#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317195.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_4317195
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         'C36 H84 Fe4 P3 S5 Si'
_chemical_formula_sum            'C36 H84 Fe4 P3 S5 Si'
_chemical_formula_weight         1021.73
_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                99.753(5)
_cell_angle_beta                 103.788(4)
_cell_angle_gamma                106.327(4)
_cell_formula_units_Z            2
_cell_length_a                   10.890(3)
_cell_length_b                   13.723(4)
_cell_length_c                   18.892(6)
_cell_measurement_reflns_used    6505
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.29
_cell_volume                     2545.3(13)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18147
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.8675
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.173
_refine_diff_density_min         -2.094
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         12008
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0729
_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)+(0.0843P)²+12.6014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                9724
_reflns_number_total             12008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101702b_si_001_16.cif
_cod_data_source_block           LD123
_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_original_cell_volume        2545.3(14)
_cod_database_code               4317195
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 0.01188(6) 0.56230(5) 0.26967(4) 0.02367(15) Uani 1 1 d . B .
Fe3 Fe 0.17436(7) 0.72069(5) 0.39240(4) 0.02710(16) Uani 1 1 d . . .
Fe2 Fe 0.13046(7) 0.75267(5) 0.25455(4) 0.02787(16) Uani 1 1 d . B .
Fe4 Fe 0.28247(7) 0.63519(6) 0.29374(4) 0.02999(17) Uani 1 1 d . B .
S1 S -0.02219(11) 0.71701(9) 0.31886(7) 0.0298(2) Uani 1 1 d . B .
S2 S 0.12695(12) 0.59905(10) 0.18311(6) 0.0307(2) Uani 1 1 d . . .
S3 S 0.17259(13) 0.55111(10) 0.36671(7) 0.0323(3) Uani 1 1 d . B .
S4 S 0.33023(12) 0.81226(10) 0.34321(7) 0.0337(3) Uani 1 1 d . B .
S5 S -0.19968(12) 0.44148(10) 0.22341(8) 0.0358(3) Uani 1 1 d . . .
Si1 Si -0.20401(14) 0.30273(10) 0.15249(8) 0.0337(3) Uani 1 1 d . A .
C1 C -0.0347(5) 0.2845(4) 0.1808(3) 0.0328(10) Uani 1 1 d . . .
H1A H 0.0321 0.3528 0.1869 0.039 Uiso 1 1 calc R C .
C2 C -0.0100(6) 0.2060(5) 0.1225(3) 0.0452(13) Uani 1 1 d . C .
H2A H 0.0780 0.2022 0.1418 0.068 Uiso 1 1 calc R . .
H2B H -0.0165 0.2285 0.0767 0.068 Uiso 1 1 calc R . .
H2C H -0.0760 0.1379 0.1124 0.068 Uiso 1 1 calc R . .
C3 C -0.0045(6) 0.2598(4) 0.2580(3) 0.0421(12) Uani 1 1 d . C .
H3A H 0.0820 0.2512 0.2704 0.063 Uiso 1 1 calc R . .
H3B H -0.0720 0.1962 0.2563 0.063 Uiso 1 1 calc R . .
H3C H -0.0046 0.3165 0.2955 0.063 Uiso 1 1 calc R . .
C4 C -0.3360(6) 0.1887(4) 0.1671(4) 0.0510(15) Uani 1 1 d D . .
H4A H -0.2983 0.1837 0.2171 0.061 Uiso 1 1 d R A .
C5 C -0.4665(7) 0.2077(6) 0.1683(6) 0.075(2) Uani 1 1 d . A .
H5A H -0.5264 0.1474 0.1765 0.113 Uiso 1 1 calc R . .
H5B H -0.5072 0.2194 0.1210 0.113 Uiso 1 1 calc R . .
H5C H -0.4482 0.2682 0.2083 0.113 Uiso 1 1 calc R . .
C6 C -0.355(3) 0.0775(13) 0.1202(19) 0.071(6) Uani 0.59(5) 1 d PD A 1
H6A H -0.4213 0.0254 0.1316 0.106 Uiso 0.59(5) 1 calc PR A 1
H6B H -0.2709 0.0644 0.1327 0.106 Uiso 0.59(5) 1 calc PR A 1
H6C H -0.3828 0.0743 0.0674 0.106 Uiso 0.59(5) 1 calc PR A 1
C6B C -0.379(5) 0.094(2) 0.0967(16) 0.071(6) Uani 0.41(5) 1 d PD A 2
H6BA H -0.4452 0.0349 0.1026 0.106 Uiso 0.41(5) 1 calc PR A 2
H6BB H -0.3024 0.0751 0.0923 0.106 Uiso 0.41(5) 1 calc PR A 2
H6BC H -0.4170 0.1131 0.0521 0.106 Uiso 0.41(5) 1 calc PR A 2
C7 C -0.2480(7) 0.3062(5) 0.0500(3) 0.0501(15) Uani 1 1 d . . .
H7A H -0.2540 0.2379 0.0208 0.060 Uiso 1 1 calc R A .
C8 C -0.3852(9) 0.3194(9) 0.0209(5) 0.092(3) Uani 1 1 d . A .
H8A H -0.4022 0.3204 -0.0312 0.139 Uiso 1 1 calc R . .
H8B H -0.3850 0.3841 0.0498 0.139 Uiso 1 1 calc R . .
H8C H -0.4541 0.2618 0.0259 0.139 Uiso 1 1 calc R . .
C9 C -0.1408(8) 0.3887(5) 0.0331(3) 0.0587(18) Uani 1 1 d . A .
H9A H -0.1681 0.3867 -0.0195 0.088 Uiso 1 1 calc R . .
H9B H -0.0578 0.3747 0.0456 0.088 Uiso 1 1 calc R . .
H9C H -0.1288 0.4568 0.0625 0.088 Uiso 1 1 calc R . .
P1 P 0.05936(16) 0.85485(10) 0.17273(8) 0.0420(4) Uani 1 1 d . . .
C11 C 0.0701(7) 0.9861(4) 0.2236(4) 0.0582(19) Uani 1 1 d D B .
H11A H 0.0484 1.0253 0.1864 0.070 Uiso 1 1 calc R . .
C12 C -0.0340(9) 0.9753(5) 0.2680(5) 0.072(2) Uani 1 1 d D . .
H12A H -0.0279 1.0438 0.2939 0.108 Uiso 1 1 calc R B .
H12B H -0.0157 0.9355 0.3039 0.108 Uiso 1 1 calc R . .
H12C H -0.1227 0.9400 0.2335 0.108 Uiso 1 1 calc R . .
C13 C 0.2106(8) 1.0471(5) 0.2764(4) 0.067(2) Uani 1 1 d . . .
H13A H 0.2129 1.1144 0.3023 0.101 Uiso 1 1 calc R B .
H13B H 0.2732 1.0565 0.2478 0.101 Uiso 1 1 calc R . .
H13C H 0.2346 1.0089 0.3125 0.101 Uiso 1 1 calc R . .
C14 C -0.105(3) 0.793(3) 0.1093(18) 0.043(4) Uani 0.44(7) 1 d P B 1
H14A H -0.1656 0.7864 0.1403 0.051 Uiso 0.44(7) 1 calc PR B 1
C15 C -0.132(3) 0.685(2) 0.0642(14) 0.043(4) Uani 0.44(7) 1 d P B 1
H15A H -0.2232 0.6573 0.0324 0.064 Uiso 0.44(7) 1 calc PR B 1
H15B H -0.1166 0.6414 0.0975 0.064 Uiso 0.44(7) 1 calc PR B 1
H15C H -0.0727 0.6876 0.0335 0.064 Uiso 0.44(7) 1 calc PR B 1
C16 C -0.152(3) 0.8550(19) 0.0524(13) 0.043(4) Uani 0.44(7) 1 d P B 1
H16A H -0.2423 0.8158 0.0215 0.064 Uiso 0.44(7) 1 calc PR B 1
H16B H -0.0940 0.8651 0.0211 0.064 Uiso 0.44(7) 1 calc PR B 1
H16C H -0.1485 0.9220 0.0795 0.064 Uiso 0.44(7) 1 calc PR B 1
C14B C -0.128(3) 0.790(2) 0.120(2) 0.055(6) Uani 0.56(7) 1 d P B 2
H14B H -0.1740 0.7874 0.1582 0.067 Uiso 0.56(7) 1 calc PR B 2
C15B C -0.157(3) 0.6756(15) 0.0795(19) 0.055(6) Uani 0.56(7) 1 d P B 2
H15D H -0.2518 0.6411 0.0582 0.083 Uiso 0.56(7) 1 calc PR B 2
H15E H -0.1211 0.6406 0.1150 0.083 Uiso 0.56(7) 1 calc PR B 2
H15F H -0.1149 0.6735 0.0401 0.083 Uiso 0.56(7) 1 calc PR B 2
C16B C -0.187(3) 0.8509(13) 0.0684(19) 0.055(6) Uani 0.56(7) 1 d P B 2
H16D H -0.2825 0.8182 0.0493 0.083 Uiso 0.56(7) 1 calc PR B 2
H16E H -0.1498 0.8511 0.0270 0.083 Uiso 0.56(7) 1 calc PR B 2
H16F H -0.1652 0.9218 0.0966 0.083 Uiso 0.56(7) 1 calc PR B 2
C17 C 0.161(2) 0.8784(12) 0.1036(8) 0.055(4) Uani 0.53(5) 1 d P B 1
H17A H 0.1188 0.8197 0.0584 0.066 Uiso 0.53(5) 1 calc PR B 1
C18 C 0.151(2) 0.9780(12) 0.0812(8) 0.055(4) Uani 0.53(5) 1 d PR B 1
H18A H 0.2005 0.9925 0.0464 0.083 Uiso 0.53(5) 1 calc PR B 1
H18B H 0.1864 1.0358 0.1253 0.083 Uiso 0.53(5) 1 calc PR B 1
H18C H 0.0580 0.9685 0.0578 0.083 Uiso 0.53(5) 1 calc PR B 1
C19 C 0.297(3) 0.8801(15) 0.1372(13) 0.055(4) Uani 0.53(5) 1 d P B 1
H19A H 0.3468 0.8904 0.1020 0.083 Uiso 0.53(5) 1 calc PR B 1
H19B H 0.2931 0.8146 0.1496 0.083 Uiso 0.53(5) 1 calc PR B 1
H19C H 0.3393 0.9364 0.1821 0.083 Uiso 0.53(5) 1 calc PR B 1
C17B C 0.156(2) 0.8737(15) 0.1086(14) 0.052(4) Uani 0.47(5) 1 d PD B 2
H17B H 0.1076 0.8122 0.0658 0.062 Uiso 0.47(5) 1 calc PR B 2
C18B C 0.181(3) 0.9685(14) 0.0706(12) 0.052(4) Uani 0.47(5) 1 d P B 2
H18D H 0.2350 0.9599 0.0382 0.077 Uiso 0.47(5) 1 calc PR B 2
H18E H 0.2267 1.0331 0.1089 0.077 Uiso 0.47(5) 1 calc PR B 2
H18F H 0.0965 0.9700 0.0415 0.077 Uiso 0.47(5) 1 calc PR B 2
C19B C 0.301(3) 0.8631(18) 0.1386(14) 0.052(4) Uani 0.47(5) 1 d PD B 2
H19D H 0.3498 0.8767 0.1029 0.077 Uiso 0.47(5) 1 calc PR B 2
H19E H 0.2911 0.7933 0.1443 0.077 Uiso 0.47(5) 1 calc PR B 2
H19F H 0.3502 0.9128 0.1863 0.077 Uiso 0.47(5) 1 calc PR B 2
P2 P 0.4650(3) 0.5957(2) 0.2638(2) 0.0349(7) Uani 0.516(5) 1 d P B 1
C21 C 0.5143(10) 0.6601(8) 0.1904(6) 0.0349(7) Uani 0.516(5) 1 d P B 1
H21A H 0.4339 0.6421 0.1473 0.042 Uiso 0.516(5) 1 calc PR B 1
C22 C 0.5655(10) 0.7820(8) 0.2251(6) 0.0349(7) Uani 0.516(5) 1 d P B 1
H22A H 0.5914 0.8176 0.1887 0.052 Uiso 0.516(5) 1 calc PR B 1
H22B H 0.6413 0.8007 0.2691 0.052 Uiso 0.516(5) 1 calc PR B 1
H22C H 0.4949 0.8021 0.2386 0.052 Uiso 0.516(5) 1 calc PR B 1
C23 C 0.6181(9) 0.6289(8) 0.1626(6) 0.0349(7) Uani 0.516(5) 1 d P B 1
H23A H 0.6371 0.6647 0.1249 0.052 Uiso 0.516(5) 1 calc PR B 1
H23B H 0.5856 0.5545 0.1412 0.052 Uiso 0.516(5) 1 calc PR B 1
H23C H 0.6987 0.6476 0.2038 0.052 Uiso 0.516(5) 1 calc PR B 1
C24 C 0.6213(10) 0.6277(8) 0.3419(6) 0.0349(7) Uani 0.516(5) 1 d P B 1
H24A H 0.6860 0.6284 0.3136 0.042 Uiso 0.516(5) 1 calc PR B 1
C25 C 0.6391(11) 0.5476(8) 0.3816(6) 0.0349(7) Uani 0.516(5) 1 d P B 1
H25A H 0.7237 0.5753 0.4207 0.052 Uiso 0.516(5) 1 calc PR B 1
H25B H 0.6377 0.4873 0.3467 0.052 Uiso 0.516(5) 1 calc PR B 1
H25C H 0.5677 0.5274 0.4035 0.052 Uiso 0.516(5) 1 calc PR B 1
C26 C 0.6698(10) 0.7349(8) 0.3829(6) 0.0349(7) Uani 0.516(5) 1 d P B 1
H26A H 0.7506 0.7482 0.4227 0.052 Uiso 0.516(5) 1 calc PR B 1
H26B H 0.6031 0.7499 0.4040 0.052 Uiso 0.516(5) 1 calc PR B 1
H26C H 0.6882 0.7789 0.3496 0.052 Uiso 0.516(5) 1 calc PR B 1
C27 C 0.4148(10) 0.4500(8) 0.2177(7) 0.0349(7) Uani 0.516(5) 1 d P B 1
H27A H 0.4976 0.4357 0.2163 0.042 Uiso 0.516(5) 1 calc PR B 1
C28 C 0.3288(9) 0.4233(8) 0.1381(6) 0.0349(7) Uani 0.516(5) 1 d P B 1
H28A H 0.3047 0.3496 0.1161 0.052 Uiso 0.516(5) 1 calc PR B 1
H28B H 0.3773 0.4626 0.1100 0.052 Uiso 0.516(5) 1 calc PR B 1
H28C H 0.2489 0.4407 0.1369 0.052 Uiso 0.516(5) 1 calc PR B 1
C29 C 0.3495(10) 0.3805(8) 0.2640(7) 0.0349(7) Uani 0.516(5) 1 d P B 1
H29A H 0.3255 0.3079 0.2388 0.052 Uiso 0.516(5) 1 calc PR B 1
H29B H 0.2705 0.3951 0.2691 0.052 Uiso 0.516(5) 1 calc PR B 1
H29C H 0.4120 0.3951 0.3131 0.052 Uiso 0.516(5) 1 calc PR B 1
P2B P 0.4816(4) 0.5899(5) 0.2996(3) 0.0645(11) Uani 0.484(5) 1 d P B 2
C21B C 0.6204(13) 0.7102(15) 0.2873(8) 0.0645(11) Uani 0.484(5) 1 d P B 2
H21B H 0.6901 0.6831 0.2766 0.077 Uiso 0.484(5) 1 calc PR B 2
C22B C 0.6862(13) 0.7949(15) 0.3543(8) 0.0645(11) Uani 0.484(5) 1 d P B 2
H22D H 0.7516 0.8500 0.3444 0.097 Uiso 0.484(5) 1 calc PR B 2
H22E H 0.7300 0.7699 0.3941 0.097 Uiso 0.484(5) 1 calc PR B 2
H22F H 0.6209 0.8215 0.3690 0.097 Uiso 0.484(5) 1 calc PR B 2
C23B C 0.5370(14) 0.7225(17) 0.2079(9) 0.0645(11) Uani 0.484(5) 1 d P B 2
H23D H 0.5922 0.7792 0.1938 0.097 Uiso 0.484(5) 1 calc PR B 2
H23E H 0.4580 0.7371 0.2133 0.097 Uiso 0.484(5) 1 calc PR B 2
H23F H 0.5115 0.6585 0.1697 0.097 Uiso 0.484(5) 1 calc PR B 2
C24B C 0.5716(13) 0.5734(16) 0.3951(8) 0.0645(11) Uani 0.484(5) 1 d P B 2
H24B H 0.5144 0.5030 0.3931 0.077 Uiso 0.484(5) 1 calc PR B 2
C25B C 0.5534(13) 0.6346(15) 0.4601(8) 0.0645(11) Uani 0.484(5) 1 d P B 2
H25D H 0.6007 0.6212 0.5052 0.097 Uiso 0.484(5) 1 calc PR B 2
H25E H 0.4596 0.6150 0.4557 0.097 Uiso 0.484(5) 1 calc PR B 2
H25F H 0.5880 0.7079 0.4623 0.097 Uiso 0.484(5) 1 calc PR B 2
C26B C 0.7029(14) 0.5534(15) 0.3967(9) 0.0645(11) Uani 0.484(5) 1 d P B 2
H26D H 0.7422 0.5441 0.4452 0.097 Uiso 0.484(5) 1 calc PR B 2
H26E H 0.7637 0.6122 0.3876 0.097 Uiso 0.484(5) 1 calc PR B 2
H26F H 0.6855 0.4912 0.3585 0.097 Uiso 0.484(5) 1 calc PR B 2
C27B C 0.4610(14) 0.4748(17) 0.2305(9) 0.0645(11) Uani 0.484(5) 1 d P B 2
H27B H 0.5388 0.4523 0.2465 0.077 Uiso 0.484(5) 1 calc PR B 2
C28B C 0.4564(13) 0.5006(15) 0.1526(8) 0.0645(11) Uani 0.484(5) 1 d P B 2
H28D H 0.4455 0.4386 0.1160 0.097 Uiso 0.484(5) 1 calc PR B 2
H28E H 0.5386 0.5543 0.1573 0.097 Uiso 0.484(5) 1 calc PR B 2
H28F H 0.3823 0.5249 0.1367 0.097 Uiso 0.484(5) 1 calc PR B 2
C29B C 0.3421(13) 0.3942(16) 0.2325(9) 0.0645(11) Uani 0.484(5) 1 d P B 2
H29D H 0.3267 0.3299 0.1969 0.097 Uiso 0.484(5) 1 calc PR B 2
H29E H 0.2656 0.4168 0.2198 0.097 Uiso 0.484(5) 1 calc PR B 2
H29F H 0.3559 0.3831 0.2822 0.097 Uiso 0.484(5) 1 calc PR B 2
P3 P 0.2067(4) 0.8123(4) 0.5178(3) 0.0496(9) Uani 0.492(5) 1 d PD C 1
C31 C 0.1274(14) 0.7478(11) 0.5771(7) 0.0496(9) Uani 0.492(5) 1 d PD C 1
H31A H 0.1444 0.7943 0.6264 0.060 Uiso 0.492(5) 1 calc PR C 1
C32 C 0.1796(12) 0.6524(10) 0.5825(6) 0.0496(9) Uani 0.492(5) 1 d PD C 1
H32A H 0.1363 0.6117 0.6118 0.074 Uiso 0.492(5) 1 calc PR C 1
H32B H 0.2749 0.6782 0.6062 0.074 Uiso 0.492(5) 1 calc PR C 1
H32C H 0.1594 0.6091 0.5328 0.074 Uiso 0.492(5) 1 calc PR C 1
C33 C -0.0290(12) 0.6954(11) 0.5312(6) 0.0496(9) Uani 0.492(5) 1 d P C 1
H33A H -0.0673 0.7496 0.5248 0.074 Uiso 0.492(5) 1 calc PR C 1
H33B H -0.0739 0.6521 0.5586 0.074 Uiso 0.492(5) 1 calc PR C 1
H33C H -0.0394 0.6532 0.4827 0.074 Uiso 0.492(5) 1 calc PR C 1
C34 C 0.3890(12) 0.8838(12) 0.5722(7) 0.0496(9) Uani 0.492(5) 1 d PD C 1
H34A H 0.4006 0.9512 0.5590 0.060 Uiso 0.492(5) 1 calc PR C 1
C35 C 0.4853(12) 0.8603(11) 0.5528(6) 0.0496(9) Uani 0.492(5) 1 d P C 1
H35A H 0.5699 0.9061 0.5876 0.074 Uiso 0.492(5) 1 calc PR C 1
H35B H 0.4814 0.8687 0.5030 0.074 Uiso 0.492(5) 1 calc PR C 1
H35C H 0.4760 0.7889 0.5535 0.074 Uiso 0.492(5) 1 calc PR C 1
C36 C 0.4157(13) 0.9207(12) 0.6589(6) 0.0496(9) Uani 0.492(5) 1 d P C 1
H36A H 0.5101 0.9566 0.6830 0.074 Uiso 0.492(5) 1 calc PR C 1
H36B H 0.3864 0.8608 0.6783 0.074 Uiso 0.492(5) 1 calc PR C 1
H36C H 0.3672 0.9674 0.6688 0.074 Uiso 0.492(5) 1 calc PR C 1
C37 C 0.1382(12) 0.9210(10) 0.5103(6) 0.0496(9) Uani 0.492(5) 1 d PD C 1
H37A H 0.0442 0.8884 0.4792 0.060 Uiso 0.492(5) 1 calc PR C 1
C38 C 0.1367(12) 0.9791(11) 0.5839(6) 0.0496(9) Uani 0.492(5) 1 d P C 1
H38A H 0.1007 1.0342 0.5765 0.074 Uiso 0.492(5) 1 calc PR C 1
H38B H 0.2267 1.0089 0.6177 0.074 Uiso 0.492(5) 1 calc PR C 1
H38C H 0.0820 0.9318 0.6051 0.074 Uiso 0.492(5) 1 calc PR C 1
C39 C 0.2079(12) 0.9968(11) 0.4688(6) 0.0496(9) Uani 0.492(5) 1 d P C 1
H39A H 0.1691 1.0513 0.4664 0.074 Uiso 0.492(5) 1 calc PR C 1
H39B H 0.1960 0.9588 0.4187 0.074 Uiso 0.492(5) 1 calc PR C 1
H39C H 0.3020 1.0274 0.4957 0.074 Uiso 0.492(5) 1 calc PR C 1
P3B P 0.2450(5) 0.7902(4) 0.5248(3) 0.0605(12) Uani 0.508(5) 1 d PD C 2
C31B C 0.1165(16) 0.7344(11) 0.5645(8) 0.0605(12) Uani 0.508(5) 1 d PD C 2
H31B H 0.1585 0.7571 0.6193 0.073 Uiso 0.508(5) 1 calc PR C 2
C32B C 0.0112(13) 0.8015(9) 0.5455(7) 0.0605(12) Uani 0.508(5) 1 d PD C 2
H32D H -0.0606 0.7792 0.5666 0.091 Uiso 0.508(5) 1 calc PR C 2
H32E H -0.0250 0.7886 0.4919 0.091 Uiso 0.508(5) 1 calc PR C 2
H32F H 0.0588 0.8752 0.5669 0.091 Uiso 0.508(5) 1 calc PR C 2
C33B C 0.0567(15) 0.6215(10) 0.5468(7) 0.0605(12) Uani 0.508(5) 1 d P C 2
H33D H 0.1255 0.5913 0.5611 0.091 Uiso 0.508(5) 1 calc PR C 2
H33E H 0.0121 0.5949 0.4936 0.091 Uiso 0.508(5) 1 calc PR C 2
H33F H -0.0071 0.6033 0.5738 0.091 Uiso 0.508(5) 1 calc PR C 2
C34B C 0.3735(13) 0.7206(9) 0.5645(7) 0.0605(12) Uani 0.508(5) 1 d PD C 2
H34B H 0.3312 0.6457 0.5391 0.073 Uiso 0.508(5) 1 calc PR C 2
C35B C 0.4109(15) 0.7286(10) 0.6495(7) 0.0605(12) Uani 0.508(5) 1 d P C 2
H35D H 0.4728 0.6918 0.6622 0.091 Uiso 0.508(5) 1 calc PR C 2
H35E H 0.3314 0.6979 0.6626 0.091 Uiso 0.508(5) 1 calc PR C 2
H35F H 0.4519 0.8011 0.6768 0.091 Uiso 0.508(5) 1 calc PR C 2
C36B C 0.4981(14) 0.7582(10) 0.5422(7) 0.0605(12) Uani 0.508(5) 1 d P C 2
H36D H 0.5595 0.7238 0.5614 0.091 Uiso 0.508(5) 1 calc PR C 2
H36E H 0.5394 0.8327 0.5626 0.091 Uiso 0.508(5) 1 calc PR C 2
H36F H 0.4754 0.7422 0.4882 0.091 Uiso 0.508(5) 1 calc PR C 2
C37B C 0.3573(16) 0.9222(10) 0.5711(7) 0.0605(12) Uani 0.508(5) 1 d PD C 2
H37B H 0.4482 0.9275 0.5695 0.073 Uiso 0.508(5) 1 calc PR C 2
C38B C 0.3610(16) 0.9634(10) 0.6520(7) 0.0605(12) Uani 0.508(5) 1 d P C 2
H38D H 0.4238 1.0336 0.6719 0.091 Uiso 0.508(5) 1 calc PR C 2
H38E H 0.3883 0.9190 0.6822 0.091 Uiso 0.508(5) 1 calc PR C 2
H38F H 0.2733 0.9635 0.6530 0.091 Uiso 0.508(5) 1 calc PR C 2
C39B C 0.2957(14) 0.9914(10) 0.5150(7) 0.0605(12) Uani 0.508(5) 1 d P C 2
H39D H 0.3491 1.0644 0.5340 0.091 Uiso 0.508(5) 1 calc PR C 2
H39E H 0.2046 0.9826 0.5141 0.091 Uiso 0.508(5) 1 calc PR C 2
H39F H 0.2981 0.9666 0.4648 0.091 Uiso 0.508(5) 1 calc PR C 2
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'
Si Si 0.0817 0.0704 '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 S5 122.62(6) . . ?
S3 Fe1 S2 102.48(5) . . ?
S5 Fe1 S2 116.93(6) . . ?
S3 Fe1 S1 103.00(5) . . ?
S5 Fe1 S1 103.74(5) . . ?
S2 Fe1 S1 106.30(5) . . ?
S3 Fe1 Fe2 101.03(4) . . ?
S5 Fe1 Fe2 135.49(5) . . ?
S2 Fe1 Fe2 54.05(4) . . ?
S1 Fe1 Fe2 53.69(4) . . ?
S3 Fe1 Fe3 53.65(4) . . ?
S5 Fe1 Fe3 141.39(5) . . ?
S2 Fe1 Fe3 99.96(4) . . ?
S1 Fe1 Fe3 51.88(4) . . ?
Fe2 Fe1 Fe3 59.35(3) . . ?
S3 Fe1 Fe4 53.40(4) . . ?
S5 Fe1 Fe4 155.77(5) . . ?
S2 Fe1 Fe4 51.63(4) . . ?
S1 Fe1 Fe4 100.27(4) . . ?
Fe2 Fe1 Fe4 59.70(3) . . ?
Fe3 Fe1 Fe4 59.53(3) . . ?
S1 Fe3 S3 105.54(5) . . ?
S1 Fe3 S4 104.07(6) . . ?
S3 Fe3 S4 106.12(6) . . ?
S1 Fe3 P3B 121.95(15) . . ?
S3 Fe3 P3B 109.10(14) . . ?
S4 Fe3 P3B 108.99(11) . . ?
S1 Fe3 P3 108.68(12) . . ?
S3 Fe3 P3 120.39(14) . . ?
S4 Fe3 P3 110.76(13) . . ?
P3B Fe3 P3 14.14(16) . . ?
S1 Fe3 Fe2 54.46(4) . . ?
S3 Fe3 Fe2 100.53(4) . . ?
S4 Fe3 Fe2 52.94(4) . . ?
P3B Fe3 Fe2 149.22(13) . . ?
P3 Fe3 Fe2 139.06(13) . . ?
S1 Fe3 Fe4 103.49(5) . . ?
S3 Fe3 Fe4 53.62(4) . . ?
S4 Fe3 Fe4 54.27(4) . . ?
P3B Fe3 Fe4 134.56(15) . . ?
P3 Fe3 Fe4 147.30(11) . . ?
Fe2 Fe3 Fe4 59.96(3) . . ?
S1 Fe3 Fe1 55.11(4) . . ?
S3 Fe3 Fe1 53.09(4) . . ?
S4 Fe3 Fe1 101.26(5) . . ?
P3B Fe3 Fe1 148.72(11) . . ?
P3 Fe3 Fe1 147.28(12) . . ?
Fe2 Fe3 Fe1 59.29(3) . . ?
Fe4 Fe3 Fe1 60.35(3) . . ?
S4 Fe2 S1 104.73(6) . . ?
S4 Fe2 S2 104.36(6) . . ?
S1 Fe2 S2 109.47(5) . . ?
S4 Fe2 P1 122.53(6) . . ?
S1 Fe2 P1 106.34(6) . . ?
S2 Fe2 P1 108.95(6) . . ?
S4 Fe2 Fe1 104.60(4) . . ?
S1 Fe2 Fe1 55.69(4) . . ?
S2 Fe2 Fe1 55.32(4) . . ?
P1 Fe2 Fe1 132.85(5) . . ?
S4 Fe2 Fe3 54.99(4) . . ?
S1 Fe2 Fe3 53.13(4) . . ?
S2 Fe2 Fe3 102.51(4) . . ?
P1 Fe2 Fe3 147.28(5) . . ?
Fe1 Fe2 Fe3 61.37(3) . . ?
S4 Fe2 Fe4 55.08(4) . . ?
S1 Fe2 Fe4 103.06(4) . . ?
S2 Fe2 Fe4 52.55(4) . . ?
P1 Fe2 Fe4 149.58(6) . . ?
Fe1 Fe2 Fe4 61.30(3) . . ?
Fe3 Fe2 Fe4 60.72(3) . . ?
S2 Fe4 S3 105.15(6) . . ?
S2 Fe4 S4 103.87(5) . . ?
S3 Fe4 S4 105.86(5) . . ?
S2 Fe4 P2 105.11(10) . . ?
S3 Fe4 P2 122.05(10) . . ?
S4 Fe4 P2 113.09(8) . . ?
S2 Fe4 P2B 119.98(14) . . ?
S3 Fe4 P2B 108.55(13) . . ?
S4 Fe4 P2B 112.39(14) . . ?
P2 Fe4 P2B 16.41(10) . . ?
S2 Fe4 Fe2 54.53(4) . . ?
S3 Fe4 Fe2 100.18(4) . . ?
S4 Fe4 Fe2 52.57(4) . . ?
P2 Fe4 Fe2 137.50(10) . . ?
P2B Fe4 Fe2 150.79(13) . . ?
S2 Fe4 Fe3 102.94(5) . . ?
S3 Fe4 Fe3 53.82(4) . . ?
S4 Fe4 Fe3 53.79(4) . . ?
P2 Fe4 Fe3 151.41(9) . . ?
P2B Fe4 Fe3 137.03(13) . . ?
Fe2 Fe4 Fe3 59.32(3) . . ?
S2 Fe4 Fe1 54.80(4) . . ?
S3 Fe4 Fe1 53.04(4) . . ?
S4 Fe4 Fe1 100.71(4) . . ?
P2 Fe4 Fe1 144.68(8) . . ?
P2B Fe4 Fe1 146.14(14) . . ?
Fe2 Fe4 Fe1 59.01(3) . . ?
Fe3 Fe4 Fe1 60.12(3) . . ?
Fe3 S1 Fe2 72.41(5) . . ?
Fe3 S1 Fe1 73.01(4) . . ?
Fe2 S1 Fe1 70.62(4) . . ?
Fe4 S2 Fe2 72.92(5) . . ?
Fe4 S2 Fe1 73.57(5) . . ?
Fe2 S2 Fe1 70.63(4) . . ?
Fe1 S3 Fe4 73.56(5) . . ?
Fe1 S3 Fe3 73.25(4) . . ?
Fe4 S3 Fe3 72.55(5) . . ?
Fe2 S4 Fe3 72.07(5) . . ?
Fe2 S4 Fe4 72.35(4) . . ?
Fe3 S4 Fe4 71.93(5) . . ?
Si1 S5 Fe1 111.57(7) . . ?
C1 Si1 C7 108.9(3) . . ?
C1 Si1 C4 109.1(3) . . ?
C7 Si1 C4 110.3(3) . . ?
C1 Si1 S5 109.95(16) . . ?
C7 Si1 S5 111.7(2) . . ?
C4 Si1 S5 106.7(2) . . ?
C2 C1 C3 110.6(4) . . ?
C2 C1 Si1 115.6(4) . . ?
C3 C1 Si1 111.8(4) . . ?
C2 C1 H1A 106.0 . . ?
C3 C1 H1A 106.0 . . ?
Si1 C1 H1A 106.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C6 114.4(12) . . ?
C5 C4 C6B 103.8(19) . . ?
C6 C4 C6B 21.2(12) . . ?
C5 C4 Si1 114.8(5) . . ?
C6 C4 Si1 115.3(12) . . ?
C6B C4 Si1 107.5(17) . . ?
C5 C4 H4A 104.3 . . ?
C6 C4 H4A 100.6 . . ?
C6B C4 H4A 121.7 . . ?
Si1 C4 H4A 105.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C6B H6BA 109.5 . . ?
C4 C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C4 C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C9 C7 C8 109.9(6) . . ?
C9 C7 Si1 113.1(4) . . ?
C8 C7 Si1 113.2(5) . . ?
C9 C7 H7A 106.8 . . ?
C8 C7 H7A 106.8 . . ?
Si1 C7 H7A 106.8 . . ?
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 . . ?
C14 P1 C17B 100.9(10) . . ?
C14 P1 C11 107.8(11) . . ?
C17B P1 C11 107.5(7) . . ?
C14 P1 C14B 10.0(18) . . ?
C17B P1 C14B 110.8(14) . . ?
C11 P1 C14B 103.1(10) . . ?
C14 P1 C17 100.6(9) . . ?
C17B P1 C17 1.6(12) . . ?
C11 P1 C17 106.2(6) . . ?
C14B P1 C17 110.5(14) . . ?
C14 P1 Fe2 114.5(10) . . ?
C17B P1 Fe2 111.8(7) . . ?
C11 P1 Fe2 113.4(2) . . ?
C14B P1 Fe2 109.9(9) . . ?
C17 P1 Fe2 113.2(6) . . ?
C13 C11 C12 110.4(6) . . ?
C13 C11 P1 111.4(5) . . ?
C12 C11 P1 110.2(4) . . ?
C13 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
P1 C11 H11A 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 106.5(18) . . ?
C15 C14 P1 115.0(17) . . ?
C16 C14 P1 116.1(17) . . ?
C15 C14 H14A 106.2 . . ?
C16 C14 H14A 106.2 . . ?
P1 C14 H14A 106.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16B C14B C15B 113.4(14) . . ?
C16B C14B P1 114.8(12) . . ?
C15B C14B P1 110.0(12) . . ?
C16B C14B H14B 106.0 . . ?
C15B C14B H14B 106.0 . . ?
P1 C14B H14B 106.0 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C19 C17 C18 115.5(8) . . ?
C19 C17 P1 109.6(11) . . ?
C18 C17 P1 107.0(6) . . ?
C19 C17 H17A 108.2 . . ?
C18 C17 H17A 108.2 . . ?
P1 C17 H17A 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18B C17B C19B 104.5(18) . . ?
C18B C17B P1 126(3) . . ?
C19B C17B P1 113.1(14) . . ?
C18B C17B H17B 103.6 . . ?
C19B C17B H17B 103.6 . . ?
P1 C17B H17B 103.6 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C24 P2 C21 106.4(5) . . ?
C24 P2 C27 105.8(5) . . ?
C21 P2 C27 103.3(5) . . ?
C24 P2 Fe4 117.6(4) . . ?
C21 P2 Fe4 111.8(4) . . ?
C27 P2 Fe4 110.7(4) . . ?
C23 C21 C22 110.2(8) . . ?
C23 C21 P2 114.6(8) . . ?
C22 C21 P2 107.3(7) . . ?
C23 C21 H21A 108.2 . . ?
C22 C21 H21A 108.2 . . ?
P2 C21 H21A 108.2 . . ?
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 119.5(9) . . ?
C26 C24 P2 112.1(7) . . ?
C25 C24 P2 118.7(7) . . ?
C26 C24 H24A 100.4 . . ?
C25 C24 H24A 100.4 . . ?
P2 C24 H24A 100.4 . . ?
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 . . ?
C28 C27 C29 112.3(9) . . ?
C28 C27 P2 111.0(8) . . ?
C29 C27 P2 112.2(8) . . ?
C28 C27 H27A 107.0 . . ?
C29 C27 H27A 107.0 . . ?
P2 C27 H27A 107.0 . . ?
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 . . ?
C27B P2B C24B 106.3(8) . . ?
C27B P2B C21B 108.1(8) . . ?
C24B P2B C21B 101.8(7) . . ?
C27B P2B Fe4 115.4(5) . . ?
C24B P2B Fe4 115.9(4) . . ?
C21B P2B Fe4 108.4(5) . . ?
C22B C21B C23B 123.9(16) . . ?
C22B C21B P2B 113.8(10) . . ?
C23B C21B P2B 99.3(10) . . ?
C22B C21B H21B 106.2 . . ?
C23B C21B H21B 106.2 . . ?
P2B C21B H21B 106.2 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25B C24B C26B 122.6(13) . . ?
C25B C24B P2B 114.9(10) . . ?
C26B C24B P2B 113.1(10) . . ?
C25B C24B H24B 100.3 . . ?
C26B C24B H24B 100.3 . . ?
P2B C24B H24B 100.3 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29B C27B C28B 116.0(14) . . ?
C29B C27B P2B 105.7(11) . . ?
C28B C27B P2B 110.1(14) . . ?
C29B C27B H27B 108.3 . . ?
C28B C27B H27B 108.3 . . ?
P2B C27B H27B 108.3 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31 P3 C37 103.9(7) . . ?
C31 P3 C34 108.3(7) . . ?
C37 P3 C34 102.8(7) . . ?
C31 P3 Fe3 120.4(5) . . ?
C37 P3 Fe3 106.5(4) . . ?
C34 P3 Fe3 112.9(5) . . ?
C32 C31 C33 104.9(10) . . ?
C32 C31 P3 105.3(9) . . ?
C33 C31 P3 106.7(9) . . ?
C32 C31 H31A 113.0 . . ?
C33 C31 H31A 113.0 . . ?
P3 C31 H31A 113.0 . . ?
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 . . ?
C35 C34 C36 114.7(11) . . ?
C35 C34 P3 122.7(10) . . ?
C36 C34 P3 113.8(9) . . ?
C35 C34 H34A 99.9 . . ?
C36 C34 H34A 99.9 . . ?
P3 C34 H34A 99.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 111.2(10) . . ?
C38 C37 P3 113.3(9) . . ?
C39 C37 P3 112.6(9) . . ?
C38 C37 H37A 106.4 . . ?
C39 C37 H37A 106.4 . . ?
P3 C37 H37A 106.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31B P3B C37B 117.9(7) . . ?
C31B P3B C34B 98.4(8) . . ?
C37B P3B C34B 95.5(8) . . ?
C31B P3B Fe3 110.9(5) . . ?
C37B P3B Fe3 123.2(5) . . ?
C34B P3B Fe3 104.6(4) . . ?
C33B C31B C32B 116.5(12) . . ?
C33B C31B P3B 119.0(11) . . ?
C32B C31B P3B 102.8(9) . . ?
C33B C31B H31B 105.8 . . ?
C32B C31B H31B 105.8 . . ?
P3B C31B H31B 105.8 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C36B C34B C35B 109.8(11) . . ?
C36B C34B P3B 110.0(10) . . ?
C35B C34B P3B 116.8(10) . . ?
C36B C34B H34B 106.5 . . ?
C35B C34B H34B 106.5 . . ?
P3B C34B H34B 106.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C38B C37B C39B 110.6(13) . . ?
C38B C37B P3B 115.6(8) . . ?
C39B C37B P3B 101.8(9) . . ?
C38B C37B H37B 109.5 . . ?
C39B C37B H37B 109.5 . . ?
P3B C37B H37B 109.5 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 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 2.2725(14) . ?
Fe1 S5 2.2852(15) . ?
Fe1 S2 2.3237(14) . ?
Fe1 S1 2.3340(14) . ?
Fe1 Fe2 2.6657(11) . ?
Fe1 Fe3 2.7214(11) . ?
Fe1 Fe4 2.7276(12) . ?
Fe3 S1 2.2387(14) . ?
Fe3 S3 2.2891(15) . ?
Fe3 S4 2.2961(14) . ?
Fe3 P3B 2.370(5) . ?
Fe3 P3 2.380(5) . ?
Fe3 Fe2 2.6674(12) . ?
Fe3 Fe4 2.7053(11) . ?
Fe2 S4 2.2373(14) . ?
Fe2 S1 2.2772(15) . ?
Fe2 S2 2.2876(15) . ?
Fe2 P1 2.3937(15) . ?
Fe2 Fe4 2.6848(11) . ?
Fe4 S2 2.2297(14) . ?
Fe4 S3 2.2831(14) . ?
Fe4 S4 2.3101(17) . ?
Fe4 P2 2.367(3) . ?
Fe4 P2B 2.402(4) . ?
S5 Si1 2.1161(19) . ?
Si1 C1 1.893(5) . ?
Si1 C7 1.893(6) . ?
Si1 C4 1.913(6) . ?
C1 C2 1.533(7) . ?
C1 C3 1.534(7) . ?
C1 H1A 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.519(10) . ?
C4 C6 1.562(12) . ?
C4 C6B 1.567(16) . ?
C4 H4A 0.9599 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C7 C9 1.517(10) . ?
C7 C8 1.537(10) . ?
C7 H7A 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
P1 C14 1.77(3) . ?
P1 C17B 1.79(3) . ?
P1 C11 1.850(6) . ?
P1 C14B 1.91(3) . ?
P1 C17 1.916(18) . ?
C11 C13 1.519(9) . ?
C11 C12 1.552(11) . ?
C11 H11A 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.49(3) . ?
C14 C16 1.56(3) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14B C16B 1.53(2) . ?
C14B C15B 1.53(2) . ?
C14B H14B 0.9800 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 C19 1.45(2) . ?
C17 C18 1.5246 . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17B C18B 1.58(2) . ?
C17B C19B 1.610(19) . ?
C17B H17B 0.9800 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
P2 C24 1.852(11) . ?
P2 C21 1.871(12) . ?
P2 C27 1.904(11) . ?
C21 C23 1.489(14) . ?
C21 C22 1.571(14) . ?
C21 H21A 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 1.423(14) . ?
C24 C25 1.463(14) . ?
C24 H24A 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 C28 1.490(15) . ?
C27 C29 1.544(16) . ?
C27 H27A 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 . ?
P2B C27B 1.79(2) . ?
P2B C24B 1.920(15) . ?
P2B C21B 1.990(17) . ?
C21B C22B 1.44(2) . ?
C21B C23B 1.62(2) . ?
C21B H21B 0.9800 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B C25B 1.45(2) . ?
C24B C26B 1.524(17) . ?
C24B H24B 0.9800 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B C29B 1.46(2) . ?
C27B C28B 1.56(2) . ?
C27B H27B 0.9800 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
P3 C31 1.774(12) . ?
P3 C37 1.857(13) . ?
P3 C34 1.885(12) . ?
C31 C32 1.576(17) . ?
C31 C33 1.602(18) . ?
C31 H31A 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.292(18) . ?
C34 C36 1.561(16) . ?
C34 H34A 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.487(16) . ?
C37 C39 1.546(17) . ?
C37 H37A 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
P3B C31B 1.789(11) . ?
P3B C37B 1.803(11) . ?
P3B C34B 1.982(15) . ?
C31B C33B 1.445(17) . ?
C31B C32B 1.675(18) . ?
C31B H31B 0.9800 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C34B C36B 1.496(17) . ?
C34B C35B 1.536(17) . ?
C34B H34B 0.9800 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37B C38B 1.525(16) . ?
C37B C39B 1.68(2) . ?
C37B H37B 0.9800 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 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 Fe3 S1 -158.80(6) . . . . ?
S5 Fe1 Fe3 S1 -60.09(8) . . . . ?
S2 Fe1 Fe3 S1 102.97(6) . . . . ?
Fe2 Fe1 Fe3 S1 65.80(5) . . . . ?
Fe4 Fe1 Fe3 S1 136.42(5) . . . . ?
S5 Fe1 Fe3 S3 98.70(8) . . . . ?
S2 Fe1 Fe3 S3 -98.23(6) . . . . ?
S1 Fe1 Fe3 S3 158.80(6) . . . . ?
Fe2 Fe1 Fe3 S3 -135.40(5) . . . . ?
Fe4 Fe1 Fe3 S3 -64.79(5) . . . . ?
S3 Fe1 Fe3 S4 101.80(6) . . . . ?
S5 Fe1 Fe3 S4 -159.49(8) . . . . ?
S2 Fe1 Fe3 S4 3.57(6) . . . . ?
S1 Fe1 Fe3 S4 -99.40(6) . . . . ?
Fe2 Fe1 Fe3 S4 -33.60(4) . . . . ?
Fe4 Fe1 Fe3 S4 37.02(4) . . . . ?
S3 Fe1 Fe3 P3B -63.4(3) . . . . ?
S5 Fe1 Fe3 P3B 35.3(3) . . . . ?
S2 Fe1 Fe3 P3B -161.6(3) . . . . ?
S1 Fe1 Fe3 P3B 95.4(3) . . . . ?
Fe2 Fe1 Fe3 P3B 161.2(3) . . . . ?
Fe4 Fe1 Fe3 P3B -128.2(3) . . . . ?
S3 Fe1 Fe3 P3 -90.1(2) . . . . ?
S5 Fe1 Fe3 P3 8.6(3) . . . . ?
S2 Fe1 Fe3 P3 171.7(2) . . . . ?
S1 Fe1 Fe3 P3 68.7(2) . . . . ?
Fe2 Fe1 Fe3 P3 134.5(2) . . . . ?
Fe4 Fe1 Fe3 P3 -154.9(2) . . . . ?
S3 Fe1 Fe3 Fe2 135.40(5) . . . . ?
S5 Fe1 Fe3 Fe2 -125.90(8) . . . . ?
S2 Fe1 Fe3 Fe2 37.17(4) . . . . ?
S1 Fe1 Fe3 Fe2 -65.80(5) . . . . ?
Fe4 Fe1 Fe3 Fe2 70.62(3) . . . . ?
S3 Fe1 Fe3 Fe4 64.79(5) . . . . ?
S5 Fe1 Fe3 Fe4 163.49(8) . . . . ?
S2 Fe1 Fe3 Fe4 -33.45(4) . . . . ?
S1 Fe1 Fe3 Fe4 -136.42(5) . . . . ?
Fe2 Fe1 Fe3 Fe4 -70.62(3) . . . . ?
S3 Fe1 Fe2 S4 -0.04(6) . . . . ?
S5 Fe1 Fe2 S4 168.99(7) . . . . ?
S2 Fe1 Fe2 S4 -97.55(6) . . . . ?
S1 Fe1 Fe2 S4 98.07(6) . . . . ?
Fe3 Fe1 Fe2 S4 35.14(4) . . . . ?
Fe4 Fe1 Fe2 S4 -35.21(5) . . . . ?
S3 Fe1 Fe2 S1 -98.12(6) . . . . ?
S5 Fe1 Fe2 S1 70.92(8) . . . . ?
S2 Fe1 Fe2 S1 164.38(6) . . . . ?
Fe3 Fe1 Fe2 S1 -62.93(5) . . . . ?
Fe4 Fe1 Fe2 S1 -133.28(5) . . . . ?
S3 Fe1 Fe2 S2 97.51(6) . . . . ?
S5 Fe1 Fe2 S2 -93.46(8) . . . . ?
S1 Fe1 Fe2 S2 -164.38(6) . . . . ?
Fe3 Fe1 Fe2 S2 132.69(5) . . . . ?
Fe4 Fe1 Fe2 S2 62.34(4) . . . . ?
S3 Fe1 Fe2 P1 -178.41(7) . . . . ?
S5 Fe1 Fe2 P1 -9.38(11) . . . . ?
S2 Fe1 Fe2 P1 84.08(8) . . . . ?
S1 Fe1 Fe2 P1 -80.30(8) . . . . ?
Fe3 Fe1 Fe2 P1 -143.23(8) . . . . ?
Fe4 Fe1 Fe2 P1 146.42(8) . . . . ?
S3 Fe1 Fe2 Fe3 -35.18(4) . . . . ?
S5 Fe1 Fe2 Fe3 133.85(7) . . . . ?
S2 Fe1 Fe2 Fe3 -132.69(5) . . . . ?
S1 Fe1 Fe2 Fe3 62.93(5) . . . . ?
Fe4 Fe1 Fe2 Fe3 -70.35(3) . . . . ?
S3 Fe1 Fe2 Fe4 35.17(4) . . . . ?
S5 Fe1 Fe2 Fe4 -155.80(7) . . . . ?
S2 Fe1 Fe2 Fe4 -62.34(4) . . . . ?
S1 Fe1 Fe2 Fe4 133.28(5) . . . . ?
Fe3 Fe1 Fe2 Fe4 70.35(3) . . . . ?
S1 Fe3 Fe2 S4 156.01(7) . . . . ?
S3 Fe3 Fe2 S4 -102.33(6) . . . . ?
P3B Fe3 Fe2 S4 61.9(3) . . . . ?
P3 Fe3 Fe2 S4 78.89(18) . . . . ?
Fe4 Fe3 Fe2 S4 -65.89(5) . . . . ?
Fe1 Fe3 Fe2 S4 -137.15(5) . . . . ?
S3 Fe3 Fe2 S1 101.66(6) . . . . ?
S4 Fe3 Fe2 S1 -156.01(7) . . . . ?
P3B Fe3 Fe2 S1 -94.1(3) . . . . ?
P3 Fe3 Fe2 S1 -77.12(18) . . . . ?
Fe4 Fe3 Fe2 S1 138.10(5) . . . . ?
Fe1 Fe3 Fe2 S1 66.84(4) . . . . ?
S1 Fe3 Fe2 S2 -105.09(5) . . . . ?
S3 Fe3 Fe2 S2 -3.43(6) . . . . ?
S4 Fe3 Fe2 S2 98.90(6) . . . . ?
P3B Fe3 Fe2 S2 160.8(3) . . . . ?
P3 Fe3 Fe2 S2 177.79(17) . . . . ?
Fe4 Fe3 Fe2 S2 33.01(4) . . . . ?
Fe1 Fe3 Fe2 S2 -38.25(4) . . . . ?
S1 Fe3 Fe2 P1 58.88(9) . . . . ?
S3 Fe3 Fe2 P1 160.54(9) . . . . ?
S4 Fe3 Fe2 P1 -97.13(10) . . . . ?
P3B Fe3 Fe2 P1 -35.2(3) . . . . ?
P3 Fe3 Fe2 P1 -18.2(2) . . . . ?
Fe4 Fe3 Fe2 P1 -163.02(9) . . . . ?
Fe1 Fe3 Fe2 P1 125.72(9) . . . . ?
S1 Fe3 Fe2 Fe1 -66.84(4) . . . . ?
S3 Fe3 Fe2 Fe1 34.82(4) . . . . ?
S4 Fe3 Fe2 Fe1 137.15(5) . . . . ?
P3B Fe3 Fe2 Fe1 -160.9(3) . . . . ?
P3 Fe3 Fe2 Fe1 -143.96(18) . . . . ?
Fe4 Fe3 Fe2 Fe1 71.27(4) . . . . ?
S1 Fe3 Fe2 Fe4 -138.10(5) . . . . ?
S3 Fe3 Fe2 Fe4 -36.44(4) . . . . ?
S4 Fe3 Fe2 Fe4 65.89(5) . . . . ?
P3B Fe3 Fe2 Fe4 127.8(3) . . . . ?
P3 Fe3 Fe2 Fe4 144.78(18) . . . . ?
Fe1 Fe3 Fe2 Fe4 -71.27(4) . . . . ?
S4 Fe2 Fe4 S2 -156.32(6) . . . . ?
S1 Fe2 Fe4 S2 104.68(6) . . . . ?
P1 Fe2 Fe4 S2 -60.23(10) . . . . ?
Fe1 Fe2 Fe4 S2 66.56(5) . . . . ?
Fe3 Fe2 Fe4 S2 137.94(5) . . . . ?
S4 Fe2 Fe4 S3 102.25(6) . . . . ?
S1 Fe2 Fe4 S3 3.25(6) . . . . ?
S2 Fe2 Fe4 S3 -101.43(6) . . . . ?
P1 Fe2 Fe4 S3 -161.66(9) . . . . ?
Fe1 Fe2 Fe4 S3 -34.87(4) . . . . ?
Fe3 Fe2 Fe4 S3 36.50(4) . . . . ?
S1 Fe2 Fe4 S4 -99.00(6) . . . . ?
S2 Fe2 Fe4 S4 156.32(6) . . . . ?
P1 Fe2 Fe4 S4 96.09(10) . . . . ?
Fe1 Fe2 Fe4 S4 -137.12(5) . . . . ?
Fe3 Fe2 Fe4 S4 -65.74(5) . . . . ?
S4 Fe2 Fe4 P2 -84.01(13) . . . . ?
S1 Fe2 Fe4 P2 176.99(12) . . . . ?
S2 Fe2 Fe4 P2 72.31(13) . . . . ?
P1 Fe2 Fe4 P2 12.08(16) . . . . ?
Fe1 Fe2 Fe4 P2 138.87(12) . . . . ?
Fe3 Fe2 Fe4 P2 -149.75(12) . . . . ?
S4 Fe2 Fe4 P2B -67.3(3) . . . . ?
S1 Fe2 Fe4 P2B -166.3(3) . . . . ?
S2 Fe2 Fe4 P2B 89.0(3) . . . . ?
P1 Fe2 Fe4 P2B 28.8(3) . . . . ?
Fe1 Fe2 Fe4 P2B 155.6(3) . . . . ?
Fe3 Fe2 Fe4 P2B -133.0(3) . . . . ?
S4 Fe2 Fe4 Fe3 65.74(5) . . . . ?
S1 Fe2 Fe4 Fe3 -33.26(4) . . . . ?
S2 Fe2 Fe4 Fe3 -137.94(5) . . . . ?
P1 Fe2 Fe4 Fe3 161.83(9) . . . . ?
Fe1 Fe2 Fe4 Fe3 -71.37(3) . . . . ?
S4 Fe2 Fe4 Fe1 137.12(5) . . . . ?
S1 Fe2 Fe4 Fe1 38.11(4) . . . . ?
S2 Fe2 Fe4 Fe1 -66.56(5) . . . . ?
P1 Fe2 Fe4 Fe1 -126.79(9) . . . . ?
Fe3 Fe2 Fe4 Fe1 71.37(3) . . . . ?
S1 Fe3 Fe4 S2 -0.07(6) . . . . ?
S3 Fe3 Fe4 S2 99.45(6) . . . . ?
S4 Fe3 Fe4 S2 -97.85(6) . . . . ?
P3B Fe3 Fe4 S2 -179.47(16) . . . . ?
P3 Fe3 Fe4 S2 -169.7(2) . . . . ?
Fe2 Fe3 Fe4 S2 -34.05(4) . . . . ?
Fe1 Fe3 Fe4 S2 35.49(4) . . . . ?
S1 Fe3 Fe4 S3 -99.52(6) . . . . ?
S4 Fe3 Fe4 S3 162.70(6) . . . . ?
P3B Fe3 Fe4 S3 81.08(16) . . . . ?
P3 Fe3 Fe4 S3 90.9(3) . . . . ?
Fe2 Fe3 Fe4 S3 -133.50(5) . . . . ?
Fe1 Fe3 Fe4 S3 -63.97(5) . . . . ?
S1 Fe3 Fe4 S4 97.78(6) . . . . ?
S3 Fe3 Fe4 S4 -162.70(6) . . . . ?
P3B Fe3 Fe4 S4 -81.62(16) . . . . ?
P3 Fe3 Fe4 S4 -71.8(2) . . . . ?
Fe2 Fe3 Fe4 S4 63.80(5) . . . . ?
Fe1 Fe3 Fe4 S4 133.33(5) . . . . ?
S1 Fe3 Fe4 P2 168.64(18) . . . . ?
S3 Fe3 Fe4 P2 -91.84(18) . . . . ?
S4 Fe3 Fe4 P2 70.86(18) . . . . ?
P3B Fe3 Fe4 P2 -10.8(2) . . . . ?
P3 Fe3 Fe4 P2 -0.9(3) . . . . ?
Fe2 Fe3 Fe4 P2 134.66(18) . . . . ?
Fe1 Fe3 Fe4 P2 -155.81(18) . . . . ?
S1 Fe3 Fe4 P2B -177.6(2) . . . . ?
S3 Fe3 Fe4 P2B -78.1(2) . . . . ?
S4 Fe3 Fe4 P2B 84.6(2) . . . . ?
P3B Fe3 Fe4 P2B 3.0(3) . . . . ?
P3 Fe3 Fe4 P2B 12.8(3) . . . . ?
Fe2 Fe3 Fe4 P2B 148.4(2) . . . . ?
Fe1 Fe3 Fe4 P2B -142.0(2) . . . . ?
S1 Fe3 Fe4 Fe2 33.98(4) . . . . ?
S3 Fe3 Fe4 Fe2 133.50(5) . . . . ?
S4 Fe3 Fe4 Fe2 -63.80(5) . . . . ?
P3B Fe3 Fe4 Fe2 -145.42(16) . . . . ?
P3 Fe3 Fe4 Fe2 -135.6(2) . . . . ?
Fe1 Fe3 Fe4 Fe2 69.53(3) . . . . ?
S1 Fe3 Fe4 Fe1 -35.56(4) . . . . ?
S3 Fe3 Fe4 Fe1 63.97(5) . . . . ?
S4 Fe3 Fe4 Fe1 -133.33(5) . . . . ?
P3B Fe3 Fe4 Fe1 145.04(16) . . . . ?
P3 Fe3 Fe4 Fe1 154.9(2) . . . . ?
Fe2 Fe3 Fe4 Fe1 -69.53(3) . . . . ?
S3 Fe1 Fe4 S2 158.63(6) . . . . ?
S5 Fe1 Fe4 S2 69.42(13) . . . . ?
S1 Fe1 Fe4 S2 -102.73(6) . . . . ?
Fe2 Fe1 Fe4 S2 -66.14(5) . . . . ?
Fe3 Fe1 Fe4 S2 -136.18(5) . . . . ?
S5 Fe1 Fe4 S3 -89.20(13) . . . . ?
S2 Fe1 Fe4 S3 -158.63(6) . . . . ?
S1 Fe1 Fe4 S3 98.64(6) . . . . ?
Fe2 Fe1 Fe4 S3 135.23(5) . . . . ?
Fe3 Fe1 Fe4 S3 65.19(5) . . . . ?
S3 Fe1 Fe4 S4 -101.87(6) . . . . ?
S5 Fe1 Fe4 S4 168.93(12) . . . . ?
S2 Fe1 Fe4 S4 99.50(6) . . . . ?
S1 Fe1 Fe4 S4 -3.23(5) . . . . ?
Fe2 Fe1 Fe4 S4 33.37(4) . . . . ?
Fe3 Fe1 Fe4 S4 -36.68(4) . . . . ?
S3 Fe1 Fe4 P2 94.99(18) . . . . ?
S5 Fe1 Fe4 P2 5.8(2) . . . . ?
S2 Fe1 Fe4 P2 -63.64(17) . . . . ?
S1 Fe1 Fe4 P2 -166.38(17) . . . . ?
Fe2 Fe1 Fe4 P2 -129.78(17) . . . . ?
Fe3 Fe1 Fe4 P2 160.18(17) . . . . ?
S3 Fe1 Fe4 P2B 66.0(2) . . . . ?
S5 Fe1 Fe4 P2B -23.2(3) . . . . ?
S2 Fe1 Fe4 P2B -92.6(2) . . . . ?
S1 Fe1 Fe4 P2B 164.6(2) . . . . ?
Fe2 Fe1 Fe4 P2B -158.8(2) . . . . ?
Fe3 Fe1 Fe4 P2B 131.2(2) . . . . ?
S3 Fe1 Fe4 Fe2 -135.23(5) . . . . ?
S5 Fe1 Fe4 Fe2 135.56(12) . . . . ?
S2 Fe1 Fe4 Fe2 66.14(5) . . . . ?
S1 Fe1 Fe4 Fe2 -36.60(4) . . . . ?
Fe3 Fe1 Fe4 Fe2 -70.04(3) . . . . ?
S3 Fe1 Fe4 Fe3 -65.19(5) . . . . ?
S5 Fe1 Fe4 Fe3 -154.39(12) . . . . ?
S2 Fe1 Fe4 Fe3 136.18(5) . . . . ?
S1 Fe1 Fe4 Fe3 33.45(4) . . . . ?
Fe2 Fe1 Fe4 Fe3 70.04(3) . . . . ?
S3 Fe3 S1 Fe2 -91.98(5) . . . . ?
S4 Fe3 S1 Fe2 19.54(5) . . . . ?
P3B Fe3 S1 Fe2 143.02(13) . . . . ?
P3 Fe3 S1 Fe2 137.60(14) . . . . ?
Fe4 Fe3 S1 Fe2 -36.48(4) . . . . ?
Fe1 Fe3 S1 Fe2 -74.51(4) . . . . ?
S3 Fe3 S1 Fe1 -17.47(5) . . . . ?
S4 Fe3 S1 Fe1 94.05(5) . . . . ?
P3B Fe3 S1 Fe1 -142.47(13) . . . . ?
P3 Fe3 S1 Fe1 -147.89(14) . . . . ?
Fe2 Fe3 S1 Fe1 74.51(4) . . . . ?
Fe4 Fe3 S1 Fe1 38.03(4) . . . . ?
S4 Fe2 S1 Fe3 -20.14(5) . . . . ?
S2 Fe2 S1 Fe3 91.27(5) . . . . ?
P1 Fe2 S1 Fe3 -151.17(5) . . . . ?
Fe1 Fe2 S1 Fe3 77.68(4) . . . . ?
Fe4 Fe2 S1 Fe3 36.72(4) . . . . ?
S4 Fe2 S1 Fe1 -97.82(5) . . . . ?
S2 Fe2 S1 Fe1 13.59(5) . . . . ?
P1 Fe2 S1 Fe1 131.15(5) . . . . ?
Fe3 Fe2 S1 Fe1 -77.68(4) . . . . ?
Fe4 Fe2 S1 Fe1 -40.96(4) . . . . ?
S3 Fe1 S1 Fe3 17.40(5) . . . . ?
S5 Fe1 S1 Fe3 146.16(5) . . . . ?
S2 Fe1 S1 Fe3 -89.97(5) . . . . ?
Fe2 Fe1 S1 Fe3 -76.84(4) . . . . ?
Fe4 Fe1 S1 Fe3 -37.15(4) . . . . ?
S3 Fe1 S1 Fe2 94.24(5) . . . . ?
S5 Fe1 S1 Fe2 -137.00(5) . . . . ?
S2 Fe1 S1 Fe2 -13.13(5) . . . . ?
Fe3 Fe1 S1 Fe2 76.84(4) . . . . ?
Fe4 Fe1 S1 Fe2 39.70(4) . . . . ?
S3 Fe4 S2 Fe2 91.83(5) . . . . ?
S4 Fe4 S2 Fe2 -19.18(5) . . . . ?
P2 Fe4 S2 Fe2 -138.19(8) . . . . ?
P2B Fe4 S2 Fe2 -145.71(16) . . . . ?
Fe3 Fe4 S2 Fe2 36.24(4) . . . . ?
Fe1 Fe4 S2 Fe2 74.27(4) . . . . ?
S3 Fe4 S2 Fe1 17.56(5) . . . . ?
S4 Fe4 S2 Fe1 -93.44(5) . . . . ?
P2 Fe4 S2 Fe1 147.55(9) . . . . ?
P2B Fe4 S2 Fe1 140.02(16) . . . . ?
Fe2 Fe4 S2 Fe1 -74.27(4) . . . . ?
Fe3 Fe4 S2 Fe1 -38.02(4) . . . . ?
S4 Fe2 S2 Fe4 19.87(5) . . . . ?
S1 Fe2 S2 Fe4 -91.78(6) . . . . ?
P1 Fe2 S2 Fe4 152.31(6) . . . . ?
Fe1 Fe2 S2 Fe4 -78.13(4) . . . . ?
Fe3 Fe2 S2 Fe4 -36.77(4) . . . . ?
S4 Fe2 S2 Fe1 98.01(5) . . . . ?
S1 Fe2 S2 Fe1 -13.65(5) . . . . ?
P1 Fe2 S2 Fe1 -129.56(6) . . . . ?
Fe3 Fe2 S2 Fe1 41.36(4) . . . . ?
Fe4 Fe2 S2 Fe1 78.13(4) . . . . ?
S3 Fe1 S2 Fe4 -17.44(5) . . . . ?
S5 Fe1 S2 Fe4 -154.47(5) . . . . ?
S1 Fe1 S2 Fe4 90.31(5) . . . . ?
Fe2 Fe1 S2 Fe4 77.24(4) . . . . ?
Fe3 Fe1 S2 Fe4 37.29(4) . . . . ?
S3 Fe1 S2 Fe2 -94.67(5) . . . . ?
S5 Fe1 S2 Fe2 128.29(5) . . . . ?
S1 Fe1 S2 Fe2 13.07(5) . . . . ?
Fe3 Fe1 S2 Fe2 -39.94(4) . . . . ?
Fe4 Fe1 S2 Fe2 -77.24(4) . . . . ?
S5 Fe1 S3 Fe4 150.84(6) . . . . ?
S2 Fe1 S3 Fe4 17.02(5) . . . . ?
S1 Fe1 S3 Fe4 -93.23(5) . . . . ?
Fe2 Fe1 S3 Fe4 -38.27(4) . . . . ?
Fe3 Fe1 S3 Fe4 -76.25(4) . . . . ?
S5 Fe1 S3 Fe3 -132.91(6) . . . . ?
S2 Fe1 S3 Fe3 93.27(5) . . . . ?
S1 Fe1 S3 Fe3 -16.98(5) . . . . ?
Fe2 Fe1 S3 Fe3 37.98(4) . . . . ?
Fe4 Fe1 S3 Fe3 76.25(4) . . . . ?
S2 Fe4 S3 Fe1 -17.97(5) . . . . ?
S4 Fe4 S3 Fe1 91.61(5) . . . . ?
P2 Fe4 S3 Fe1 -137.19(10) . . . . ?
P2B Fe4 S3 Fe1 -147.54(15) . . . . ?
Fe2 Fe4 S3 Fe1 37.83(4) . . . . ?
Fe3 Fe4 S3 Fe1 77.16(4) . . . . ?
S2 Fe4 S3 Fe3 -95.13(5) . . . . ?
S4 Fe4 S3 Fe3 14.45(5) . . . . ?
P2 Fe4 S3 Fe3 145.65(10) . . . . ?
P2B Fe4 S3 Fe3 135.30(15) . . . . ?
Fe2 Fe4 S3 Fe3 -39.33(4) . . . . ?
Fe1 Fe4 S3 Fe3 -77.16(4) . . . . ?
S1 Fe3 S3 Fe1 17.93(5) . . . . ?
S4 Fe3 S3 Fe1 -92.13(5) . . . . ?
P3B Fe3 S3 Fe1 150.58(13) . . . . ?
P3 Fe3 S3 Fe1 141.20(13) . . . . ?
Fe2 Fe3 S3 Fe1 -37.88(4) . . . . ?
Fe4 Fe3 S3 Fe1 -77.57(4) . . . . ?
S1 Fe3 S3 Fe4 95.50(6) . . . . ?
S4 Fe3 S3 Fe4 -14.55(5) . . . . ?
P3B Fe3 S3 Fe4 -131.85(14) . . . . ?
P3 Fe3 S3 Fe4 -141.23(13) . . . . ?
Fe2 Fe3 S3 Fe4 39.69(4) . . . . ?
Fe1 Fe3 S3 Fe4 77.57(4) . . . . ?
S1 Fe2 S4 Fe3 19.65(5) . . . . ?
S2 Fe2 S4 Fe3 -95.38(5) . . . . ?
P1 Fe2 S4 Fe3 140.50(7) . . . . ?
Fe1 Fe2 S4 Fe3 -38.08(4) . . . . ?
Fe4 Fe2 S4 Fe3 -76.17(4) . . . . ?
S1 Fe2 S4 Fe4 95.82(5) . . . . ?
S2 Fe2 S4 Fe4 -19.21(5) . . . . ?
P1 Fe2 S4 Fe4 -143.34(7) . . . . ?
Fe1 Fe2 S4 Fe4 38.08(4) . . . . ?
Fe3 Fe2 S4 Fe4 76.17(4) . . . . ?
S1 Fe3 S4 Fe2 -19.94(5) . . . . ?
S3 Fe3 S4 Fe2 91.15(5) . . . . ?
P3B Fe3 S4 Fe2 -151.48(16) . . . . ?
P3 Fe3 S4 Fe2 -136.56(13) . . . . ?
Fe4 Fe3 S4 Fe2 76.72(4) . . . . ?
Fe1 Fe3 S4 Fe2 36.59(4) . . . . ?
S1 Fe3 S4 Fe4 -96.67(5) . . . . ?
S3 Fe3 S4 Fe4 14.43(5) . . . . ?
P3B Fe3 S4 Fe4 131.79(16) . . . . ?
P3 Fe3 S4 Fe4 146.72(13) . . . . ?
Fe2 Fe3 S4 Fe4 -76.72(4) . . . . ?
Fe1 Fe3 S4 Fe4 -40.13(4) . . . . ?
S2 Fe4 S4 Fe2 19.69(5) . . . . ?
S3 Fe4 S4 Fe2 -90.80(5) . . . . ?
P2 Fe4 S4 Fe2 133.08(11) . . . . ?
P2B Fe4 S4 Fe2 150.86(14) . . . . ?
Fe3 Fe4 S4 Fe2 -76.35(5) . . . . ?
Fe1 Fe4 S4 Fe2 -36.42(4) . . . . ?
S2 Fe4 S4 Fe3 96.04(5) . . . . ?
S3 Fe4 S4 Fe3 -14.45(5) . . . . ?
P2 Fe4 S4 Fe3 -150.57(11) . . . . ?
P2B Fe4 S4 Fe3 -132.79(14) . . . . ?
Fe2 Fe4 S4 Fe3 76.35(5) . . . . ?
Fe1 Fe4 S4 Fe3 39.93(4) . . . . ?
S3 Fe1 S5 Si1 -78.09(9) . . . . ?
S2 Fe1 S5 Si1 49.71(9) . . . . ?
S1 Fe1 S5 Si1 166.35(7) . . . . ?
Fe2 Fe1 S5 Si1 114.72(8) . . . . ?
Fe3 Fe1 S5 Si1 -149.06(7) . . . . ?
Fe4 Fe1 S5 Si1 -5.71(17) . . . . ?
Fe1 S5 Si1 C1 27.44(19) . . . . ?
Fe1 S5 Si1 C7 -93.6(2) . . . . ?
Fe1 S5 Si1 C4 145.7(2) . . . . ?
C7 Si1 C1 C2 -41.1(5) . . . . ?
C4 Si1 C1 C2 79.4(5) . . . . ?
S5 Si1 C1 C2 -163.9(4) . . . . ?
C7 Si1 C1 C3 -169.0(4) . . . . ?
C4 Si1 C1 C3 -48.5(4) . . . . ?
S5 Si1 C1 C3 68.3(4) . . . . ?
C1 Si1 C4 C5 163.4(6) . . . . ?
C7 Si1 C4 C5 -77.0(6) . . . . ?
S5 Si1 C4 C5 44.6(6) . . . . ?
C1 Si1 C4 C6 -60.5(16) . . . . ?
C7 Si1 C4 C6 59.1(16) . . . . ?
S5 Si1 C4 C6 -179.3(16) . . . . ?
C1 Si1 C4 C6B -81.7(18) . . . . ?
C7 Si1 C4 C6B 37.9(18) . . . . ?
S5 Si1 C4 C6B 159.5(18) . . . . ?
C1 Si1 C7 C9 -55.0(5) . . . . ?
C4 Si1 C7 C9 -174.8(5) . . . . ?
S5 Si1 C7 C9 66.7(5) . . . . ?
C1 Si1 C7 C8 179.3(6) . . . . ?
C4 Si1 C7 C8 59.5(7) . . . . ?
S5 Si1 C7 C8 -59.1(6) . . . . ?
S4 Fe2 P1 C14 -177.9(9) . . . . ?
S1 Fe2 P1 C14 -57.8(10) . . . . ?
S2 Fe2 P1 C14 60.1(10) . . . . ?
Fe1 Fe2 P1 C14 0.2(10) . . . . ?
Fe3 Fe2 P1 C14 -103.3(9) . . . . ?
Fe4 Fe2 P1 C14 106.9(10) . . . . ?
S4 Fe2 P1 C17B 68.1(6) . . . . ?
S1 Fe2 P1 C17B -171.8(6) . . . . ?
S2 Fe2 P1 C17B -53.9(6) . . . . ?
Fe1 Fe2 P1 C17B -113.7(6) . . . . ?
Fe3 Fe2 P1 C17B 142.7(6) . . . . ?
Fe4 Fe2 P1 C17B -7.1(7) . . . . ?
S4 Fe2 P1 C11 -53.5(3) . . . . ?
S1 Fe2 P1 C11 66.5(3) . . . . ?
S2 Fe2 P1 C11 -175.6(3) . . . . ?
Fe1 Fe2 P1 C11 124.6(3) . . . . ?
Fe3 Fe2 P1 C11 21.0(3) . . . . ?
Fe4 Fe2 P1 C11 -128.8(3) . . . . ?
S4 Fe2 P1 C14B -168.4(13) . . . . ?
S1 Fe2 P1 C14B -48.3(13) . . . . ?
S2 Fe2 P1 C14B 69.6(13) . . . . ?
Fe1 Fe2 P1 C14B 9.8(13) . . . . ?
Fe3 Fe2 P1 C14B -93.8(13) . . . . ?
Fe4 Fe2 P1 C14B 116.4(13) . . . . ?
S4 Fe2 P1 C17 67.5(5) . . . . ?
S1 Fe2 P1 C17 -172.4(5) . . . . ?
S2 Fe2 P1 C17 -54.5(5) . . . . ?
Fe1 Fe2 P1 C17 -114.3(5) . . . . ?
Fe3 Fe2 P1 C17 142.1(5) . . . . ?
Fe4 Fe2 P1 C17 -7.7(5) . . . . ?
C14 P1 C11 C13 -176.8(10) . . . . ?
C17B P1 C11 C13 -68.8(9) . . . . ?
C14B P1 C11 C13 174.1(13) . . . . ?
C17 P1 C11 C13 -69.7(7) . . . . ?
Fe2 P1 C11 C13 55.3(6) . . . . ?
C14 P1 C11 C12 60.3(10) . . . . ?
C17B P1 C11 C12 168.4(8) . . . . ?
C14B P1 C11 C12 51.2(13) . . . . ?
C17 P1 C11 C12 167.4(7) . . . . ?
Fe2 P1 C11 C12 -67.6(5) . . . . ?
C17B P1 C14 C15 68.4(18) . . . . ?
C11 P1 C14 C15 -179.0(14) . . . . ?
C14B P1 C14 C15 -116(11) . . . . ?
C17 P1 C14 C15 70.0(17) . . . . ?
Fe2 P1 C14 C15 -51.8(17) . . . . ?
C17B P1 C14 C16 -56.8(18) . . . . ?
C11 P1 C14 C16 55.8(17) . . . . ?
C14B P1 C14 C16 119(11) . . . . ?
C17 P1 C14 C16 -55.2(18) . . . . ?
Fe2 P1 C14 C16 -177.0(13) . . . . ?
C14 P1 C14B C16B -64(10) . . . . ?
C17B P1 C14B C16B -59.0(17) . . . . ?
C11 P1 C14B C16B 55.8(15) . . . . ?
C17 P1 C14B C16B -57.3(17) . . . . ?
Fe2 P1 C14B C16B 177.0(12) . . . . ?
C14 P1 C14B C15B 66(10) . . . . ?
C17B P1 C14B C15B 70.3(14) . . . . ?
C11 P1 C14B C15B -174.9(10) . . . . ?
C17 P1 C14B C15B 72.0(14) . . . . ?
Fe2 P1 C14B C15B -53.7(14) . . . . ?
C14 P1 C17 C19 -152.5(14) . . . . ?
C17B P1 C17 C19 -51(36) . . . . ?
C11 P1 C17 C19 95.3(10) . . . . ?
C14B P1 C17 C19 -153.5(12) . . . . ?
Fe2 P1 C17 C19 -29.8(11) . . . . ?
C14 P1 C17 C18 81.6(11) . . . . ?
C17B P1 C17 C18 -177(37) . . . . ?
C11 P1 C17 C18 -30.6(4) . . . . ?
C14B P1 C17 C18 80.5(8) . . . . ?
Fe2 P1 C17 C18 -155.67(11) . . . . ?
C14 P1 C17B C18B 84.0(16) . . . . ?
C11 P1 C17B C18B -28.9(13) . . . . ?
C14B P1 C17B C18B 83.1(14) . . . . ?
C17 P1 C17B C18B 5(36) . . . . ?
Fe2 P1 C17B C18B -153.9(10) . . . . ?
C14 P1 C17B C19B -145.9(17) . . . . ?
C11 P1 C17B C19B 101.3(14) . . . . ?
C14B P1 C17B C19B -146.7(14) . . . . ?
C17 P1 C17B C19B 135(37) . . . . ?
Fe2 P1 C17B C19B -23.8(15) . . . . ?
S2 Fe4 P2 C24 174.5(4) . . . . ?
S3 Fe4 P2 C24 -66.2(4) . . . . ?
S4 Fe4 P2 C24 61.9(4) . . . . ?
P2B Fe4 P2 C24 -29.2(6) . . . . ?
Fe2 Fe4 P2 C24 121.0(4) . . . . ?
Fe3 Fe4 P2 C24 5.9(5) . . . . ?
Fe1 Fe4 P2 C24 -136.2(4) . . . . ?
S2 Fe4 P2 C21 50.9(4) . . . . ?
S3 Fe4 P2 C21 170.2(4) . . . . ?
S4 Fe4 P2 C21 -61.7(4) . . . . ?
P2B Fe4 P2 C21 -152.8(7) . . . . ?
Fe2 Fe4 P2 C21 -2.6(4) . . . . ?
Fe3 Fe4 P2 C21 -117.7(4) . . . . ?
Fe1 Fe4 P2 C21 100.2(4) . . . . ?
S2 Fe4 P2 C27 -63.7(4) . . . . ?
S3 Fe4 P2 C27 55.5(4) . . . . ?
S4 Fe4 P2 C27 -176.4(4) . . . . ?
P2B Fe4 P2 C27 92.6(7) . . . . ?
Fe2 Fe4 P2 C27 -117.2(4) . . . . ?
Fe3 Fe4 P2 C27 127.7(4) . . . . ?
Fe1 Fe4 P2 C27 -14.4(5) . . . . ?
C24 P2 C21 C23 56.9(9) . . . . ?
C27 P2 C21 C23 -54.3(9) . . . . ?
Fe4 P2 C21 C23 -173.4(6) . . . . ?
C24 P2 C21 C22 -65.7(7) . . . . ?
C27 P2 C21 C22 -176.9(6) . . . . ?
Fe4 P2 C21 C22 64.0(7) . . . . ?
C21 P2 C24 C26 71.6(8) . . . . ?
C27 P2 C24 C26 -178.9(8) . . . . ?
Fe4 P2 C24 C26 -54.7(8) . . . . ?
C21 P2 C24 C25 -142.3(8) . . . . ?
C27 P2 C24 C25 -32.9(9) . . . . ?
Fe4 P2 C24 C25 91.4(8) . . . . ?
C24 P2 C27 C28 -156.3(7) . . . . ?
C21 P2 C27 C28 -44.7(8) . . . . ?
Fe4 P2 C27 C28 75.2(8) . . . . ?
C24 P2 C27 C29 77.1(8) . . . . ?
C21 P2 C27 C29 -171.3(7) . . . . ?
Fe4 P2 C27 C29 -51.4(8) . . . . ?
S2 Fe4 P2B C27B -31.8(7) . . . . ?
S3 Fe4 P2B C27B 89.0(7) . . . . ?
S4 Fe4 P2B C27B -154.2(7) . . . . ?
P2 Fe4 P2B C27B -58.4(8) . . . . ?
Fe2 Fe4 P2B C27B -101.9(7) . . . . ?
Fe3 Fe4 P2B C27B 145.4(6) . . . . ?
Fe1 Fe4 P2B C27B 38.7(8) . . . . ?
S2 Fe4 P2B C24B -156.9(7) . . . . ?
S3 Fe4 P2B C24B -36.1(7) . . . . ?
S4 Fe4 P2B C24B 80.7(7) . . . . ?
P2 Fe4 P2B C24B 176.6(10) . . . . ?
Fe2 Fe4 P2B C24B 133.1(7) . . . . ?
Fe3 Fe4 P2B C24B 20.4(8) . . . . ?
Fe1 Fe4 P2B C24B -86.4(7) . . . . ?
S2 Fe4 P2B C21B 89.5(5) . . . . ?
S3 Fe4 P2B C21B -149.7(5) . . . . ?
S4 Fe4 P2B C21B -32.9(5) . . . . ?
P2 Fe4 P2B C21B 62.9(7) . . . . ?
Fe2 Fe4 P2B C21B 19.5(6) . . . . ?
Fe3 Fe4 P2B C21B -93.3(5) . . . . ?
Fe1 Fe4 P2B C21B 160.0(5) . . . . ?
C27B P2B C21B C22B -156.1(10) . . . . ?
C24B P2B C21B C22B -44.5(12) . . . . ?
Fe4 P2B C21B C22B 78.1(10) . . . . ?
C27B P2B C21B C23B 70.3(11) . . . . ?
C24B P2B C21B C23B -178.1(10) . . . . ?
Fe4 P2B C21B C23B -55.5(10) . . . . ?
C27B P2B C24B C25B -157.4(12) . . . . ?
C21B P2B C24B C25B 89.6(13) . . . . ?
Fe4 P2B C24B C25B -27.8(15) . . . . ?
C27B P2B C24B C26B 54.9(15) . . . . ?
C21B P2B C24B C26B -58.0(15) . . . . ?
Fe4 P2B C24B C26B -175.4(11) . . . . ?
C24B P2B C27B C29B 81.8(11) . . . . ?
C21B P2B C27B C29B -169.7(10) . . . . ?
Fe4 P2B C27B C29B -48.2(12) . . . . ?
C24B P2B C27B C28B -152.2(9) . . . . ?
C21B P2B C27B C28B -43.7(10) . . . . ?
Fe4 P2B C27B C28B 77.9(10) . . . . ?
S1 Fe3 P3 C31 80.7(7) . . . . ?
S3 Fe3 P3 C31 -41.0(7) . . . . ?
S4 Fe3 P3 C31 -165.5(7) . . . . ?
P3B Fe3 P3 C31 -80.1(11) . . . . ?
Fe2 Fe3 P3 C31 137.6(6) . . . . ?
Fe4 Fe3 P3 C31 -110.0(7) . . . . ?
Fe1 Fe3 P3 C31 27.0(8) . . . . ?
S1 Fe3 P3 C37 -37.0(5) . . . . ?
S3 Fe3 P3 C37 -158.8(4) . . . . ?
S4 Fe3 P3 C37 76.7(5) . . . . ?
P3B Fe3 P3 C37 162.1(11) . . . . ?
Fe2 Fe3 P3 C37 19.8(5) . . . . ?
Fe4 Fe3 P3 C37 132.3(4) . . . . ?
Fe1 Fe3 P3 C37 -90.8(5) . . . . ?
S1 Fe3 P3 C34 -149.2(6) . . . . ?
S3 Fe3 P3 C34 89.1(6) . . . . ?
S4 Fe3 P3 C34 -35.4(6) . . . . ?
P3B Fe3 P3 C34 50.0(9) . . . . ?
Fe2 Fe3 P3 C34 -92.3(6) . . . . ?
Fe4 Fe3 P3 C34 20.1(7) . . . . ?
Fe1 Fe3 P3 C34 157.1(6) . . . . ?
C37 P3 C31 C32 178.1(8) . . . . ?
C34 P3 C31 C32 -73.0(10) . . . . ?
Fe3 P3 C31 C32 59.1(9) . . . . ?
C37 P3 C31 C33 67.0(10) . . . . ?
C34 P3 C31 C33 175.8(10) . . . . ?
Fe3 P3 C31 C33 -52.1(12) . . . . ?
C31 P3 C34 C35 116.1(14) . . . . ?
C37 P3 C34 C35 -134.3(13) . . . . ?
Fe3 P3 C34 C35 -19.9(16) . . . . ?
C31 P3 C34 C36 -29.6(14) . . . . ?
C37 P3 C34 C36 80.0(12) . . . . ?
Fe3 P3 C34 C36 -165.6(9) . . . . ?
C31 P3 C37 C38 45.4(10) . . . . ?
C34 P3 C37 C38 -67.5(10) . . . . ?
Fe3 P3 C37 C38 173.6(8) . . . . ?
C31 P3 C37 C39 172.7(8) . . . . ?
C34 P3 C37 C39 59.9(9) . . . . ?
Fe3 P3 C37 C39 -59.1(8) . . . . ?
S1 Fe3 P3B C31B 50.7(7) . . . . ?
S3 Fe3 P3B C31B -72.7(7) . . . . ?
S4 Fe3 P3B C31B 171.9(7) . . . . ?
P3 Fe3 P3B C31B 72.2(11) . . . . ?
Fe2 Fe3 P3B C31B 123.8(7) . . . . ?
Fe4 Fe3 P3B C31B -130.0(7) . . . . ?
Fe1 Fe3 P3B C31B -23.5(8) . . . . ?
S1 Fe3 P3B C37B -97.3(8) . . . . ?
S3 Fe3 P3B C37B 139.3(8) . . . . ?
S4 Fe3 P3B C37B 23.9(9) . . . . ?
P3 Fe3 P3B C37B -75.8(11) . . . . ?
Fe2 Fe3 P3B C37B -24.3(10) . . . . ?
Fe4 Fe3 P3B C37B 82.0(9) . . . . ?
Fe1 Fe3 P3B C37B -171.5(8) . . . . ?
S1 Fe3 P3B C34B 155.9(4) . . . . ?
S3 Fe3 P3B C34B 32.5(4) . . . . ?
S4 Fe3 P3B C34B -83.0(4) . . . . ?
P3 Fe3 P3B C34B 177.3(10) . . . . ?
Fe2 Fe3 P3B C34B -131.1(4) . . . . ?
Fe4 Fe3 P3B C34B -24.8(4) . . . . ?
Fe1 Fe3 P3B C34B 81.6(5) . . . . ?
C37B P3B C31B C33B -158.6(13) . . . . ?
C34B P3B C31B C33B -57.7(14) . . . . ?
Fe3 P3B C31B C33B 51.5(16) . . . . ?
C37B P3B C31B C32B 70.9(12) . . . . ?
C34B P3B C31B C32B 171.8(7) . . . . ?
Fe3 P3B C31B C32B -78.9(7) . . . . ?
C31B P3B C34B C36B -177.3(8) . . . . ?
C37B P3B C34B C36B -57.9(9) . . . . ?
Fe3 P3B C34B C36B 68.5(8) . . . . ?
C31B P3B C34B C35B -51.2(9) . . . . ?
C37B P3B C34B C35B 68.2(9) . . . . ?
Fe3 P3B C34B C35B -165.4(7) . . . . ?
C31B P3B C37B C38B 17.6(19) . . . . ?
C34B P3B C37B C38B -85.0(14) . . . . ?
Fe3 P3B C37B C38B 163.5(11) . . . . ?
C31B P3B C37B C39B -102.4(11) . . . . ?
C34B P3B C37B C39B 155.1(8) . . . . ?
Fe3 P3B C37B C39B 43.6(12) . . . . ?
