fe2 Fe4 Fe3 61.781(17) . . ?
C1 S1 Fe1 106.47(11) . . ?
Fe1 S2 Fe3 72.40(3) . . ?
Fe1 S2 Fe2 73.03(3) . . ?
Fe3 S2 Fe2 73.49(3) . . ?
Fe2 S3 Fe4 72.14(3) . . ?
Fe2 S3 Fe1 72.53(3) . . ?
Fe4 S3 Fe1 69.66(3) . . ?
Fe3 S4 Fe4 72.24(3) . . ?
Fe3 S4 Fe1 71.71(3) . . ?
Fe4 S4 Fe1 69.51(3) . . ?
Fe4 S5 Fe2 71.66(3) . . ?
Fe4 S5 Fe3 71.86(3) . . ?
Fe2 S5 Fe3 72.62(3) . . ?
C7 P1 C10 108.27(14) . . ?
C7 P1 C13 104.92(14) . . ?
C10 P1 C13 107.03(15) . . ?
C7 P1 Fe2 113.27(10) . . ?
C10 P1 Fe2 112.25(10) . . ?
C13 P1 Fe2 110.66(10) . . ?
C16 P2 C22 105.26(15) . . ?
C16 P2 C19 107.74(14) . . ?
C22 P2 C19 106.65(15) . . ?
C16 P2 Fe3 114.29(10) . . ?
C22 P2 Fe3 107.57(10) . . ?
C19 P2 Fe3 114.66(11) . . ?
C31 P3 C25 106.69(15) . . ?
C31 P3 C28 106.52(14) . . ?
C25 P3 C28 105.94(15) . . ?
C31 P3 Fe4 114.73(11) . . ?
C25 P3 Fe4 107.88(11) . . ?
C28 P3 Fe4 114.47(10) . . ?
C6 C1 C2 117.3(3) . . ?
C6 C1 S1 119.2(2) . . ?
C2 C1 S1 123.5(2) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 Cl1 119.5(3) . . ?
C3 C4 Cl1 119.4(3) . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C8 C7 C9 109.7(3) . . ?
C8 C7 P1 112.4(2) . . ?
C9 C7 P1 108.8(2) . . ?
C8 C7 H7 108.6 . . ?
C9 C7 H7 108.6 . . ?
P1 C7 H7 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 111.2(3) . . ?
C12 C10 P1 111.9(2) . . ?
C11 C10 P1 114.8(2) . . ?
C12 C10 H10 106.1 . . ?
C11 C10 H10 106.1 . . ?
P1 C10 H10 106.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 111.0(3) . . ?
C14 C13 P1 117.0(2) . . ?
C15 C13 P1 110.4(2) . . ?
C14 C13 H13 105.8 . . ?
C15 C13 H13 105.8 . . ?
P1 C13 H13 105.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 110.0(3) . . ?
C18 C16 P2 109.8(2) . . ?
C17 C16 P2 111.3(2) . . ?
C18 C16 H16 108.6 . . ?
C17 C16 H16 108.6 . . ?
P2 C16 H16 108.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 111.2(3) . . ?
C21 C19 P2 111.2(2) . . ?
C20 C19 P2 114.3(2) . . ?
C21 C19 H19 106.5 . . ?
C20 C19 H19 106.5 . . ?
P2 C19 H19 106.5 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 111.1(3) . . ?
C23 C22 P2 117.6(2) . . ?
C24 C22 P2 110.7(2) . . ?
C23 C22 H22 105.5 . . ?
C24 C22 H22 105.5 . . ?
P2 C22 H22 105.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 111.0(3) . . ?
C27 C25 P3 115.7(2) . . ?
C26 C25 P3 109.9(2) . . ?
C27 C25 H25 106.6 . . ?
C26 C25 H25 106.6 . . ?
P3 C25 H25 106.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 111.5(3) . . ?
C30 C28 P3 114.9(2) . . ?
C29 C28 P3 110.7(2) . . ?
C30 C28 H28 106.4 . . ?
C29 C28 H28 106.4 . . ?
P3 C28 H28 106.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 110.5(3) . . ?
C32 C31 P3 110.3(2) . . ?
C33 C31 P3 111.2(2) . . ?
C32 C31 H31 108.3 . . ?
C33 C31 H31 108.3 . . ?
P3 C31 H31 108.3 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 S2 2.2230(9) . ?
Fe1 S1 2.2676(9) . ?
Fe1 S3 2.3176(9) . ?
Fe1 S4 2.3191(9) . ?
Fe1 Fe4 2.6285(7) . ?
Fe1 Fe3 2.6564(7) . ?
Fe1 Fe2 2.6770(7) . ?
Fe2 S3 2.2057(9) . ?
Fe2 S2 2.2754(9) . ?
Fe2 S5 2.2933(9) . ?
Fe2 P1 2.3471(9) . ?
Fe2 Fe4 2.6444(7) . ?
Fe2 Fe3 2.7217(7) . ?
Fe3 S4 2.2138(9) . ?
Fe3 S2 2.2741(9) . ?
Fe3 S5 2.3030(9) . ?
Fe3 P2 2.3441(9) . ?
Fe3 Fe4 2.6568(7) . ?
Fe4 S5 2.2233(9) . ?
Fe4 S3 2.2842(9) . ?
Fe4 S4 2.2918(9) . ?
Fe4 P3 2.3864(9) . ?
S1 C1 1.755(3) . ?
Cl1 C4 1.742(3) . ?
P1 C7 1.845(3) . ?
P1 C10 1.853(3) . ?
P1 C13 1.858(3) . ?
P2 C16 1.842(3) . ?
P2 C22 1.850(3) . ?
P2 C19 1.851(3) . ?
P3 C31 1.842(3) . ?
P3 C25 1.848(3) . ?
P3 C28 1.850(3) . ?
C1 C6 1.393(4) . ?
C1 C2 1.397(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(5) . ?
C5 C6 1.378(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.523(4) . ?
C7 C9 1.530(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.516(4) . ?
C10 C11 1.520(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(4) . ?
C13 C15 1.532(5) . ?
C13 H13 1.0000 . ?
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 C18 1.516(4) . ?
C16 C17 1.524(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.520(4) . ?
C19 C20 1.521(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.521(4) . ?
C22 C24 1.526(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.515(4) . ?
C25 C26 1.520(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.515(4) . ?
C28 C29 1.520(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.517(5) . ?
C31 C33 1.520(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Fe1 Fe2 S3 -157.58(4) . . . . ?
S1 Fe1 Fe2 S3 -74.88(7) . . . . ?
S4 Fe1 Fe2 S3 103.04(3) . . . . ?
Fe4 Fe1 Fe2 S3 66.71(3) . . . . ?
Fe3 Fe1 Fe2 S3 137.19(3) . . . . ?
S1 Fe1 Fe2 S2 82.70(7) . . . . ?
S3 Fe1 Fe2 S2 157.58(4) . . . . ?
S4 Fe1 Fe2 S2 -99.38(3) . . . . ?
Fe4 Fe1 Fe2 S2 -135.71(3) . . . . ?
Fe3 Fe1 Fe2 S2 -65.23(3) . . . . ?
S2 Fe1 Fe2 S5 101.07(3) . . . . ?
S1 Fe1 Fe2 S5 -176.23(6) . . . . ?
S3 Fe1 Fe2 S5 -101.35(3) . . . . ?
S4 Fe1 Fe2 S5 1.69(3) . . . . ?
Fe4 Fe1 Fe2 S5 -34.64(2) . . . . ?
Fe3 Fe1 Fe2 S5 35.84(2) . . . . ?
S2 Fe1 Fe2 P1 -71.77(5) . . . . ?
S1 Fe1 Fe2 P1 10.93(9) . . . . ?
S3 Fe1 Fe2 P1 85.81(5) . . . . ?
S4 Fe1 Fe2 P1 -171.16(5) . . . . ?
Fe4 Fe1 Fe2 P1 152.52(5) . . . . ?
Fe3 Fe1 Fe2 P1 -137.00(5) . . . . ?
S2 Fe1 Fe2 Fe4 135.71(3) . . . . ?
S1 Fe1 Fe2 Fe4 -141.59(7) . . . . ?
S3 Fe1 Fe2 Fe4 -66.71(3) . . . . ?
S4 Fe1 Fe2 Fe4 36.32(2) . . . . ?
Fe3 Fe1 Fe2 Fe4 70.48(2) . . . . ?
S2 Fe1 Fe2 Fe3 65.23(3) . . . . ?
S1 Fe1 Fe2 Fe3 147.93(7) . . . . ?
S3 Fe1 Fe2 Fe3 -137.19(3) . . . . ?
S4 Fe1 Fe2 Fe3 -34.16(2) . . . . ?
Fe4 Fe1 Fe2 Fe3 -70.48(2) . . . . ?
S2 Fe1 Fe3 S4 159.20(4) . . . . ?
S1 Fe1 Fe3 S4 65.24(5) . . . . ?
S3 Fe1 Fe3 S4 -102.93(4) . . . . ?
Fe4 Fe1 Fe3 S4 -66.47(3) . . . . ?
Fe2 Fe1 Fe3 S4 -136.04(3) . . . . ?
S1 Fe1 Fe3 S2 -93.96(5) . . . . ?
S3 Fe1 Fe3 S2 97.87(4) . . . . ?
S4 Fe1 Fe3 S2 -159.20(4) . . . . ?
Fe4 Fe1 Fe3 S2 134.34(3) . . . . ?
Fe2 Fe1 Fe3 S2 64.77(3) . . . . ?
S2 Fe1 Fe3 S5 -100.48(4) . . . . ?
S1 Fe1 Fe3 S5 165.56(4) . . . . ?
S3 Fe1 Fe3 S5 -2.61(3) . . . . ?
S4 Fe1 Fe3 S5 100.32(4) . . . . ?
Fe4 Fe1 Fe3 S5 33.86(2) . . . . ?
Fe2 Fe1 Fe3 S5 -35.72(2) . . . . ?
S2 Fe1 Fe3 P2 75.37(6) . . . . ?
S1 Fe1 Fe3 P2 -18.60(8) . . . . ?
S3 Fe1 Fe3 P2 173.24(5) . . . . ?
S4 Fe1 Fe3 P2 -83.83(6) . . . . ?
Fe4 Fe1 Fe3 P2 -150.30(5) . . . . ?
Fe2 Fe1 Fe3 P2 140.13(5) . . . . ?
S2 Fe1 Fe3 Fe4 -134.34(3) . . . . ?
S1 Fe1 Fe3 Fe4 131.70(5) . . . . ?
S3 Fe1 Fe3 Fe4 -36.46(2) . . . . ?
S4 Fe1 Fe3 Fe4 66.47(3) . . . . ?
Fe2 Fe1 Fe3 Fe4 -69.571(17) . . . . ?
S2 Fe1 Fe3 Fe2 -64.77(3) . . . . ?
S1 Fe1 Fe3 Fe2 -158.73(5) . . . . ?
S3 Fe1 Fe3 Fe2 33.11(2) . . . . ?
S4 Fe1 Fe3 Fe2 136.04(3) . . . . ?
Fe4 Fe1 Fe3 Fe2 69.571(17) . . . . ?
S3 Fe2 Fe3 S4 1.08(4) . . . . ?
S2 Fe2 Fe3 S4 100.46(4) . . . . ?
S5 Fe2 Fe3 S4 -98.23(4) . . . . ?
P1 Fe2 Fe3 S4 177.70(4) . . . . ?
Fe4 Fe2 Fe3 S4 -33.98(3) . . . . ?
Fe1 Fe2 Fe3 S4 36.28(3) . . . . ?
S3 Fe2 Fe3 S2 -99.38(4) . . . . ?
S5 Fe2 Fe3 S2 161.31(4) . . . . ?
P1 Fe2 Fe3 S2 77.24(5) . . . . ?
Fe4 Fe2 Fe3 S2 -134.44(3) . . . . ?
Fe1 Fe2 Fe3 S2 -64.19(3) . . . . ?
S3 Fe2 Fe3 S5 99.31(4) . . . . ?
S2 Fe2 Fe3 S5 -161.31(4) . . . . ?
P1 Fe2 Fe3 S5 -84.07(5) . . . . ?
Fe4 Fe2 Fe3 S5 64.25(3) . . . . ?
Fe1 Fe2 Fe3 S5 134.50(3) . . . . ?
S3 Fe2 Fe3 P2 177.24(4) . . . . ?
S2 Fe2 Fe3 P2 -83.38(5) . . . . ?
S5 Fe2 Fe3 P2 77.93(5) . . . . ?
P1 Fe2 Fe3 P2 -6.14(7) . . . . ?
Fe4 Fe2 Fe3 P2 142.18(5) . . . . ?
Fe1 Fe2 Fe3 P2 -147.57(5) . . . . ?
S3 Fe2 Fe3 Fe1 -35.19(3) . . . . ?
S2 Fe2 Fe3 Fe1 64.19(3) . . . . ?
S5 Fe2 Fe3 Fe1 -134.50(3) . . . . ?
P1 Fe2 Fe3 Fe1 141.42(5) . . . . ?
Fe4 Fe2 Fe3 Fe1 -70.253(18) . . . . ?
S3 Fe2 Fe3 Fe4 35.06(3) . . . . ?
S2 Fe2 Fe3 Fe4 134.44(3) . . . . ?
S5 Fe2 Fe3 Fe4 -64.25(3) . . . . ?
P1 Fe2 Fe3 Fe4 -148.32(5) . . . . ?
Fe1 Fe2 Fe3 Fe4 70.253(18) . . . . ?
S2 Fe1 Fe4 S5 0.93(4) . . . . ?
S1 Fe1 Fe4 S5 -168.32(4) . . . . ?
S3 Fe1 Fe4 S5 98.79(4) . . . . ?
S4 Fe1 Fe4 S5 -98.37(4) . . . . ?
Fe3 Fe1 Fe4 S5 -35.72(3) . . . . ?
Fe2 Fe1 Fe4 S5 36.42(3) . . . . ?
S2 Fe1 Fe4 S3 -97.86(4) . . . . ?
S1 Fe1 Fe4 S3 92.89(5) . . . . ?
S4 Fe1 Fe4 S3 162.84(4) . . . . ?
Fe3 Fe1 Fe4 S3 -134.51(3) . . . . ?
Fe2 Fe1 Fe4 S3 -62.36(3) . . . . ?
S2 Fe1 Fe4 S4 99.30(4) . . . . ?
S1 Fe1 Fe4 S4 -69.94(5) . . . . ?
S3 Fe1 Fe4 S4 -162.84(4) . . . . ?
Fe3 Fe1 Fe4 S4 62.65(3) . . . . ?
Fe2 Fe1 Fe4 S4 134.80(3) . . . . ?
S2 Fe1 Fe4 P3 174.61(4) . . . . ?
S1 Fe1 Fe4 P3 5.36(6) . . . . ?
S3 Fe1 Fe4 P3 -87.53(4) . . . . ?
S4 Fe1 Fe4 P3 75.30(4) . . . . ?
Fe3 Fe1 Fe4 P3 137.96(4) . . . . ?
Fe2 Fe1 Fe4 P3 -149.90(4) . . . . ?
S2 Fe1 Fe4 Fe2 -35.49(2) . . . . ?
S1 Fe1 Fe4 Fe2 155.26(5) . . . . ?
S3 Fe1 Fe4 Fe2 62.36(3) . . . . ?
S4 Fe1 Fe4 Fe2 -134.80(3) . . . . ?
Fe3 Fe1 Fe4 Fe2 -72.144(18) . . . . ?
S2 Fe1 Fe4 Fe3 36.65(3) . . . . ?
S1 Fe1 Fe4 Fe3 -132.60(5) . . . . ?
S3 Fe1 Fe4 Fe3 134.51(3) . . . . ?
S4 Fe1 Fe4 Fe3 -62.65(3) . . . . ?
Fe2 Fe1 Fe4 Fe3 72.144(18) . . . . ?
S3 Fe2 Fe4 S5 157.16(4) . . . . ?
S2 Fe2 Fe4 S5 -101.23(4) . . . . ?
P1 Fe2 Fe4 S5 75.03(6) . . . . ?
Fe1 Fe2 Fe4 S5 -135.53(3) . . . . ?
Fe3 Fe2 Fe4 S5 -65.70(3) . . . . ?
S2 Fe2 Fe4 S3 101.61(4) . . . . ?
S5 Fe2 Fe4 S3 -157.16(4) . . . . ?
P1 Fe2 Fe4 S3 -82.13(6) . . . . ?
Fe1 Fe2 Fe4 S3 67.30(3) . . . . ?
Fe3 Fe2 Fe4 S3 137.14(3) . . . . ?
S3 Fe2 Fe4 S4 -104.43(4) . . . . ?
S2 Fe2 Fe4 S4 -2.82(3) . . . . ?
S5 Fe2 Fe4 S4 98.41(4) . . . . ?
P1 Fe2 Fe4 S4 173.44(5) . . . . ?
Fe1 Fe2 Fe4 S4 -37.13(3) . . . . ?
Fe3 Fe2 Fe4 S4 32.71(3) . . . . ?
S3 Fe2 Fe4 P3 62.23(6) . . . . ?
S2 Fe2 Fe4 P3 163.83(6) . . . . ?
S5 Fe2 Fe4 P3 -94.93(6) . . . . ?
P1 Fe2 Fe4 P3 -19.90(9) . . . . ?
Fe1 Fe2 Fe4 P3 129.53(6) . . . . ?
Fe3 Fe2 Fe4 P3 -160.63(6) . . . . ?
S3 Fe2 Fe4 Fe1 -67.30(3) . . . . ?
S2 Fe2 Fe4 Fe1 34.30(2) . . . . ?
S5 Fe2 Fe4 Fe1 135.53(3) . . . . ?
P1 Fe2 Fe4 Fe1 -149.44(6) . . . . ?
Fe3 Fe2 Fe4 Fe1 69.833(18) . . . . ?
S3 Fe2 Fe4 Fe3 -137.14(3) . . . . ?
S2 Fe2 Fe4 Fe3 -35.53(3) . . . . ?
S5 Fe2 Fe4 Fe3 65.70(3) . . . . ?
P1 Fe2 Fe4 Fe3 140.73(6) . . . . ?
Fe1 Fe2 Fe4 Fe3 -69.833(18) . . . . ?
S4 Fe3 Fe4 S5 -155.81(4) . . . . ?
S2 Fe3 Fe4 S5 101.12(4) . . . . ?
P2 Fe3 Fe4 S5 -71.11(5) . . . . ?
Fe1 Fe3 Fe4 S5 136.51(3) . . . . ?
Fe2 Fe3 Fe4 S5 65.61(3) . . . . ?
S4 Fe3 Fe4 S3 104.92(4) . . . . ?
S2 Fe3 Fe4 S3 1.85(3) . . . . ?
S5 Fe3 Fe4 S3 -99.27(4) . . . . ?
P2 Fe3 Fe4 S3 -170.38(5) . . . . ?
Fe1 Fe3 Fe4 S3 37.24(2) . . . . ?
Fe2 Fe3 Fe4 S3 -33.66(2) . . . . ?
S2 Fe3 Fe4 S4 -103.07(4) . . . . ?
S5 Fe3 Fe4 S4 155.81(4) . . . . ?
P2 Fe3 Fe4 S4 84.70(6) . . . . ?
Fe1 Fe3 Fe4 S4 -67.68(3) . . . . ?
Fe2 Fe3 Fe4 S4 -138.58(3) . . . . ?
S4 Fe3 Fe4 P3 -56.81(5) . . . . ?
S2 Fe3 Fe4 P3 -159.88(5) . . . . ?
S5 Fe3 Fe4 P3 99.00(5) . . . . ?
P2 Fe3 Fe4 P3 27.89(8) . . . . ?
Fe1 Fe3 Fe4 P3 -124.49(5) . . . . ?
Fe2 Fe3 Fe4 P3 164.61(5) . . . . ?
S4 Fe3 Fe4 Fe1 67.68(3) . . . . ?
S2 Fe3 Fe4 Fe1 -35.39(2) . . . . ?
S5 Fe3 Fe4 Fe1 -136.51(3) . . . . ?
P2 Fe3 Fe4 Fe1 152.38(5) . . . . ?
Fe2 Fe3 Fe4 Fe1 -70.901(17) . . . . ?
S4 Fe3 Fe4 Fe2 138.58(3) . . . . ?
S2 Fe3 Fe4 Fe2 35.51(2) . . . . ?
S5 Fe3 Fe4 Fe2 -65.61(3) . . . . ?
P2 Fe3 Fe4 Fe2 -136.72(5) . . . . ?
Fe1 Fe3 Fe4 Fe2 70.901(17) . . . . ?
S2 Fe1 S1 C1 53.17(11) . . . . ?
S3 Fe1 S1 C1 -72.16(11) . . . . ?
S4 Fe1 S1 C1 168.81(11) . . . . ?
Fe4 Fe1 S1 C1 -138.80(11) . . . . ?
Fe3 Fe1 S1 C1 120.92(11) . . . . ?
Fe2 Fe1 S1 C1 -13.30(13) . . . . ?
S1 Fe1 S2 Fe3 132.48(3) . . . . ?
S3 Fe1 S2 Fe3 -95.53(3) . . . . ?
S4 Fe1 S2 Fe3 16.87(3) . . . . ?
Fe4 Fe1 S2 Fe3 -39.48(2) . . . . ?
Fe2 Fe1 S2 Fe3 -77.59(3) . . . . ?
S1 Fe1 S2 Fe2 -149.93(3) . . . . ?
S3 Fe1 S2 Fe2 -17.94(3) . . . . ?
S4 Fe1 S2 Fe2 94.46(3) . . . . ?
Fe4 Fe1 S2 Fe2 38.11(2) . . . . ?
Fe3 Fe1 S2 Fe2 77.59(3) . . . . ?
S4 Fe3 S2 Fe1 -17.86(3) . . . . ?
S5 Fe3 S2 Fe1 92.43(3) . . . . ?
P2 Fe3 S2 Fe1 -146.15(3) . . . . ?
Fe4 Fe3 S2 Fe1 38.63(2) . . . . ?
Fe2 Fe3 S2 Fe1 76.98(3) . . . . ?
S4 Fe3 S2 Fe2 -94.84(3) . . . . ?
S5 Fe3 S2 Fe2 15.46(3) . . . . ?
P2 Fe3 S2 Fe2 136.88(3) . . . . ?
Fe1 Fe3 S2 Fe2 -76.98(3) . . . . ?
Fe4 Fe3 S2 Fe2 -38.35(2) . . . . ?
S3 Fe2 S2 Fe1 19.06(3) . . . . ?
S5 Fe2 S2 Fe1 -91.70(3) . . . . ?
P1 Fe2 S2 Fe1 144.52(3) . . . . ?
Fe4 Fe2 S2 Fe1 -37.55(2) . . . . ?
Fe3 Fe2 S2 Fe1 -76.16(3) . . . . ?
S3 Fe2 S2 Fe3 95.22(3) . . . . ?
S5 Fe2 S2 Fe3 -15.54(3) . . . . ?
P1 Fe2 S2 Fe3 -139.32(3) . . . . ?
Fe4 Fe2 S2 Fe3 38.61(2) . . . . ?
Fe1 Fe2 S2 Fe3 76.16(3) . . . . ?
S2 Fe2 S3 Fe4 -91.96(3) . . . . ?
S5 Fe2 S3 Fe4 18.72(3) . . . . ?
P1 Fe2 S3 Fe4 145.40(3) . . . . ?
Fe1 Fe2 S3 Fe4 -73.66(2) . . . . ?
Fe3 Fe2 S3 Fe4 -36.94(2) . . . . ?
S2 Fe2 S3 Fe1 -18.30(3) . . . . ?
S5 Fe2 S3 Fe1 92.38(3) . . . . ?
P1 Fe2 S3 Fe1 -140.94(3) . . . . ?
Fe4 Fe2 S3 Fe1 73.66(2) . . . . ?
Fe3 Fe2 S3 Fe1 36.72(2) . . . . ?
S5 Fe4 S3 Fe2 -19.30(3) . . . . ?
S4 Fe4 S3 Fe2 92.47(3) . . . . ?
P3 Fe4 S3 Fe2 -153.45(3) . . . . ?
Fe1 Fe4 S3 Fe2 77.46(3) . . . . ?
Fe3 Fe4 S3 Fe2 37.97(3) . . . . ?
S5 Fe4 S3 Fe1 -96.77(3) . . . . ?
S4 Fe4 S3 Fe1 15.01(3) . . . . ?
P3 Fe4 S3 Fe1 129.09(3) . . . . ?
Fe2 Fe4 S3 Fe1 -77.46(3) . . . . ?
Fe3 Fe4 S3 Fe1 -39.50(2) . . . . ?
S2 Fe1 S3 Fe2 18.58(3) . . . . ?
S1 Fe1 S3 Fe2 151.06(3) . . . . ?
S4 Fe1 S3 Fe2 -91.57(3) . . . . ?
Fe4 Fe1 S3 Fe2 -76.93(3) . . . . ?
Fe3 Fe1 S3 Fe2 -37.59(3) . . . . ?
S2 Fe1 S3 Fe4 95.51(3) . . . . ?
S1 Fe1 S3 Fe4 -132.01(3) . . . . ?
S4 Fe1 S3 Fe4 -14.64(3) . . . . ?
Fe3 Fe1 S3 Fe4 39.34(2) . . . . ?
Fe2 Fe1 S3 Fe4 76.93(3) . . . . ?
S2 Fe3 S4 Fe4 90.83(3) . . . . ?
S5 Fe3 S4 Fe4 -19.67(3) . . . . ?
P2 Fe3 S4 Fe4 -141.71(3) . . . . ?
Fe1 Fe3 S4 Fe4 73.66(2) . . . . ?
Fe2 Fe3 S4 Fe4 35.62(2) . . . . ?
S2 Fe3 S4 Fe1 17.17(3) . . . . ?
S5 Fe3 S4 Fe1 -93.33(3) . . . . ?
P2 Fe3 S4 Fe1 144.63(3) . . . . ?
Fe4 Fe3 S4 Fe1 -73.66(2) . . . . ?
Fe2 Fe3 S4 Fe1 -38.04(2) . . . . ?
S5 Fe4 S4 Fe3 20.41(3) . . . . ?
S3 Fe4 S4 Fe3 -91.59(3) . . . . ?
P3 Fe4 S4 Fe3 149.55(3) . . . . ?
Fe1 Fe4 S4 Fe3 -76.58(2) . . . . ?
Fe2 Fe4 S4 Fe3 -36.87(3) . . . . ?
S5 Fe4 S4 Fe1 96.98(3) . . . . ?
S3 Fe4 S4 Fe1 -15.01(3) . . . . ?
P3 Fe4 S4 Fe1 -133.87(3) . . . . ?
Fe2 Fe4 S4 Fe1 39.71(2) . . . . ?
Fe3 Fe4 S4 Fe1 76.58(2) . . . . ?
S2 Fe1 S4 Fe3 -17.42(3) . . . . ?
S1 Fe1 S4 Fe3 -142.44(3) . . . . ?
S3 Fe1 S4 Fe3 91.94(3) . . . . ?
Fe4 Fe1 S4 Fe3 77.33(3) . . . . ?
Fe2 Fe1 S4 Fe3 38.52(3) . . . . ?
S2 Fe1 S4 Fe4 -94.75(3) . . . . ?
S1 Fe1 S4 Fe4 140.23(3) . . . . ?
S3 Fe1 S4 Fe4 14.61(3) . . . . ?
Fe3 Fe1 S4 Fe4 -77.33(3) . . . . ?
Fe2 Fe1 S4 Fe4 -38.81(2) . . . . ?
S3 Fe4 S5 Fe2 18.59(3) . . . . ?
S4 Fe4 S5 Fe2 -96.77(3) . . . . ?
P3 Fe4 S5 Fe2 146.29(3) . . . . ?
Fe1 Fe4 S5 Fe2 -39.13(2) . . . . ?
Fe3 Fe4 S5 Fe2 -77.14(2) . . . . ?
S3 Fe4 S5 Fe3 95.73(3) . . . . ?
S4 Fe4 S5 Fe3 -19.63(3) . . . . ?
P3 Fe4 S5 Fe3 -136.57(3) . . . . ?
Fe1 Fe4 S5 Fe3 38.02(3) . . . . ?
Fe2 Fe4 S5 Fe3 77.14(2) . . . . ?
S3 Fe2 S5 Fe4 -19.31(3) . . . . ?
S2 Fe2 S5 Fe4 91.54(3) . . . . ?
P1 Fe2 S5 Fe4 -146.75(3) . . . . ?
Fe1 Fe2 S5 Fe4 37.71(2) . . . . ?
Fe3 Fe2 S5 Fe4 76.12(3) . . . . ?
S3 Fe2 S5 Fe3 -95.43(3) . . . . ?
S2 Fe2 S5 Fe3 15.42(3) . . . . ?
P1 Fe2 S5 Fe3 137.13(3) . . . . ?
Fe4 Fe2 S5 Fe3 -76.12(3) . . . . ?
Fe1 Fe2 S5 Fe3 -38.40(2) . . . . ?
S4 Fe3 S5 Fe4 20.34(3) . . . . ?
S2 Fe3 S5 Fe4 -91.25(3) . . . . ?
P2 Fe3 S5 Fe4 145.30(3) . . . . ?
Fe1 Fe3 S5 Fe4 -37.04(2) . . . . ?
Fe2 Fe3 S5 Fe4 -75.85(2) . . . . ?
S4 Fe3 S5 Fe2 96.19(3) . . . . ?
S2 Fe3 S5 Fe2 -15.41(3) . . . . ?
P2 Fe3 S5 Fe2 -138.85(3) . . . . ?
Fe1 Fe3 S5 Fe2 38.81(2) . . . . ?
Fe4 Fe3 S5 Fe2 75.85(2) . . . . ?
S3 Fe2 P1 C7 53.50(11) . . . . ?
S2 Fe2 P1 C7 -66.09(11) . . . . ?
S5 Fe2 P1 C7 175.50(11) . . . . ?
Fe4 Fe2 P1 C7 117.85(11) . . . . ?
Fe1 Fe2 P1 C7 -12.22(12) . . . . ?
Fe3 Fe2 P1 C7 -122.85(11) . . . . ?
S3 Fe2 P1 C10 -69.50(12) . . . . ?
S2 Fe2 P1 C10 170.91(11) . . . . ?
S5 Fe2 P1 C10 52.50(12) . . . . ?
Fe4 Fe2 P1 C10 -5.15(13) . . . . ?
Fe1 Fe2 P1 C10 -135.22(11) . . . . ?
Fe3 Fe2 P1 C10 114.15(11) . . . . ?
S3 Fe2 P1 C13 171.00(12) . . . . ?
S2 Fe2 P1 C13 51.41(12) . . . . ?
S5 Fe2 P1 C13 -67.00(12) . . . . ?
Fe4 Fe2 P1 C13 -124.65(12) . . . . ?
Fe1 Fe2 P1 C13 105.28(12) . . . . ?
Fe3 Fe2 P1 C13 -5.35(13) . . . . ?
S4 Fe3 P2 C16 -164.08(11) . . . . ?
S2 Fe3 P2 C16 -40.59(12) . . . . ?
S5 Fe3 P2 C16 77.38(12) . . . . ?
Fe1 Fe3 P2 C16 -98.25(12) . . . . ?
Fe4 Fe3 P2 C16 131.03(11) . . . . ?
Fe2 Fe3 P2 C16 20.06(13) . . . . ?
S4 Fe3 P2 C22 79.45(11) . . . . ?
S2 Fe3 P2 C22 -157.06(11) . . . . ?
S5 Fe3 P2 C22 -39.09(11) . . . . ?
Fe1 Fe3 P2 C22 145.27(11) . . . . ?
Fe4 Fe3 P2 C22 14.55(13) . . . . ?
Fe2 Fe3 P2 C22 -96.41(12) . . . . ?
S4 Fe3 P2 C19 -38.98(12) . . . . ?
S2 Fe3 P2 C19 84.51(12) . . . . ?
S5 Fe3 P2 C19 -157.52(12) . . . . ?
Fe1 Fe3 P2 C19 26.85(13) . . . . ?
Fe4 Fe3 P2 C19 -103.87(12) . . . . ?
Fe2 Fe3 P2 C19 145.16(12) . . . . ?
S5 Fe4 P3 C31 -174.31(12) . . . . ?
S3 Fe4 P3 C31 -49.43(12) . . . . ?
S4 Fe4 P3 C31 68.32(12) . . . . ?
Fe1 Fe4 P3 C31 12.96(13) . . . . ?
Fe2 Fe4 P3 C31 -98.34(13) . . . . ?
Fe3 Fe4 P3 C31 111.43(12) . . . . ?
S5 Fe4 P3 C25 66.95(12) . . . . ?
S3 Fe4 P3 C25 -168.17(11) . . . . ?
S4 Fe4 P3 C25 -50.42(12) . . . . ?
Fe1 Fe4 P3 C25 -105.78(11) . . . . ?
Fe2 Fe4 P3 C25 142.92(12) . . . . ?
Fe3 Fe4 P3 C25 -7.30(13) . . . . ?
S5 Fe4 P3 C28 -50.69(12) . . . . ?
S3 Fe4 P3 C28 74.18(12) . . . . ?
S4 Fe4 P3 C28 -168.06(11) . . . . ?
Fe1 Fe4 P3 C28 136.58(11) . . . . ?
Fe2 Fe4 P3 C28 25.28(14) . . . . ?
Fe3 Fe4 P3 C28 -124.95(12) . . . . ?
Fe1 S1 C1 C6 -149.9(2) . . . . ?
Fe1 S1 C1 C2 32.2(3) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
S1 C1 C2 C3 177.4(2) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 Cl1 -179.9(2) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
Cl1 C4 C5 C6 180.0(2) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C2 C1 C6 C5 0.6(5) . . . . ?
S1 C1 C6 C5 -177.4(2) . . . . ?
C10 P1 C7 C8 59.5(3) . . . . ?
C13 P1 C7 C8 173.5(2) . . . . ?
Fe2 P1 C7 C8 -65.7(2) . . . . ?
C10 P1 C7 C9 -178.9(2) . . . . ?
C13 P1 C7 C9 -64.8(2) . . . . ?
Fe2 P1 C7 C9 56.0(2) . . . . ?
C7 P1 C10 C12 -84.9(2) . . . . ?
C13 P1 C10 C12 162.5(2) . . . . ?
Fe2 P1 C10 C12 40.9(2) . . . . ?
C7 P1 C10 C11 43.1(3) . . . . ?
C13 P1 C10 C11 -69.5(3) . . . . ?
Fe2 P1 C10 C11 168.9(2) . . . . ?
C7 P1 C13 C14 -34.8(3) . . . . ?
C10 P1 C13 C14 80.1(3) . . . . ?
Fe2 P1 C13 C14 -157.3(2) . . . . ?
C7 P1 C13 C15 -163.1(2) . . . . ?
C10 P1 C13 C15 -48.2(3) . . . . ?
Fe2 P1 C13 C15 74.4(2) . . . . ?
C22 P2 C16 C18 62.6(3) . . . . ?
C19 P2 C16 C18 176.2(2) . . . . ?
Fe3 P2 C16 C18 -55.2(2) . . . . ?
C22 P2 C16 C17 -175.3(2) . . . . ?
C19 P2 C16 C17 -61.8(3) . . . . ?
Fe3 P2 C16 C17 66.9(2) . . . . ?
C16 P2 C19 C21 91.8(2) . . . . ?
C22 P2 C19 C21 -155.7(2) . . . . ?
Fe3 P2 C19 C21 -36.7(3) . . . . ?
C16 P2 C19 C20 -35.2(3) . . . . ?
C22 P2 C19 C20 77.4(3) . . . . ?
Fe3 P2 C19 C20 -163.7(2) . . . . ?
C16 P2 C22 C23 40.2(3) . . . . ?
C19 P2 C22 C23 -74.1(3) . . . . ?
Fe3 P2 C22 C23 162.4(2) . . . . ?
C16 P2 C22 C24 169.3(2) . . . . ?
C19 P2 C22 C24 55.1(3) . . . . ?
Fe3 P2 C22 C24 -68.4(2) . . . . ?
C31 P3 C25 C27 51.4(3) . . . . ?
C28 P3 C25 C27 -61.8(3) . . . . ?
Fe4 P3 C25 C27 175.2(2) . . . . ?
C31 P3 C25 C26 178.1(2) . . . . ?
C28 P3 C25 C26 64.9(3) . . . . ?
Fe4 P3 C25 C26 -58.1(2) . . . . ?
C31 P3 C28 C30 -29.8(3) . . . . ?
C25 P3 C28 C30 83.5(3) . . . . ?
Fe4 P3 C28 C30 -157.8(2) . . . . ?
C31 P3 C28 C29 97.4(2) . . . . ?
C25 P3 C28 C29 -149.2(2) . . . . ?
Fe4 P3 C28 C29 -30.5(3) . . . . ?
C25 P3 C31 C32 178.9(2) . . . . ?
C28 P3 C31 C32 -68.3(3) . . . . ?
Fe4 P3 C31 C32 59.5(2) . . . . ?
C25 P3 C31 C33 56.0(3) . . . . ?
C28 P3 C31 C33 168.8(2) . . . . ?
Fe4 P3 C31 C33 -63.4(3) . . . . ?
