#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317186.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_4317186
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         'C35 H70 Fe4 O P3 S5'
_chemical_formula_sum            'C35 H70 Fe4 O P3 S5'
_chemical_formula_weight         983.57
_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                98.113(3)
_cell_angle_beta                 102.382(3)
_cell_angle_gamma                114.675(2)
_cell_formula_units_Z            2
_cell_length_a                   11.220(2)
_cell_length_b                   13.240(2)
_cell_length_c                   17.784(3)
_cell_measurement_reflns_used    8678
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.733
_cell_measurement_theta_min      2.258
_cell_volume                     2264.2(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27083
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.7599
_exptl_absorpt_correction_T_min  0.5645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            Black-brown
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0395
_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)+(0.0594P)²+0.8464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                6958
_reflns_number_total             8682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101702b_si_001_07.cif
_cod_data_source_block           '[Fe4S4(PPri3)3(SCOCH2Ph)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4317186
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 0.75501(5) 0.74576(4) 0.73801(3) 0.02383(12) Uani 1 1 d . . .
Fe2 Fe 0.83184(5) 0.67660(4) 0.86633(3) 0.02350(12) Uani 1 1 d . . .
Fe3 Fe 0.73315(5) 0.53655(4) 0.72153(3) 0.02268(12) Uani 1 1 d . . .
Fe4 Fe 0.98162(5) 0.71615(4) 0.76256(3) 0.02292(12) Uani 1 1 d . . .
S1 S 0.61474(10) 0.81981(8) 0.68686(6) 0.0372(2) Uani 1 1 d . . .
S2 S 0.61759(8) 0.60367(7) 0.78767(5) 0.02494(18) Uani 1 1 d . . .
S3 S 0.94846(9) 0.84941(7) 0.84006(5) 0.02694(19) Uani 1 1 d . . .
S4 S 0.82186(8) 0.65826(7) 0.64560(5) 0.02487(19) Uani 1 1 d . . .
S5 S 0.91628(8) 0.56101(7) 0.81573(5) 0.02518(19) Uani 1 1 d . . .
P1 P 0.83891(9) 0.70758(7) 1.00072(5) 0.02442(19) Uani 1 1 d . . .
P2 P 0.57534(9) 0.34779(7) 0.63905(5) 0.02219(19) Uani 1 1 d . . .
P3 P 1.20286(9) 0.79489(7) 0.74761(5) 0.02308(19) Uani 1 1 d . . .
O1 O 0.6663(4) 1.0275(3) 0.6817(3) 0.0773(12) Uani 1 1 d . . .
C1 C 0.7125(5) 0.9593(4) 0.6837(3) 0.0491(11) Uani 1 1 d . . .
C2 C 0.8593(4) 0.9947(3) 0.6835(2) 0.0418(9) Uani 1 1 d . . .
H2A H 0.9171 1.0157 0.7380 0.050 Uiso 1 1 calc R . .
H2B H 0.8630 0.9289 0.6543 0.050 Uiso 1 1 calc R . .
C3 C 0.9163(4) 1.0914(3) 0.6480(2) 0.0360(9) Uani 1 1 d . . .
C4 C 0.9550(4) 1.2056(4) 0.6908(2) 0.0454(10) Uani 1 1 d . . .
H4 H 0.9420 1.2195 0.7404 0.054 Uiso 1 1 calc R . .
C5 C 1.0128(4) 1.2958(3) 0.6567(3) 0.0444(10) Uani 1 1 d . . .
H5 H 1.0411 1.3707 0.6848 0.053 Uiso 1 1 calc R . .
C6 C 1.0284(4) 1.2769(4) 0.5843(3) 0.0496(11) Uani 1 1 d . . .
H6 H 1.0649 1.3383 0.5621 0.060 Uiso 1 1 calc R . .
C7 C 0.9916(4) 1.1699(4) 0.5437(3) 0.0454(10) Uani 1 1 d . . .
H7 H 1.0040 1.1577 0.4937 0.054 Uiso 1 1 calc R . .
C8 C 0.9370(4) 1.0797(3) 0.5743(2) 0.0332(8) Uani 1 1 d . . .
H8 H 0.9122 1.0065 0.5445 0.040 Uiso 1 1 calc R . .
C9 C 0.7067(4) 0.5808(3) 1.0209(2) 0.0340(8) Uani 1 1 d . . .
H9 H 0.6216 0.5880 1.0082 0.041 Uiso 1 1 calc R . .
C10 C 0.7358(5) 0.5727(4) 1.1072(2) 0.0479(11) Uani 1 1 d . . .
H10A H 0.6556 0.5129 1.1133 0.072 Uiso 1 1 calc R . .
H10B H 0.7585 0.6448 1.1420 0.072 Uiso 1 1 calc R . .
H10C H 0.8116 0.5555 1.1204 0.072 Uiso 1 1 calc R . .
C11 C 0.6759(4) 0.4696(3) 0.9651(2) 0.0390(9) Uani 1 1 d . . .
H11A H 0.7575 0.4598 0.9739 0.059 Uiso 1 1 calc R . .
H11B H 0.6465 0.4722 0.9109 0.059 Uiso 1 1 calc R . .
H11C H 0.6043 0.4062 0.9750 0.059 Uiso 1 1 calc R . .
C12 C 0.7983(4) 0.8268(3) 1.0289(2) 0.0323(8) Uani 1 1 d . . .
H12 H 0.8764 0.8970 1.0281 0.039 Uiso 1 1 calc R . .
C13 C 0.6739(4) 0.8156(4) 0.9679(2) 0.0410(9) Uani 1 1 d . . .
H13A H 0.5941 0.7473 0.9658 0.061 Uiso 1 1 calc R . .
H13B H 0.6884 0.8107 0.9165 0.061 Uiso 1 1 calc R . .
H13C H 0.6602 0.8816 0.9825 0.061 Uiso 1 1 calc R . .
C14 C 0.7860(4) 0.8473(3) 1.1123(2) 0.0392(9) Uani 1 1 d . . .
H14A H 0.7865 0.9202 1.1265 0.059 Uiso 1 1 calc R . .
H14B H 0.8624 0.8477 1.1493 0.059 Uiso 1 1 calc R . .
H14C H 0.7016 0.7871 1.1139 0.059 Uiso 1 1 calc R . .
C15 C 1.0052(4) 0.7499(3) 1.0742(2) 0.0375(9) Uani 1 1 d . . .
H15 H 0.9909 0.7504 1.1267 0.045 Uiso 1 1 calc R . .
C16 C 1.0561(5) 0.6616(4) 1.0555(3) 0.0531(12) Uani 1 1 d . . .
H16A H 1.0709 0.6596 1.0042 0.080 Uiso 1 1 calc R . .
H16B H 0.9884 0.5870 1.0550 0.080 Uiso 1 1 calc R . .
H16C H 1.1410 0.6828 1.0955 0.080 Uiso 1 1 calc R . .
C17 C 1.1110(4) 0.8698(4) 1.0781(2) 0.0470(11) Uani 1 1 d . . .
H17A H 1.1983 0.8869 1.1139 0.071 Uiso 1 1 calc R . .
H17B H 1.0821 0.9247 1.0970 0.071 Uiso 1 1 calc R . .
H17C H 1.1197 0.8737 1.0260 0.071 Uiso 1 1 calc R . .
C18 C 0.4432(3) 0.3421(3) 0.55366(19) 0.0260(7) Uani 1 1 d . . .
H18 H 0.4860 0.3570 0.5112 0.031 Uiso 1 1 calc R . .
C19 C 0.4042(4) 0.4385(3) 0.5733(2) 0.0319(8) Uani 1 1 d . . .
H19A H 0.3390 0.4354 0.5270 0.048 Uiso 1 1 calc R . .
H19B H 0.4852 0.5116 0.5892 0.048 Uiso 1 1 calc R . .
H19C H 0.3639 0.4288 0.6159 0.048 Uiso 1 1 calc R . .
C20 C 0.3173(4) 0.2262(3) 0.5197(2) 0.0325(8) Uani 1 1 d . . .
H20A H 0.2722 0.2070 0.5595 0.049 Uiso 1 1 calc R . .
H20B H 0.3443 0.1688 0.5033 0.049 Uiso 1 1 calc R . .
H20C H 0.2553 0.2290 0.4745 0.049 Uiso 1 1 calc R . .
C21 C 0.4853(4) 0.2511(3) 0.69531(19) 0.0260(7) Uani 1 1 d . . .
H21 H 0.4261 0.1746 0.6584 0.031 Uiso 1 1 calc R . .
C22 C 0.3940(4) 0.2905(3) 0.7300(2) 0.0328(8) Uani 1 1 d . . .
H22A H 0.3501 0.2387 0.7596 0.049 Uiso 1 1 calc R . .
H22B H 0.3252 0.2908 0.6875 0.049 Uiso 1 1 calc R . .
H22C H 0.4493 0.3667 0.7647 0.049 Uiso 1 1 calc R . .
C23 C 0.5888(4) 0.2404(3) 0.7607(2) 0.0345(8) Uani 1 1 d . . .
H23A H 0.6567 0.3158 0.7930 0.052 Uiso 1 1 calc R . .
H23B H 0.6330 0.2021 0.7370 0.052 Uiso 1 1 calc R . .
H23C H 0.5418 0.1967 0.7934 0.052 Uiso 1 1 calc R . .
C24 C 0.6690(4) 0.2808(3) 0.5963(2) 0.0282(7) Uani 1 1 d . . .
H24 H 0.7417 0.2870 0.6414 0.034 Uiso 1 1 calc R . .
C25 C 0.7422(4) 0.3505(3) 0.5444(2) 0.0352(8) Uani 1 1 d . . .
H25A H 0.8063 0.3254 0.5322 0.053 Uiso 1 1 calc R . .
H25B H 0.7907 0.4306 0.5724 0.053 Uiso 1 1 calc R . .
H25C H 0.6757 0.3395 0.4958 0.053 Uiso 1 1 calc R . .
C26 C 0.5883(4) 0.1547(3) 0.5527(2) 0.0380(9) Uani 1 1 d . . .
H26A H 0.5279 0.1454 0.5021 0.057 Uiso 1 1 calc R . .
H26B H 0.5351 0.1131 0.5839 0.057 Uiso 1 1 calc R . .
H26C H 0.6508 0.1252 0.5443 0.057 Uiso 1 1 calc R . .
C27 C 1.3388(4) 0.9024(3) 0.8377(2) 0.0334(8) Uani 1 1 d . . .
H27 H 1.3278 0.9723 0.8408 0.040 Uiso 1 1 calc R . .
C28 C 1.3166(4) 0.8648(4) 0.9127(2) 0.0513(12) Uani 1 1 d . . .
H28A H 1.3310 0.7984 0.9138 0.077 Uiso 1 1 calc R . .
H28B H 1.2242 0.8460 0.9129 0.077 Uiso 1 1 calc R . .
H28C H 1.3806 0.9262 0.9589 0.077 Uiso 1 1 calc R . .
C29 C 1.4862(4) 0.9371(4) 0.8372(2) 0.0412(9) Uani 1 1 d . . .
H29A H 1.5489 0.9961 0.8848 0.062 Uiso 1 1 calc R . .
H29B H 1.4999 0.9657 0.7914 0.062 Uiso 1 1 calc R . .
H29C H 1.5027 0.8713 0.8350 0.062 Uiso 1 1 calc R . .
C30 C 1.1980(4) 0.8704(3) 0.6678(2) 0.0262(7) Uani 1 1 d . . .
H30 H 1.1172 0.8155 0.6230 0.031 Uiso 1 1 calc R . .
C31 C 1.1715(4) 0.9710(3) 0.6924(2) 0.0367(9) Uani 1 1 d . . .
H31A H 1.2497 1.0294 0.7348 0.055 Uiso 1 1 calc R . .
H31B H 1.0916 0.9457 0.7104 0.055 Uiso 1 1 calc R . .
H31C H 1.1564 1.0019 0.6476 0.055 Uiso 1 1 calc R . .
C32 C 1.3194(4) 0.9065(3) 0.6346(2) 0.0319(8) Uani 1 1 d . . .
H32A H 1.2992 0.9332 0.5883 0.048 Uiso 1 1 calc R . .
H32B H 1.3358 0.8419 0.6201 0.048 Uiso 1 1 calc R . .
H32C H 1.3999 0.9673 0.6743 0.048 Uiso 1 1 calc R . .
C33 C 1.2578(4) 0.6888(3) 0.7126(2) 0.0306(8) Uani 1 1 d . . .
H33 H 1.3457 0.7298 0.7024 0.037 Uiso 1 1 calc R . .
C34 C 1.2780(4) 0.6242(3) 0.7742(2) 0.0393(9) Uani 1 1 d . . .
H34A H 1.1953 0.5896 0.7888 0.059 Uiso 1 1 calc R . .
H34B H 1.3527 0.6768 0.8206 0.059 Uiso 1 1 calc R . .
H34C H 1.2989 0.5654 0.7522 0.059 Uiso 1 1 calc R . .
C35 C 1.1533(4) 0.6054(3) 0.6355(2) 0.0363(9) Uani 1 1 d . . .
H35A H 1.1845 0.5525 0.6161 0.055 Uiso 1 1 calc R . .
H35B H 1.1422 0.6471 0.5968 0.055 Uiso 1 1 calc R . .
H35C H 1.0666 0.5636 0.6446 0.055 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'
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
S3 Fe1 S1 122.60(4) . . ?
S3 Fe1 S4 103.86(4) . . ?
S1 Fe1 S4 114.98(4) . . ?
S3 Fe1 S2 103.86(4) . . ?
S1 Fe1 S2 103.11(4) . . ?
S4 Fe1 S2 107.06(4) . . ?
S3 Fe1 Fe3 101.87(3) . . ?
S1 Fe1 Fe3 134.79(4) . . ?
S4 Fe1 Fe3 54.69(2) . . ?
S2 Fe1 Fe3 54.18(3) . . ?
S3 Fe1 Fe2 54.49(3) . . ?
S1 Fe1 Fe2 141.45(3) . . ?
S4 Fe1 Fe2 101.58(3) . . ?
S2 Fe1 Fe2 52.04(3) . . ?
Fe3 Fe1 Fe2 59.612(18) . . ?
S3 Fe1 Fe4 54.45(3) . . ?
S1 Fe1 Fe4 155.06(3) . . ?
S4 Fe1 Fe4 52.14(3) . . ?
S2 Fe1 Fe4 101.40(3) . . ?
Fe3 Fe1 Fe4 59.806(17) . . ?
Fe2 Fe1 Fe4 60.768(17) . . ?
S2 Fe2 S3 105.32(4) . . ?
S2 Fe2 S5 104.85(4) . . ?
S3 Fe2 S5 105.22(4) . . ?
S2 Fe2 P1 110.55(4) . . ?
S3 Fe2 P1 109.40(4) . . ?
S5 Fe2 P1 120.41(4) . . ?
S2 Fe2 Fe3 54.92(3) . . ?
S3 Fe2 Fe3 100.44(3) . . ?
S5 Fe2 Fe3 52.96(3) . . ?
P1 Fe2 Fe3 149.77(3) . . ?
S2 Fe2 Fe1 55.25(3) . . ?
S3 Fe2 Fe1 52.81(3) . . ?
S5 Fe2 Fe1 100.86(3) . . ?
P1 Fe2 Fe1 138.69(3) . . ?
Fe3 Fe2 Fe1 59.48(2) . . ?
S2 Fe2 Fe4 103.03(3) . . ?
S3 Fe2 Fe4 53.60(3) . . ?
S5 Fe2 Fe4 53.62(3) . . ?
P1 Fe2 Fe4 145.80(3) . . ?
Fe3 Fe2 Fe4 59.391(19) . . ?
Fe1 Fe2 Fe4 59.68(2) . . ?
S5 Fe3 S2 104.99(4) . . ?
S5 Fe3 S4 104.69(4) . . ?
S2 Fe3 S4 108.65(4) . . ?
S5 Fe3 P2 119.12(4) . . ?
S2 Fe3 P2 108.35(4) . . ?
S4 Fe3 P2 110.56(4) . . ?
S5 Fe3 Fe1 103.80(3) . . ?
S2 Fe3 Fe1 55.36(2) . . ?
S4 Fe3 Fe1 55.15(3) . . ?
P2 Fe3 Fe1 137.07(3) . . ?
S5 Fe3 Fe2 55.21(3) . . ?
S2 Fe3 Fe2 52.82(3) . . ?
S4 Fe3 Fe2 102.97(3) . . ?
P2 Fe3 Fe2 145.87(3) . . ?
Fe1 Fe3 Fe2 60.910(19) . . ?
S5 Fe3 Fe4 55.06(3) . . ?
S2 Fe3 Fe4 103.16(3) . . ?
S4 Fe3 Fe4 52.67(3) . . ?
P2 Fe3 Fe4 148.07(3) . . ?
Fe1 Fe3 Fe4 60.88(2) . . ?
Fe2 Fe3 Fe4 61.566(18) . . ?
S4 Fe4 S3 105.06(4) . . ?
S4 Fe4 S5 104.99(4) . . ?
S3 Fe4 S5 105.18(4) . . ?
S4 Fe4 P3 110.64(4) . . ?
S3 Fe4 P3 111.94(4) . . ?
S5 Fe4 P3 118.02(3) . . ?
S4 Fe4 Fe3 55.23(3) . . ?
S3 Fe4 Fe3 100.14(3) . . ?
S5 Fe4 Fe3 52.82(3) . . ?
P3 Fe4 Fe3 147.75(3) . . ?
S4 Fe4 Fe1 55.11(3) . . ?
S3 Fe4 Fe1 52.75(3) . . ?
S5 Fe4 Fe1 100.75(3) . . ?
P3 Fe4 Fe1 141.23(3) . . ?
Fe3 Fe4 Fe1 59.32(2) . . ?
S4 Fe4 Fe2 102.93(3) . . ?
S3 Fe4 Fe2 53.58(3) . . ?
S5 Fe4 Fe2 53.61(3) . . ?
P3 Fe4 Fe2 146.24(3) . . ?
Fe3 Fe4 Fe2 59.043(19) . . ?
Fe1 Fe4 Fe2 59.551(19) . . ?
C1 S1 Fe1 109.90(15) . . ?
Fe2 S2 Fe3 72.26(3) . . ?
Fe2 S2 Fe1 72.71(3) . . ?
Fe3 S2 Fe1 70.46(3) . . ?
Fe1 S3 Fe2 72.70(3) . . ?
Fe1 S3 Fe4 72.80(3) . . ?
Fe2 S3 Fe4 72.82(3) . . ?
Fe4 S4 Fe3 72.10(3) . . ?
Fe4 S4 Fe1 72.74(3) . . ?
Fe3 S4 Fe1 70.16(3) . . ?
Fe3 S5 Fe2 71.83(3) . . ?
Fe3 S5 Fe4 72.13(3) . . ?
Fe2 S5 Fe4 72.77(3) . . ?
C15 P1 C12 104.23(18) . . ?
C15 P1 C9 107.58(18) . . ?
C12 P1 C9 105.17(17) . . ?
C15 P1 Fe2 116.45(12) . . ?
C12 P1 Fe2 110.20(11) . . ?
C9 P1 Fe2 112.33(12) . . ?
C21 P2 C24 105.43(15) . . ?
C21 P2 C18 107.54(16) . . ?
C24 P2 C18 106.18(16) . . ?
C21 P2 Fe3 112.41(11) . . ?
C24 P2 Fe3 109.96(12) . . ?
C18 P2 Fe3 114.74(11) . . ?
C33 P3 C27 108.77(17) . . ?
C33 P3 C30 104.55(15) . . ?
C27 P3 C30 106.92(17) . . ?
C33 P3 Fe4 114.97(12) . . ?
C27 P3 Fe4 113.89(12) . . ?
C30 P3 Fe4 106.99(11) . . ?
O1 C1 C2 120.5(4) . . ?
O1 C1 S1 121.8(3) . . ?
C2 C1 S1 117.7(3) . . ?
C3 C2 C1 114.3(3) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C8 C3 C4 116.2(3) . . ?
C8 C3 C2 123.8(4) . . ?
C4 C3 C2 119.9(4) . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 122.7(4) . . ?
C7 C8 H8 118.6 . . ?
C3 C8 H8 118.6 . . ?
C11 C9 C10 110.4(3) . . ?
C11 C9 P1 111.3(2) . . ?
C10 C9 P1 115.8(3) . . ?
C11 C9 H9 106.2 . . ?
C10 C9 H9 106.2 . . ?
P1 C9 H9 106.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 111.1(3) . . ?
C13 C12 P1 111.9(3) . . ?
C14 C12 P1 115.0(3) . . ?
C13 C12 H12 106.0 . . ?
C14 C12 H12 106.0 . . ?
P1 C12 H12 106.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 111.2(3) . . ?
C17 C15 P1 111.6(3) . . ?
C16 C15 P1 110.2(3) . . ?
C17 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
P1 C15 H15 107.9 . . ?
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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 111.5(3) . . ?
C20 C18 P2 114.3(2) . . ?
C19 C18 P2 111.6(2) . . ?
C20 C18 H18 106.3 . . ?
C19 C18 H18 106.3 . . ?
P2 C18 H18 106.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 110.9(3) . . ?
C23 C21 P2 110.2(2) . . ?
C22 C21 P2 111.9(2) . . ?
C23 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
P2 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 110.6(3) . . ?
C26 C24 P2 117.1(2) . . ?
C25 C24 P2 110.3(2) . . ?
C26 C24 H24 106.1 . . ?
C25 C24 H24 106.1 . . ?
P2 C24 H24 106.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 110.8(3) . . ?
C29 C27 P3 115.7(3) . . ?
C28 C27 P3 111.0(3) . . ?
C29 C27 H27 106.2 . . ?
C28 C27 H27 106.2 . . ?
P3 C27 H27 106.2 . . ?
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 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C32 110.6(3) . . ?
C31 C30 P3 111.0(2) . . ?
C32 C30 P3 116.9(2) . . ?
C31 C30 H30 105.9 . . ?
C32 C30 H30 105.9 . . ?
P3 C30 H30 105.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 110.2(3) . . ?
C35 C33 P3 109.7(3) . . ?
C34 C33 P3 111.9(3) . . ?
C35 C33 H33 108.3 . . ?
C34 C33 H33 108.3 . . ?
P3 C33 H33 108.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 S3 2.2381(10) . ?
Fe1 S1 2.2785(10) . ?
Fe1 S4 2.3070(10) . ?
Fe1 S2 2.3082(9) . ?
Fe1 Fe3 2.6441(8) . ?
Fe1 Fe2 2.6823(7) . ?
Fe1 Fe4 2.6858(8) . ?
Fe2 S2 2.2150(10) . ?
Fe2 S3 2.2868(10) . ?
Fe2 S5 2.2885(10) . ?
Fe2 P1 2.3455(10) . ?
Fe2 Fe3 2.6478(8) . ?
Fe2 Fe4 2.7152(7) . ?
Fe3 S5 2.2245(10) . ?
Fe3 S2 2.2750(10) . ?
Fe3 S4 2.2939(9) . ?
Fe3 P2 2.3851(10) . ?
Fe3 Fe4 2.6574(7) . ?
Fe4 S4 2.2205(10) . ?
Fe4 S3 2.2876(10) . ?
Fe4 S5 2.2888(10) . ?
Fe4 P3 2.3494(10) . ?
S1 C1 1.727(5) . ?
P1 C15 1.838(4) . ?
P1 C12 1.851(4) . ?
P1 C9 1.862(4) . ?
P2 C21 1.838(3) . ?
P2 C24 1.844(3) . ?
P2 C18 1.849(3) . ?
P3 C33 1.838(3) . ?
P3 C27 1.848(4) . ?
P3 C30 1.852(3) . ?
O1 C1 1.215(5) . ?
C1 C2 1.513(6) . ?
C2 C3 1.471(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.378(5) . ?
C3 C4 1.428(6) . ?
C4 C5 1.394(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.339(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.340(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.347(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C11 1.512(5) . ?
C9 C10 1.528(5) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.510(5) . ?
C12 C14 1.515(5) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.514(6) . ?
C15 C16 1.528(5) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.509(5) . ?
C18 C19 1.532(5) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.525(5) . ?
C21 C22 1.526(5) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.511(5) . ?
C24 C25 1.519(5) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.523(5) . ?
C27 C28 1.523(5) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.509(5) . ?
C30 C32 1.521(5) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C35 1.509(5) . ?
C33 C34 1.518(5) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
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
S3 Fe1 Fe2 S2 158.42(4) . . . . ?
S1 Fe1 Fe2 S2 58.84(6) . . . . ?
S4 Fe1 Fe2 S2 -102.71(4) . . . . ?
Fe3 Fe1 Fe2 S2 -66.23(3) . . . . ?
Fe4 Fe1 Fe2 S2 -136.36(3) . . . . ?
S1 Fe1 Fe2 S3 -99.58(6) . . . . ?
S4 Fe1 Fe2 S3 98.87(4) . . . . ?
S2 Fe1 Fe2 S3 -158.42(4) . . . . ?
Fe3 Fe1 Fe2 S3 135.35(3) . . . . ?
Fe4 Fe1 Fe2 S3 65.22(3) . . . . ?
S3 Fe1 Fe2 S5 -100.95(4) . . . . ?
S1 Fe1 Fe2 S5 159.47(6) . . . . ?
S4 Fe1 Fe2 S5 -2.08(4) . . . . ?
S2 Fe1 Fe2 S5 100.63(4) . . . . ?
Fe3 Fe1 Fe2 S5 34.40(3) . . . . ?
Fe4 Fe1 Fe2 S5 -35.73(3) . . . . ?
S3 Fe1 Fe2 P1 76.59(5) . . . . ?
S1 Fe1 Fe2 P1 -22.99(8) . . . . ?
S4 Fe1 Fe2 P1 175.46(5) . . . . ?
S2 Fe1 Fe2 P1 -81.83(5) . . . . ?
Fe3 Fe1 Fe2 P1 -148.06(5) . . . . ?
Fe4 Fe1 Fe2 P1 141.81(5) . . . . ?
S3 Fe1 Fe2 Fe3 -135.35(3) . . . . ?
S1 Fe1 Fe2 Fe3 125.07(6) . . . . ?
S4 Fe1 Fe2 Fe3 -36.48(3) . . . . ?
S2 Fe1 Fe2 Fe3 66.23(3) . . . . ?
Fe4 Fe1 Fe2 Fe3 -70.126(19) . . . . ?
S3 Fe1 Fe2 Fe4 -65.22(3) . . . . ?
S1 Fe1 Fe2 Fe4 -164.80(6) . . . . ?
S4 Fe1 Fe2 Fe4 33.65(3) . . . . ?
S2 Fe1 Fe2 Fe4 136.36(3) . . . . ?
Fe3 Fe1 Fe2 Fe4 70.13(2) . . . . ?
S3 Fe1 Fe3 S5 -0.23(4) . . . . ?
S1 Fe1 Fe3 S5 -170.05(5) . . . . ?
S4 Fe1 Fe3 S5 98.46(4) . . . . ?
S2 Fe1 Fe3 S5 -98.86(4) . . . . ?
Fe2 Fe1 Fe3 S5 -36.00(3) . . . . ?
Fe4 Fe1 Fe3 S5 35.71(3) . . . . ?
S3 Fe1 Fe3 S2 98.64(4) . . . . ?
S1 Fe1 Fe3 S2 -71.19(5) . . . . ?
S4 Fe1 Fe3 S2 -162.68(4) . . . . ?
Fe2 Fe1 Fe3 S2 62.86(3) . . . . ?
Fe4 Fe1 Fe3 S2 134.58(3) . . . . ?
S3 Fe1 Fe3 S4 -98.69(4) . . . . ?
S1 Fe1 Fe3 S4 91.49(5) . . . . ?
S2 Fe1 Fe3 S4 162.68(4) . . . . ?
Fe2 Fe1 Fe3 S4 -134.46(3) . . . . ?
Fe4 Fe1 Fe3 S4 -62.75(3) . . . . ?
S3 Fe1 Fe3 P2 178.22(4) . . . . ?
S1 Fe1 Fe3 P2 8.39(7) . . . . ?
S4 Fe1 Fe3 P2 -83.10(5) . . . . ?
S2 Fe1 Fe3 P2 79.58(5) . . . . ?
Fe2 Fe1 Fe3 P2 142.44(4) . . . . ?
Fe4 Fe1 Fe3 P2 -145.84(4) . . . . ?
S3 Fe1 Fe3 Fe2 35.77(3) . . . . ?
S1 Fe1 Fe3 Fe2 -134.05(5) . . . . ?
S4 Fe1 Fe3 Fe2 134.46(3) . . . . ?
S2 Fe1 Fe3 Fe2 -62.86(3) . . . . ?
Fe4 Fe1 Fe3 Fe2 71.714(19) . . . . ?
S3 Fe1 Fe3 Fe4 -35.94(3) . . . . ?
S1 Fe1 Fe3 Fe4 154.23(5) . . . . ?
S4 Fe1 Fe3 Fe4 62.75(3) . . . . ?
S2 Fe1 Fe3 Fe4 -134.58(3) . . . . ?
Fe2 Fe1 Fe3 Fe4 -71.714(19) . . . . ?
S2 Fe2 Fe3 S5 -157.27(4) . . . . ?
S3 Fe2 Fe3 S5 101.26(4) . . . . ?
P1 Fe2 Fe3 S5 -87.96(7) . . . . ?
Fe1 Fe2 Fe3 S5 135.97(3) . . . . ?
Fe4 Fe2 Fe3 S5 65.36(3) . . . . ?
S3 Fe2 Fe3 S2 -101.47(4) . . . . ?
S5 Fe2 Fe3 S2 157.27(4) . . . . ?
P1 Fe2 Fe3 S2 69.31(7) . . . . ?
Fe1 Fe2 Fe3 S2 -66.76(3) . . . . ?
Fe4 Fe2 Fe3 S2 -137.37(3) . . . . ?
S2 Fe2 Fe3 S4 103.71(4) . . . . ?
S3 Fe2 Fe3 S4 2.25(4) . . . . ?
S5 Fe2 Fe3 S4 -99.02(4) . . . . ?
P1 Fe2 Fe3 S4 173.03(6) . . . . ?
Fe1 Fe2 Fe3 S4 36.95(3) . . . . ?
Fe4 Fe2 Fe3 S4 -33.65(3) . . . . ?
S2 Fe2 Fe3 P2 -65.50(6) . . . . ?
S3 Fe2 Fe3 P2 -166.97(5) . . . . ?
S5 Fe2 Fe3 P2 91.77(6) . . . . ?
P1 Fe2 Fe3 P2 3.81(9) . . . . ?
Fe1 Fe2 Fe3 P2 -132.27(6) . . . . ?
Fe4 Fe2 Fe3 P2 157.13(6) . . . . ?
S2 Fe2 Fe3 Fe1 66.76(3) . . . . ?
S3 Fe2 Fe3 Fe1 -34.70(3) . . . . ?
S5 Fe2 Fe3 Fe1 -135.97(3) . . . . ?
P1 Fe2 Fe3 Fe1 136.08(6) . . . . ?
Fe4 Fe2 Fe3 Fe1 -70.60(2) . . . . ?
S2 Fe2 Fe3 Fe4 137.37(3) . . . . ?
S3 Fe2 Fe3 Fe4 35.90(3) . . . . ?
S5 Fe2 Fe3 Fe4 -65.36(3) . . . . ?
P1 Fe2 Fe3 Fe4 -153.32(6) . . . . ?
Fe1 Fe2 Fe3 Fe4 70.60(2) . . . . ?
S5 Fe3 Fe4 S4 157.19(4) . . . . ?
S2 Fe3 Fe4 S4 -103.57(4) . . . . ?
P2 Fe3 Fe4 S4 67.13(6) . . . . ?
Fe1 Fe3 Fe4 S4 -66.57(3) . . . . ?
Fe2 Fe3 Fe4 S4 -137.22(3) . . . . ?
S5 Fe3 Fe4 S3 -101.43(4) . . . . ?
S2 Fe3 Fe4 S3 -2.19(4) . . . . ?
S4 Fe3 Fe4 S3 101.38(4) . . . . ?
P2 Fe3 Fe4 S3 168.50(5) . . . . ?
Fe1 Fe3 Fe4 S3 34.81(3) . . . . ?
Fe2 Fe3 Fe4 S3 -35.85(3) . . . . ?
S2 Fe3 Fe4 S5 99.25(4) . . . . ?
S4 Fe3 Fe4 S5 -157.19(4) . . . . ?
P2 Fe3 Fe4 S5 -90.06(6) . . . . ?
Fe1 Fe3 Fe4 S5 136.25(3) . . . . ?
Fe2 Fe3 Fe4 S5 65.59(3) . . . . ?
S5 Fe3 Fe4 P3 84.41(6) . . . . ?
S2 Fe3 Fe4 P3 -176.34(5) . . . . ?
S4 Fe3 Fe4 P3 -72.78(6) . . . . ?
P2 Fe3 Fe4 P3 -5.65(9) . . . . ?
Fe1 Fe3 Fe4 P3 -139.34(6) . . . . ?
Fe2 Fe3 Fe4 P3 150.00(6) . . . . ?
S5 Fe3 Fe4 Fe1 -136.25(3) . . . . ?
S2 Fe3 Fe4 Fe1 -37.00(3) . . . . ?
S4 Fe3 Fe4 Fe1 66.57(3) . . . . ?
P2 Fe3 Fe4 Fe1 133.69(6) . . . . ?
Fe2 Fe3 Fe4 Fe1 -70.657(19) . . . . ?
S5 Fe3 Fe4 Fe2 -65.59(3) . . . . ?
S2 Fe3 Fe4 Fe2 33.66(3) . . . . ?
S4 Fe3 Fe4 Fe2 137.22(3) . . . . ?
P2 Fe3 Fe4 Fe2 -155.65(6) . . . . ?
Fe1 Fe3 Fe4 Fe2 70.657(19) . . . . ?
S3 Fe1 Fe4 S4 -158.15(4) . . . . ?
S1 Fe1 Fe4 S4 -66.23(9) . . . . ?
S2 Fe1 Fe4 S4 102.85(4) . . . . ?
Fe3 Fe1 Fe4 S4 66.75(3) . . . . ?
Fe2 Fe1 Fe4 S4 136.57(3) . . . . ?
S1 Fe1 Fe4 S3 91.93(9) . . . . ?
S4 Fe1 Fe4 S3 158.15(4) . . . . ?
S2 Fe1 Fe4 S3 -98.99(4) . . . . ?
Fe3 Fe1 Fe4 S3 -135.09(3) . . . . ?
Fe2 Fe1 Fe4 S3 -65.28(3) . . . . ?
S3 Fe1 Fe4 S5 100.98(4) . . . . ?
S1 Fe1 Fe4 S5 -167.09(8) . . . . ?
S4 Fe1 Fe4 S5 -100.87(4) . . . . ?
S2 Fe1 Fe4 S5 1.99(4) . . . . ?
Fe3 Fe1 Fe4 S5 -34.11(3) . . . . ?
Fe2 Fe1 Fe4 S5 35.70(3) . . . . ?
S3 Fe1 Fe4 P3 -78.63(5) . . . . ?
S1 Fe1 Fe4 P3 13.29(11) . . . . ?
S4 Fe1 Fe4 P3 79.52(5) . . . . ?
S2 Fe1 Fe4 P3 -177.63(5) . . . . ?
Fe3 Fe1 Fe4 P3 146.27(5) . . . . ?
Fe2 Fe1 Fe4 P3 -143.91(5) . . . . ?
S3 Fe1 Fe4 Fe3 135.09(3) . . . . ?
S1 Fe1 Fe4 Fe3 -132.98(8) . . . . ?
S4 Fe1 Fe4 Fe3 -66.75(3) . . . . ?
S2 Fe1 Fe4 Fe3 36.10(3) . . . . ?
Fe2 Fe1 Fe4 Fe3 69.82(2) . . . . ?
S3 Fe1 Fe4 Fe2 65.28(3) . . . . ?
S1 Fe1 Fe4 Fe2 157.20(9) . . . . ?
S4 Fe1 Fe4 Fe2 -136.57(3) . . . . ?
S2 Fe1 Fe4 Fe2 -33.72(3) . . . . ?
Fe3 Fe1 Fe4 Fe2 -69.82(2) . . . . ?
S2 Fe2 Fe4 S4 0.24(4) . . . . ?
S3 Fe2 Fe4 S4 -99.32(4) . . . . ?
S5 Fe2 Fe4 S4 99.23(4) . . . . ?
P1 Fe2 Fe4 S4 -168.80(5) . . . . ?
Fe3 Fe2 Fe4 S4 34.92(3) . . . . ?
Fe1 Fe2 Fe4 S4 -35.35(3) . . . . ?
S2 Fe2 Fe4 S3 99.57(4) . . . . ?
S5 Fe2 Fe4 S3 -161.44(4) . . . . ?
P1 Fe2 Fe4 S3 -69.47(6) . . . . ?
Fe3 Fe2 Fe4 S3 134.24(3) . . . . ?
Fe1 Fe2 Fe4 S3 63.97(3) . . . . ?
S2 Fe2 Fe4 S5 -98.99(4) . . . . ?
S3 Fe2 Fe4 S5 161.44(4) . . . . ?
P1 Fe2 Fe4 S5 91.97(6) . . . . ?
Fe3 Fe2 Fe4 S5 -64.31(3) . . . . ?
Fe1 Fe2 Fe4 S5 -134.58(3) . . . . ?
S2 Fe2 Fe4 P3 174.01(5) . . . . ?
S3 Fe2 Fe4 P3 74.45(6) . . . . ?
S5 Fe2 Fe4 P3 -87.00(6) . . . . ?
P1 Fe2 Fe4 P3 4.97(9) . . . . ?
Fe3 Fe2 Fe4 P3 -151.31(6) . . . . ?
Fe1 Fe2 Fe4 P3 138.42(6) . . . . ?
S2 Fe2 Fe4 Fe3 -34.67(3) . . . . ?
S3 Fe2 Fe4 Fe3 -134.24(3) . . . . ?
S5 Fe2 Fe4 Fe3 64.31(3) . . . . ?
P1 Fe2 Fe4 Fe3 156.29(6) . . . . ?
Fe1 Fe2 Fe4 Fe3 -70.27(2) . . . . ?
S2 Fe2 Fe4 Fe1 35.59(3) . . . . ?
S3 Fe2 Fe4 Fe1 -63.97(3) . . . . ?
S5 Fe2 Fe4 Fe1 134.58(3) . . . . ?
P1 Fe2 Fe4 Fe1 -133.45(6) . . . . ?
Fe3 Fe2 Fe4 Fe1 70.27(2) . . . . ?
S3 Fe1 S1 C1 39.64(17) . . . . ?
S4 Fe1 S1 C1 -88.05(17) . . . . ?
S2 Fe1 S1 C1 155.79(16) . . . . ?
Fe3 Fe1 S1 C1 -152.20(16) . . . . ?
Fe2 Fe1 S1 C1 111.94(17) . . . . ?
Fe4 Fe1 S1 C1 -35.2(2) . . . . ?
S3 Fe2 S2 Fe3 92.13(4) . . . . ?
S5 Fe2 S2 Fe3 -18.61(3) . . . . ?
P1 Fe2 S2 Fe3 -149.80(3) . . . . ?
Fe1 Fe2 S2 Fe3 74.45(3) . . . . ?
Fe4 Fe2 S2 Fe3 36.75(3) . . . . ?
S3 Fe2 S2 Fe1 17.69(3) . . . . ?
S5 Fe2 S2 Fe1 -93.06(3) . . . . ?
P1 Fe2 S2 Fe1 135.75(3) . . . . ?
Fe3 Fe2 S2 Fe1 -74.45(3) . . . . ?
Fe4 Fe2 S2 Fe1 -37.70(3) . . . . ?
S5 Fe3 S2 Fe2 19.18(3) . . . . ?
S4 Fe3 S2 Fe2 -92.38(4) . . . . ?
P2 Fe3 S2 Fe2 147.46(3) . . . . ?
Fe1 Fe3 S2 Fe2 -77.43(3) . . . . ?
Fe4 Fe3 S2 Fe2 -37.71(3) . . . . ?
S5 Fe3 S2 Fe1 96.61(3) . . . . ?
S4 Fe3 S2 Fe1 -14.95(3) . . . . ?
P2 Fe3 S2 Fe1 -135.11(3) . . . . ?
Fe2 Fe3 S2 Fe1 77.43(3) . . . . ?
Fe4 Fe3 S2 Fe1 39.72(3) . . . . ?
S3 Fe1 S2 Fe2 -17.96(4) . . . . ?
S1 Fe1 S2 Fe2 -146.80(4) . . . . ?
S4 Fe1 S2 Fe2 91.54(4) . . . . ?
Fe3 Fe1 S2 Fe2 76.81(3) . . . . ?
Fe4 Fe1 S2 Fe2 37.91(3) . . . . ?
S3 Fe1 S2 Fe3 -94.77(4) . . . . ?
S1 Fe1 S2 Fe3 136.39(4) . . . . ?
S4 Fe1 S2 Fe3 14.73(3) . . . . ?
Fe2 Fe1 S2 Fe3 -76.81(3) . . . . ?
Fe4 Fe1 S2 Fe3 -38.90(3) . . . . ?
S1 Fe1 S3 Fe2 133.16(4) . . . . ?
S4 Fe1 S3 Fe2 -94.47(3) . . . . ?
S2 Fe1 S3 Fe2 17.38(3) . . . . ?
Fe3 Fe1 S3 Fe2 -38.28(3) . . . . ?
Fe4 Fe1 S3 Fe2 -76.85(3) . . . . ?
S1 Fe1 S3 Fe4 -149.98(4) . . . . ?
S4 Fe1 S3 Fe4 -17.61(3) . . . . ?
S2 Fe1 S3 Fe4 94.23(3) . . . . ?
Fe3 Fe1 S3 Fe4 38.57(3) . . . . ?
Fe2 Fe1 S3 Fe4 76.85(3) . . . . ?
S2 Fe2 S3 Fe1 -18.26(4) . . . . ?
S5 Fe2 S3 Fe1 92.22(4) . . . . ?
P1 Fe2 S3 Fe1 -137.10(3) . . . . ?
Fe3 Fe2 S3 Fe1 38.00(3) . . . . ?
Fe4 Fe2 S3 Fe1 76.82(3) . . . . ?
S2 Fe2 S3 Fe4 -95.08(4) . . . . ?
S5 Fe2 S3 Fe4 15.40(3) . . . . ?
P1 Fe2 S3 Fe4 146.08(3) . . . . ?
Fe3 Fe2 S3 Fe4 -38.83(3) . . . . ?
Fe1 Fe2 S3 Fe4 -76.82(3) . . . . ?
S4 Fe4 S3 Fe1 18.43(3) . . . . ?
S5 Fe4 S3 Fe1 -92.09(3) . . . . ?
P3 Fe4 S3 Fe1 138.56(3) . . . . ?
Fe3 Fe4 S3 Fe1 -38.08(3) . . . . ?
Fe2 Fe4 S3 Fe1 -76.70(3) . . . . ?
S4 Fe4 S3 Fe2 95.12(3) . . . . ?
S5 Fe4 S3 Fe2 -15.39(4) . . . . ?
P3 Fe4 S3 Fe2 -144.74(3) . . . . ?
Fe3 Fe4 S3 Fe2 38.62(3) . . . . ?
Fe1 Fe4 S3 Fe2 76.70(3) . . . . ?
S3 Fe4 S4 Fe3 -92.01(4) . . . . ?
S5 Fe4 S4 Fe3 18.65(3) . . . . ?
P3 Fe4 S4 Fe3 147.00(3) . . . . ?
Fe1 Fe4 S4 Fe3 -74.14(3) . . . . ?
Fe2 Fe4 S4 Fe3 -36.70(3) . . . . ?
S3 Fe4 S4 Fe1 -17.86(3) . . . . ?
S5 Fe4 S4 Fe1 92.79(3) . . . . ?
P3 Fe4 S4 Fe1 -138.86(3) . . . . ?
Fe3 Fe4 S4 Fe1 74.14(3) . . . . ?
Fe2 Fe4 S4 Fe1 37.45(3) . . . . ?
S5 Fe3 S4 Fe4 -19.18(4) . . . . ?
S2 Fe3 S4 Fe4 92.58(4) . . . . ?
P2 Fe3 S4 Fe4 -148.64(3) . . . . ?
Fe1 Fe3 S4 Fe4 77.59(3) . . . . ?
Fe2 Fe3 S4 Fe4 37.80(3) . . . . ?
S5 Fe3 S4 Fe1 -96.77(4) . . . . ?
S2 Fe3 S4 Fe1 14.98(3) . . . . ?
P2 Fe3 S4 Fe1 133.77(3) . . . . ?
Fe2 Fe3 S4 Fe1 -39.80(3) . . . . ?
Fe4 Fe3 S4 Fe1 -77.59(3) . . . . ?
S3 Fe1 S4 Fe4 18.17(3) . . . . ?
S1 Fe1 S4 Fe4 154.80(4) . . . . ?
S2 Fe1 S4 Fe4 -91.33(3) . . . . ?
Fe3 Fe1 S4 Fe4 -76.70(3) . . . . ?
Fe2 Fe1 S4 Fe4 -37.76(3) . . . . ?
S3 Fe1 S4 Fe3 94.87(3) . . . . ?
S1 Fe1 S4 Fe3 -128.50(4) . . . . ?
S2 Fe1 S4 Fe3 -14.63(3) . . . . ?
Fe2 Fe1 S4 Fe3 38.94(3) . . . . ?
Fe4 Fe1 S4 Fe3 76.70(3) . . . . ?
S2 Fe3 S5 Fe2 -18.58(3) . . . . ?
S4 Fe3 S5 Fe2 95.77(3) . . . . ?
P2 Fe3 S5 Fe2 -140.07(3) . . . . ?
Fe1 Fe3 S5 Fe2 38.72(3) . . . . ?
Fe4 Fe3 S5 Fe2 77.18(3) . . . . ?
S2 Fe3 S5 Fe4 -95.77(3) . . . . ?
S4 Fe3 S5 Fe4 18.58(3) . . . . ?
P2 Fe3 S5 Fe4 142.75(3) . . . . ?
Fe1 Fe3 S5 Fe4 -38.47(3) . . . . ?
Fe2 Fe3 S5 Fe4 -77.18(3) . . . . ?
S2 Fe2 S5 Fe3 19.09(3) . . . . ?
S3 Fe2 S5 Fe3 -91.72(4) . . . . ?
P1 Fe2 S5 Fe3 144.32(4) . . . . ?
Fe1 Fe2 S5 Fe3 -37.57(3) . . . . ?
Fe4 Fe2 S5 Fe3 -76.33(3) . . . . ?
S2 Fe2 S5 Fe4 95.42(3) . . . . ?
S3 Fe2 S5 Fe4 -15.39(3) . . . . ?
P1 Fe2 S5 Fe4 -139.36(4) . . . . ?
Fe3 Fe2 S5 Fe4 76.33(3) . . . . ?
Fe1 Fe2 S5 Fe4 38.76(3) . . . . ?
S4 Fe4 S5 Fe3 -19.25(3) . . . . ?
S3 Fe4 S5 Fe3 91.32(4) . . . . ?
P3 Fe4 S5 Fe3 -143.02(4) . . . . ?
Fe1 Fe4 S5 Fe3 37.26(3) . . . . ?
Fe2 Fe4 S5 Fe3 75.94(3) . . . . ?
S4 Fe4 S5 Fe2 -95.19(4) . . . . ?
S3 Fe4 S5 Fe2 15.39(3) . . . . ?
P3 Fe4 S5 Fe2 141.05(4) . . . . ?
Fe3 Fe4 S5 Fe2 -75.94(3) . . . . ?
Fe1 Fe4 S5 Fe2 -38.68(3) . . . . ?
S2 Fe2 P1 C15 172.22(15) . . . . ?
S3 Fe2 P1 C15 -72.24(15) . . . . ?
S5 Fe2 P1 C15 49.72(15) . . . . ?
Fe3 Fe2 P1 C15 117.38(15) . . . . ?
Fe1 Fe2 P1 C15 -127.48(15) . . . . ?
Fe4 Fe2 P1 C15 -19.19(16) . . . . ?
S2 Fe2 P1 C12 -69.38(14) . . . . ?
S3 Fe2 P1 C12 46.16(14) . . . . ?
S5 Fe2 P1 C12 168.11(13) . . . . ?
Fe3 Fe2 P1 C12 -124.22(14) . . . . ?
Fe1 Fe2 P1 C12 -9.08(15) . . . . ?
Fe4 Fe2 P1 C12 99.21(14) . . . . ?
S2 Fe2 P1 C9 47.53(14) . . . . ?
S3 Fe2 P1 C9 163.07(13) . . . . ?
S5 Fe2 P1 C9 -74.97(14) . . . . ?
Fe3 Fe2 P1 C9 -7.31(16) . . . . ?
Fe1 Fe2 P1 C9 107.83(14) . . . . ?
Fe4 Fe2 P1 C9 -143.88(13) . . . . ?
S5 Fe3 P2 C21 65.71(13) . . . . ?
S2 Fe3 P2 C21 -54.08(12) . . . . ?
S4 Fe3 P2 C21 -173.04(12) . . . . ?
Fe1 Fe3 P2 C21 -112.56(12) . . . . ?
Fe2 Fe3 P2 C21 -4.27(14) . . . . ?
Fe4 Fe3 P2 C21 135.47(12) . . . . ?
S5 Fe3 P2 C24 -51.42(12) . . . . ?
S2 Fe3 P2 C24 -171.20(12) . . . . ?
S4 Fe3 P2 C24 69.84(12) . . . . ?
Fe1 Fe3 P2 C24 130.31(12) . . . . ?
Fe2 Fe3 P2 C24 -121.39(12) . . . . ?
Fe4 Fe3 P2 C24 18.35(13) . . . . ?
S5 Fe3 P2 C18 -171.01(12) . . . . ?
S2 Fe3 P2 C18 69.21(12) . . . . ?
S4 Fe3 P2 C18 -49.75(12) . . . . ?
Fe1 Fe3 P2 C18 10.73(13) . . . . ?
Fe2 Fe3 P2 C18 119.02(12) . . . . ?
Fe4 Fe3 P2 C18 -101.24(13) . . . . ?
S4 Fe4 P3 C33 -80.42(13) . . . . ?
S3 Fe4 P3 C33 162.76(13) . . . . ?
S5 Fe4 P3 C33 40.47(14) . . . . ?
Fe3 Fe4 P3 C33 -23.45(15) . . . . ?
Fe1 Fe4 P3 C33 -139.95(13) . . . . ?
Fe2 Fe4 P3 C33 106.07(14) . . . . ?
S4 Fe4 P3 C27 153.10(14) . . . . ?
S3 Fe4 P3 C27 36.28(14) . . . . ?
S5 Fe4 P3 C27 -86.01(14) . . . . ?
Fe3 Fe4 P3 C27 -149.93(14) . . . . ?
Fe1 Fe4 P3 C27 93.57(14) . . . . ?
Fe2 Fe4 P3 C27 -20.41(15) . . . . ?
S4 Fe4 P3 C30 35.18(12) . . . . ?
S3 Fe4 P3 C30 -81.64(12) . . . . ?
S5 Fe4 P3 C30 156.07(12) . . . . ?
Fe3 Fe4 P3 C30 92.15(13) . . . . ?
Fe1 Fe4 P3 C30 -24.35(13) . . . . ?
Fe2 Fe4 P3 C30 -138.33(12) . . . . ?
Fe1 S1 C1 O1 -157.9(4) . . . . ?
Fe1 S1 C1 C2 22.2(4) . . . . ?
O1 C1 C2 C3 -24.3(6) . . . . ?
S1 C1 C2 C3 155.6(3) . . . . ?
C1 C2 C3 C8 -106.5(5) . . . . ?
C1 C2 C3 C4 74.2(5) . . . . ?
C8 C3 C4 C5 -1.4(5) . . . . ?
C2 C3 C4 C5 178.0(4) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
C4 C5 C6 C7 -1.8(6) . . . . ?
C5 C6 C7 C8 0.9(6) . . . . ?
C6 C7 C8 C3 -0.3(6) . . . . ?
C4 C3 C8 C7 0.6(5) . . . . ?
C2 C3 C8 C7 -178.8(4) . . . . ?
C15 P1 C9 C11 -99.1(3) . . . . ?
C12 P1 C9 C11 150.3(3) . . . . ?
Fe2 P1 C9 C11 30.4(3) . . . . ?
C15 P1 C9 C10 28.2(3) . . . . ?
C12 P1 C9 C10 -82.5(3) . . . . ?
Fe2 P1 C9 C10 157.6(3) . . . . ?
C15 P1 C12 C13 171.9(3) . . . . ?
C9 P1 C12 C13 -75.1(3) . . . . ?
Fe2 P1 C12 C13 46.2(3) . . . . ?
C15 P1 C12 C14 -60.0(3) . . . . ?
C9 P1 C12 C14 53.0(3) . . . . ?
Fe2 P1 C12 C14 174.3(2) . . . . ?
C12 P1 C15 C17 -52.9(3) . . . . ?
C9 P1 C15 C17 -164.2(3) . . . . ?
Fe2 P1 C15 C17 68.7(3) . . . . ?
C12 P1 C15 C16 -177.0(3) . . . . ?
C9 P1 C15 C16 71.7(3) . . . . ?
Fe2 P1 C15 C16 -55.4(3) . . . . ?
C21 P2 C18 C20 -33.6(3) . . . . ?
C24 P2 C18 C20 78.9(3) . . . . ?
Fe3 P2 C18 C20 -159.5(2) . . . . ?
C21 P2 C18 C19 94.0(3) . . . . ?
C24 P2 C18 C19 -153.5(2) . . . . ?
Fe3 P2 C18 C19 -31.8(3) . . . . ?
C24 P2 C21 C23 60.1(3) . . . . ?
C18 P2 C21 C23 173.1(2) . . . . ?
Fe3 P2 C21 C23 -59.7(3) . . . . ?
C24 P2 C21 C22 -176.0(2) . . . . ?
C18 P2 C21 C22 -63.0(3) . . . . ?
Fe3 P2 C21 C22 64.2(3) . . . . ?
C21 P2 C24 C26 49.5(3) . . . . ?
C18 P2 C24 C26 -64.4(3) . . . . ?
Fe3 P2 C24 C26 170.9(2) . . . . ?
C21 P2 C24 C25 177.1(2) . . . . ?
C18 P2 C24 C25 63.1(3) . . . . ?
Fe3 P2 C24 C25 -61.5(3) . . . . ?
C33 P3 C27 C29 38.0(3) . . . . ?
C30 P3 C27 C29 -74.4(3) . . . . ?
Fe4 P3 C27 C29 167.7(2) . . . . ?
C33 P3 C27 C28 -89.3(3) . . . . ?
C30 P3 C27 C28 158.3(3) . . . . ?
Fe4 P3 C27 C28 40.4(3) . . . . ?
C33 P3 C30 C31 -172.9(3) . . . . ?
C27 P3 C30 C31 -57.7(3) . . . . ?
Fe4 P3 C30 C31 64.7(3) . . . . ?
C33 P3 C30 C32 -44.8(3) . . . . ?
C27 P3 C30 C32 70.4(3) . . . . ?
Fe4 P3 C30 C32 -167.2(2) . . . . ?
C27 P3 C33 C35 -175.7(2) . . . . ?
C30 P3 C33 C35 -61.7(3) . . . . ?
Fe4 P3 C33 C35 55.3(3) . . . . ?
C27 P3 C33 C34 61.7(3) . . . . ?
C30 P3 C33 C34 175.7(3) . . . . ?
Fe4 P3 C33 C34 -67.3(3) . . . . ?
