#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317187.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_4317187
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         'C27 H63 Br Fe4 P3 S4'
_chemical_formula_sum            'C27 H63 Br Fe4 P3 S4'
_chemical_formula_weight         912.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.874(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5180(5)
_cell_length_b                   13.3790(4)
_cell_length_c                   18.8744(6)
_cell_measurement_reflns_used    22947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.967
_cell_measurement_theta_min      2.205
_cell_volume                     3881.7(2)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83523
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  0.6913
_exptl_absorpt_correction_T_min  0.4272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            Black-brown
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0312
_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)+(0.0369P)²+8.8746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                6180
_reflns_number_total             7607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101702b_si_001_08.cif
_cod_data_source_block           '[Fe4S4(PPri3)3(Br)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4317187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25979(3) 0.21694(3) 0.24076(2) 0.01904(11) Uani 1 1 d . . .
Fe2 Fe 0.13567(3) 0.07916(3) 0.22713(2) 0.01824(11) Uani 1 1 d . . .
Fe3 Fe 0.25026(3) 0.08397(3) 0.34536(2) 0.01810(11) Uani 1 1 d . . .
Fe4 Fe 0.29777(3) 0.02570(4) 0.21814(2) 0.01855(11) Uani 1 1 d . . .
S1 S 0.21636(5) 0.12148(6) 0.13988(4) 0.02108(17) Uani 1 1 d . . .
S2 S 0.15256(5) 0.20045(6) 0.31281(4) 0.02025(17) Uani 1 1 d . . .
S3 S 0.20080(5) -0.05297(6) 0.27978(4) 0.02037(17) Uani 1 1 d . . .
S4 S 0.37188(5) 0.13209(6) 0.29872(4) 0.02084(17) Uani 1 1 d . . .
Br1 Br 0.27799(3) 0.38700(3) 0.21379(2) 0.03061(10) Uani 1 1 d . . .
P1 P -0.01778(6) 0.08038(7) 0.19237(5) 0.0272(2) Uani 1 1 d . . .
P2 P 0.28144(5) 0.06270(6) 0.46933(4) 0.01766(17) Uani 1 1 d . . .
P3 P 0.39299(5) -0.08267(6) 0.16991(4) 0.01905(18) Uani 1 1 d . . .
C1 C -0.0666(3) 0.1185(3) 0.2746(2) 0.0401(10) Uani 1 1 d . . .
H1 H -0.0371 0.1802 0.2924 0.048 Uiso 1 1 calc R . .
C2 C -0.1630(3) 0.1419(4) 0.2613(3) 0.0530(12) Uani 1 1 d . . .
H2A H -0.1939 0.0856 0.2388 0.080 Uiso 1 1 calc R . .
H2B H -0.1726 0.1992 0.2306 0.080 Uiso 1 1 calc R . .
H2C H -0.1836 0.1557 0.3060 0.080 Uiso 1 1 calc R . .
C3 C -0.0466(3) 0.0432(3) 0.3310(2) 0.0432(10) Uani 1 1 d . . .
H3A H -0.0601 0.0696 0.3756 0.065 Uiso 1 1 calc R . .
H3B H 0.0141 0.0265 0.3357 0.065 Uiso 1 1 calc R . .
H3C H -0.0808 -0.0156 0.3188 0.065 Uiso 1 1 calc R . .
C4 C -0.0528(2) 0.1798(3) 0.1276(2) 0.0290(8) Uani 1 1 d . . .
H4 H -0.1166 0.1814 0.1200 0.035 Uiso 1 1 calc R . .
C5 C -0.0204(3) 0.2786(3) 0.1580(2) 0.0365(9) Uani 1 1 d . . .
H5A H 0.0420 0.2777 0.1669 0.055 Uiso 1 1 calc R . .
H5B H -0.0433 0.2906 0.2020 0.055 Uiso 1 1 calc R . .
H5C H -0.0392 0.3308 0.1245 0.055 Uiso 1 1 calc R . .
C6 C -0.0214(3) 0.1597(4) 0.0563(2) 0.0470(11) Uani 1 1 d . . .
H6A H -0.0387 0.2138 0.0240 0.070 Uiso 1 1 calc R . .
H6B H -0.0464 0.0985 0.0365 0.070 Uiso 1 1 calc R . .
H6C H 0.0409 0.1542 0.0632 0.070 Uiso 1 1 calc R . .
C7 C -0.0692(3) -0.0370(3) 0.1636(2) 0.0380(9) Uani 1 1 d . . .
H7 H -0.0799 -0.0723 0.2071 0.046 Uiso 1 1 calc R . .
C8 C -0.1565(3) -0.0289(4) 0.1166(3) 0.0510(12) Uani 1 1 d . . .
H8A H -0.1475 -0.0120 0.0687 0.077 Uiso 1 1 calc R . .
H8B H -0.1908 0.0222 0.1351 0.077 Uiso 1 1 calc R . .
H8C H -0.1865 -0.0917 0.1163 0.077 Uiso 1 1 calc R . .
C9 C -0.0056(3) -0.1025(3) 0.1279(2) 0.0444(11) Uani 1 1 d . . .
H9A H -0.0320 -0.1662 0.1155 0.067 Uiso 1 1 calc R . .
H9B H 0.0469 -0.1122 0.1605 0.067 Uiso 1 1 calc R . .
H9C H 0.0080 -0.0700 0.0854 0.067 Uiso 1 1 calc R . .
C10 C 0.3350(2) 0.1741(2) 0.51342(17) 0.0216(7) Uani 1 1 d . . .
H10 H 0.3261 0.1739 0.5638 0.026 Uiso 1 1 calc R . .
C11 C 0.2956(2) 0.2688(3) 0.47844(19) 0.0244(7) Uani 1 1 d . . .
H11A H 0.3191 0.3259 0.5053 0.037 Uiso 1 1 calc R . .
H11B H 0.2336 0.2673 0.4775 0.037 Uiso 1 1 calc R . .
H11C H 0.3092 0.2731 0.4304 0.037 Uiso 1 1 calc R . .
C12 C 0.4316(2) 0.1745(3) 0.50945(19) 0.0265(8) Uani 1 1 d . . .
H12A H 0.4412 0.1667 0.4606 0.040 Uiso 1 1 calc R . .
H12B H 0.4588 0.1203 0.5375 0.040 Uiso 1 1 calc R . .
H12C H 0.4562 0.2367 0.5278 0.040 Uiso 1 1 calc R . .
C13 C 0.1874(2) 0.0392(3) 0.51661(18) 0.0223(7) Uani 1 1 d . . .
H13 H 0.2095 0.0208 0.5660 0.027 Uiso 1 1 calc R . .
C14 C 0.1299(2) 0.1305(3) 0.5187(2) 0.0299(8) Uani 1 1 d . . .
H14A H 0.1117 0.1535 0.4708 0.045 Uiso 1 1 calc R . .
H14B H 0.1619 0.1824 0.5458 0.045 Uiso 1 1 calc R . .
H14C H 0.0797 0.1133 0.5407 0.045 Uiso 1 1 calc R . .
C15 C 0.1345(2) -0.0472(3) 0.4830(2) 0.0310(8) Uani 1 1 d . . .
H15A H 0.0816 -0.0526 0.5038 0.047 Uiso 1 1 calc R . .
H15B H 0.1673 -0.1079 0.4914 0.047 Uiso 1 1 calc R . .
H15C H 0.1209 -0.0362 0.4325 0.047 Uiso 1 1 calc R . .
C16 C 0.3581(2) -0.0405(2) 0.49571(18) 0.0219(7) Uani 1 1 d . . .
H16 H 0.4140 -0.0195 0.4819 0.026 Uiso 1 1 calc R . .
C17 C 0.3342(2) -0.1372(3) 0.45535(19) 0.0260(7) Uani 1 1 d . . .
H17A H 0.3828 -0.1822 0.4620 0.039 Uiso 1 1 calc R . .
H17B H 0.3192 -0.1230 0.4053 0.039 Uiso 1 1 calc R . .
H17C H 0.2853 -0.1674 0.4732 0.039 Uiso 1 1 calc R . .
C18 C 0.3746(3) -0.0576(3) 0.57564(19) 0.0303(8) Uani 1 1 d . . .
H18A H 0.3241 -0.0874 0.5911 0.045 Uiso 1 1 calc R . .
H18B H 0.3866 0.0051 0.5996 0.045 Uiso 1 1 calc R . .
H18C H 0.4235 -0.1015 0.5869 0.045 Uiso 1 1 calc R . .
C19 C 0.4367(2) -0.1852(3) 0.22926(18) 0.0247(7) Uani 1 1 d . . .
H19 H 0.4822 -0.2187 0.2068 0.030 Uiso 1 1 calc R . .
C20 C 0.3693(3) -0.2626(3) 0.2411(2) 0.0335(9) Uani 1 1 d . . .
H20A H 0.3956 -0.3133 0.2730 0.050 Uiso 1 1 calc R . .
H20B H 0.3464 -0.2924 0.1962 0.050 Uiso 1 1 calc R . .
H20C H 0.3229 -0.2312 0.2618 0.050 Uiso 1 1 calc R . .
C21 C 0.4786(3) -0.1429(3) 0.30023(19) 0.0332(9) Uani 1 1 d . . .
H21A H 0.4361 -0.1063 0.3221 0.050 Uiso 1 1 calc R . .
H21B H 0.5254 -0.0991 0.2924 0.050 Uiso 1 1 calc R . .
H21C H 0.5009 -0.1967 0.3311 0.050 Uiso 1 1 calc R . .
C22 C 0.3404(2) -0.1440(3) 0.08756(18) 0.0255(7) Uani 1 1 d . . .
H22 H 0.3708 -0.2071 0.0820 0.031 Uiso 1 1 calc R . .
C23 C 0.2460(2) -0.1681(3) 0.0948(2) 0.0329(9) Uani 1 1 d . . .
H23A H 0.2135 -0.1071 0.0950 0.049 Uiso 1 1 calc R . .
H23B H 0.2436 -0.2036 0.1386 0.049 Uiso 1 1 calc R . .
H23C H 0.2215 -0.2088 0.0551 0.049 Uiso 1 1 calc R . .
C24 C 0.3420(3) -0.0832(3) 0.02008(19) 0.0323(8) Uani 1 1 d . . .
H24A H 0.3112 -0.1185 -0.0199 0.048 Uiso 1 1 calc R . .
H24B H 0.4011 -0.0728 0.0122 0.048 Uiso 1 1 calc R . .
H24C H 0.3145 -0.0198 0.0251 0.048 Uiso 1 1 calc R . .
C25 C 0.4936(2) -0.0201(3) 0.15181(19) 0.0253(7) Uani 1 1 d . . .
H25 H 0.5253 -0.0041 0.1990 0.030 Uiso 1 1 calc R . .
C26 C 0.4762(2) 0.0799(3) 0.1148(2) 0.0288(8) Uani 1 1 d . . .
H26A H 0.5299 0.1156 0.1154 0.043 Uiso 1 1 calc R . .
H26B H 0.4371 0.1182 0.1394 0.043 Uiso 1 1 calc R . .
H26C H 0.4504 0.0692 0.0662 0.043 Uiso 1 1 calc R . .
C27 C 0.5553(2) -0.0851(3) 0.1158(2) 0.0330(9) Uani 1 1 d . . .
H27A H 0.5284 -0.1025 0.0686 0.050 Uiso 1 1 calc R . .
H27B H 0.5683 -0.1448 0.1433 0.050 Uiso 1 1 calc R . .
H27C H 0.6081 -0.0489 0.1128 0.050 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
S4 Fe1 S2 103.87(3) . . ?
S4 Fe1 S1 103.99(3) . . ?
S2 Fe1 S1 106.31(3) . . ?
S4 Fe1 Br1 119.21(3) . . ?
S2 Fe1 Br1 109.77(3) . . ?
S1 Fe1 Br1 112.64(3) . . ?
S4 Fe1 Fe2 101.58(3) . . ?
S2 Fe1 Fe2 54.27(2) . . ?
S1 Fe1 Fe2 53.93(2) . . ?
Br1 Fe1 Fe2 139.18(2) . . ?
S4 Fe1 Fe4 54.40(3) . . ?
S2 Fe1 Fe4 101.30(3) . . ?
S1 Fe1 Fe4 52.14(2) . . ?
Br1 Fe1 Fe4 148.64(2) . . ?
Fe2 Fe1 Fe4 59.500(17) . . ?
S4 Fe1 Fe3 54.48(3) . . ?
S2 Fe1 Fe3 51.86(2) . . ?
S1 Fe1 Fe3 101.58(3) . . ?
Br1 Fe1 Fe3 145.21(2) . . ?
Fe2 Fe1 Fe3 59.803(17) . . ?
Fe4 Fe1 Fe3 61.139(17) . . ?
S3 Fe2 S1 105.21(3) . . ?
S3 Fe2 S2 104.47(3) . . ?
S1 Fe2 S2 108.38(4) . . ?
S3 Fe2 P1 120.60(4) . . ?
S1 Fe2 P1 115.34(4) . . ?
S2 Fe2 P1 101.76(4) . . ?
S3 Fe2 Fe4 55.27(3) . . ?
S1 Fe2 Fe4 52.93(2) . . ?
S2 Fe2 Fe4 102.72(3) . . ?
P1 Fe2 Fe4 155.32(3) . . ?
S3 Fe2 Fe1 103.39(3) . . ?
S1 Fe2 Fe1 55.42(3) . . ?
S2 Fe2 Fe1 54.93(2) . . ?
P1 Fe2 Fe1 135.00(3) . . ?
Fe4 Fe2 Fe1 60.630(17) . . ?
S3 Fe2 Fe3 55.11(3) . . ?
S1 Fe2 Fe3 103.34(3) . . ?
S2 Fe2 Fe3 52.30(2) . . ?
P1 Fe2 Fe3 139.46(3) . . ?
Fe4 Fe2 Fe3 61.777(17) . . ?
Fe1 Fe2 Fe3 60.543(17) . . ?
S2 Fe3 S4 105.48(4) . . ?
S2 Fe3 S3 104.42(3) . . ?
S4 Fe3 S3 104.57(3) . . ?
S2 Fe3 P2 113.89(3) . . ?
S4 Fe3 P2 110.57(3) . . ?
S3 Fe3 P2 116.89(3) . . ?
S2 Fe3 Fe2 55.03(3) . . ?
S4 Fe3 Fe2 100.17(3) . . ?
S3 Fe3 Fe2 52.33(2) . . ?
P2 Fe3 Fe2 149.26(3) . . ?
S2 Fe3 Fe1 55.20(3) . . ?
S4 Fe3 Fe1 52.83(2) . . ?
S3 Fe3 Fe1 100.47(3) . . ?
P2 Fe3 Fe1 142.50(3) . . ?
Fe2 Fe3 Fe1 59.654(17) . . ?
S2 Fe3 Fe4 102.47(3) . . ?
S4 Fe3 Fe4 53.26(2) . . ?
S3 Fe3 Fe4 53.38(2) . . ?
P2 Fe3 Fe4 143.46(3) . . ?
Fe2 Fe3 Fe4 58.858(17) . . ?
Fe1 Fe3 Fe4 59.365(17) . . ?
S1 Fe4 S4 105.88(4) . . ?
S1 Fe4 S3 104.54(3) . . ?
S4 Fe4 S3 104.82(3) . . ?
S1 Fe4 P3 115.56(3) . . ?
S4 Fe4 P3 111.03(3) . . ?
S3 Fe4 P3 114.08(4) . . ?
S1 Fe4 Fe2 54.93(3) . . ?
S4 Fe4 Fe2 100.72(3) . . ?
S3 Fe4 Fe2 52.56(2) . . ?
P3 Fe4 Fe2 148.15(3) . . ?
S1 Fe4 Fe1 55.58(3) . . ?
S4 Fe4 Fe1 52.92(2) . . ?
S3 Fe4 Fe1 100.65(3) . . ?
P3 Fe4 Fe1 145.04(3) . . ?
Fe2 Fe4 Fe1 59.870(17) . . ?
S1 Fe4 Fe3 102.94(3) . . ?
S4 Fe4 Fe3 53.44(2) . . ?
S3 Fe4 Fe3 53.47(2) . . ?
P3 Fe4 Fe3 141.47(3) . . ?
Fe2 Fe4 Fe3 59.365(17) . . ?
Fe1 Fe4 Fe3 59.496(17) . . ?
Fe4 S1 Fe2 72.14(3) . . ?
Fe4 S1 Fe1 72.28(3) . . ?
Fe2 S1 Fe1 70.65(3) . . ?
Fe3 S2 Fe2 72.67(3) . . ?
Fe3 S2 Fe1 72.94(3) . . ?
Fe2 S2 Fe1 70.79(3) . . ?
Fe2 S3 Fe4 72.17(3) . . ?
Fe2 S3 Fe3 72.56(3) . . ?
Fe4 S3 Fe3 73.15(3) . . ?
Fe1 S4 Fe4 72.68(3) . . ?
Fe1 S4 Fe3 72.70(3) . . ?
Fe4 S4 Fe3 73.29(3) . . ?
C7 P1 C4 110.47(18) . . ?
C7 P1 C1 105.7(2) . . ?
C4 P1 C1 103.65(18) . . ?
C7 P1 Fe2 117.36(14) . . ?
C4 P1 Fe2 112.45(12) . . ?
C1 P1 Fe2 105.89(13) . . ?
C13 P2 C16 105.44(16) . . ?
C13 P2 C10 104.93(15) . . ?
C16 P2 C10 104.35(15) . . ?
C13 P2 Fe3 115.90(11) . . ?
C16 P2 Fe3 113.44(11) . . ?
C10 P2 Fe3 111.76(11) . . ?
C19 P3 C25 101.56(16) . . ?
C19 P3 C22 105.35(16) . . ?
C25 P3 C22 109.48(16) . . ?
C19 P3 Fe4 115.11(12) . . ?
C25 P3 Fe4 112.71(12) . . ?
C22 P3 Fe4 111.90(12) . . ?
C3 C1 C2 111.6(4) . . ?
C3 C1 P1 110.0(3) . . ?
C2 C1 P1 114.7(3) . . ?
C3 C1 H1 106.7 . . ?
C2 C1 H1 106.7 . . ?
P1 C1 H1 106.7 . . ?
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 111.3(3) . . ?
C5 C4 P1 109.3(3) . . ?
C6 C4 P1 111.1(3) . . ?
C5 C4 H4 108.3 . . ?
C6 C4 H4 108.3 . . ?
P1 C4 H4 108.3 . . ?
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 . . ?
C8 C7 C9 111.0(4) . . ?
C8 C7 P1 115.8(3) . . ?
C9 C7 P1 110.0(3) . . ?
C8 C7 H7 106.5 . . ?
C9 C7 H7 106.5 . . ?
P1 C7 H7 106.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 108.6(3) . . ?
C12 C10 P2 111.6(2) . . ?
C11 C10 P2 110.4(2) . . ?
C12 C10 H10 108.7 . . ?
C11 C10 H10 108.7 . . ?
P2 C10 H10 108.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 109.9(3) . . ?
C15 C13 P2 110.5(2) . . ?
C14 C13 P2 112.5(2) . . ?
C15 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
P2 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 111.5(3) . . ?
C18 C16 P2 113.4(2) . . ?
C17 C16 P2 113.4(2) . . ?
C18 C16 H16 105.9 . . ?
C17 C16 H16 105.9 . . ?
P2 C16 H16 105.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 110.3(3) . . ?
C20 C19 P3 113.3(2) . . ?
C21 C19 P3 109.7(2) . . ?
C20 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
P3 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 108.4(3) . . ?
C24 C22 P3 114.4(3) . . ?
C23 C22 P3 109.8(2) . . ?
C24 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
P3 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 112.5(3) . . ?
C26 C25 P3 112.6(2) . . ?
C27 C25 P3 115.1(3) . . ?
C26 C25 H25 105.2 . . ?
C27 C25 H25 105.2 . . ?
P3 C25 H25 105.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 S4 2.2339(9) . ?
Fe1 S2 2.2993(9) . ?
Fe1 S1 2.3150(9) . ?
Fe1 Br1 2.3569(6) . ?
Fe1 Fe2 2.6529(6) . ?
Fe1 Fe4 2.6730(7) . ?
Fe1 Fe3 2.6766(6) . ?
Fe2 S3 2.2042(9) . ?
Fe2 S1 2.2727(9) . ?
Fe2 S2 2.2806(9) . ?
Fe2 P1 2.3819(10) . ?
Fe2 Fe4 2.6429(6) . ?
Fe2 Fe3 2.6569(6) . ?
Fe3 S2 2.2021(9) . ?
Fe3 S4 2.2818(9) . ?
Fe3 S3 2.2842(9) . ?
Fe3 P2 2.3409(9) . ?
Fe3 Fe4 2.7207(6) . ?
Fe4 S1 2.2155(9) . ?
Fe4 S4 2.2765(9) . ?
Fe4 S3 2.2816(9) . ?
Fe4 P3 2.3415(9) . ?
P1 C7 1.811(4) . ?
P1 C4 1.838(4) . ?
P1 C1 1.888(4) . ?
P2 C13 1.839(3) . ?
P2 C16 1.846(3) . ?
P2 C10 1.848(3) . ?
P3 C19 1.840(3) . ?
P3 C25 1.844(4) . ?
P3 C22 1.846(3) . ?
C1 C3 1.468(6) . ?
C1 C2 1.516(6) . ?
C1 H1 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 1.501(5) . ?
C4 C6 1.517(6) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.518(6) . ?
C7 C9 1.543(6) . ?
C7 H7 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 . ?
C10 C12 1.511(5) . ?
C10 C11 1.519(5) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.506(5) . ?
C13 C14 1.517(5) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.513(5) . ?
C16 C17 1.521(5) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.511(5) . ?
C19 C21 1.516(5) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.514(5) . ?
C22 C23 1.524(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.515(5) . ?
C25 C27 1.521(5) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
S4 Fe1 Fe2 S3 0.43(4) . . . . ?
S2 Fe1 Fe2 S3 -98.43(4) . . . . ?
S1 Fe1 Fe2 S3 99.41(4) . . . . ?
Br1 Fe1 Fe2 S3 -177.18(4) . . . . ?
Fe4 Fe1 Fe2 S3 36.29(3) . . . . ?
Fe3 Fe1 Fe2 S3 -35.93(3) . . . . ?
S4 Fe1 Fe2 S1 -98.98(4) . . . . ?
S2 Fe1 Fe2 S1 162.16(4) . . . . ?
Br1 Fe1 Fe2 S1 83.41(4) . . . . ?
Fe4 Fe1 Fe2 S1 -63.12(3) . . . . ?
Fe3 Fe1 Fe2 S1 -135.34(3) . . . . ?
S4 Fe1 Fe2 S2 98.86(4) . . . . ?
S1 Fe1 Fe2 S2 -162.16(4) . . . . ?
Br1 Fe1 Fe2 S2 -78.75(4) . . . . ?
Fe4 Fe1 Fe2 S2 134.73(3) . . . . ?
Fe3 Fe1 Fe2 S2 62.51(3) . . . . ?
S4 Fe1 Fe2 P1 168.39(5) . . . . ?
S2 Fe1 Fe2 P1 69.53(5) . . . . ?
S1 Fe1 Fe2 P1 -92.63(5) . . . . ?
Br1 Fe1 Fe2 P1 -9.22(7) . . . . ?
Fe4 Fe1 Fe2 P1 -155.75(5) . . . . ?
Fe3 Fe1 Fe2 P1 132.03(5) . . . . ?
S4 Fe1 Fe2 Fe4 -35.87(3) . . . . ?
S2 Fe1 Fe2 Fe4 -134.73(3) . . . . ?
S1 Fe1 Fe2 Fe4 63.12(3) . . . . ?
Br1 Fe1 Fe2 Fe4 146.53(4) . . . . ?
Fe3 Fe1 Fe2 Fe4 -72.220(19) . . . . ?
S4 Fe1 Fe2 Fe3 36.35(3) . . . . ?
S2 Fe1 Fe2 Fe3 -62.51(3) . . . . ?
S1 Fe1 Fe2 Fe3 135.34(3) . . . . ?
Br1 Fe1 Fe2 Fe3 -141.25(4) . . . . ?
Fe4 Fe1 Fe2 Fe3 72.220(19) . . . . ?
S3 Fe2 Fe3 S2 -157.52(4) . . . . ?
S1 Fe2 Fe3 S2 103.08(4) . . . . ?
P1 Fe2 Fe3 S2 -59.51(5) . . . . ?
Fe4 Fe2 Fe3 S2 136.94(3) . . . . ?
Fe1 Fe2 Fe3 S2 66.58(3) . . . . ?
S3 Fe2 Fe3 S4 100.62(4) . . . . ?
S1 Fe2 Fe3 S4 1.22(4) . . . . ?
S2 Fe2 Fe3 S4 -101.86(4) . . . . ?
P1 Fe2 Fe3 S4 -161.37(5) . . . . ?
Fe4 Fe2 Fe3 S4 35.08(3) . . . . ?
Fe1 Fe2 Fe3 S4 -35.28(3) . . . . ?
S1 Fe2 Fe3 S3 -99.40(4) . . . . ?
S2 Fe2 Fe3 S3 157.52(4) . . . . ?
P1 Fe2 Fe3 S3 98.01(5) . . . . ?
Fe4 Fe2 Fe3 S3 -65.54(3) . . . . ?
Fe1 Fe2 Fe3 S3 -135.90(3) . . . . ?
S3 Fe2 Fe3 P2 -79.60(6) . . . . ?
S1 Fe2 Fe3 P2 -179.00(6) . . . . ?
S2 Fe2 Fe3 P2 77.92(6) . . . . ?
P1 Fe2 Fe3 P2 18.41(8) . . . . ?
Fe4 Fe2 Fe3 P2 -145.14(6) . . . . ?
Fe1 Fe2 Fe3 P2 144.50(6) . . . . ?
S3 Fe2 Fe3 Fe1 135.90(3) . . . . ?
S1 Fe2 Fe3 Fe1 36.50(3) . . . . ?
S2 Fe2 Fe3 Fe1 -66.58(3) . . . . ?
P1 Fe2 Fe3 Fe1 -126.09(5) . . . . ?
Fe4 Fe2 Fe3 Fe1 70.358(19) . . . . ?
S3 Fe2 Fe3 Fe4 65.54(3) . . . . ?
S1 Fe2 Fe3 Fe4 -33.86(3) . . . . ?
S2 Fe2 Fe3 Fe4 -136.94(3) . . . . ?
P1 Fe2 Fe3 Fe4 163.55(5) . . . . ?
Fe1 Fe2 Fe3 Fe4 -70.358(19) . . . . ?
S4 Fe1 Fe3 S2 159.22(4) . . . . ?
S1 Fe1 Fe3 S2 -101.75(4) . . . . ?
Br1 Fe1 Fe3 S2 67.88(5) . . . . ?
Fe2 Fe1 Fe3 S2 -66.30(3) . . . . ?
Fe4 Fe1 Fe3 S2 -135.82(3) . . . . ?
S2 Fe1 Fe3 S4 -159.22(4) . . . . ?
S1 Fe1 Fe3 S4 99.03(4) . . . . ?
Br1 Fe1 Fe3 S4 -91.34(5) . . . . ?
Fe2 Fe1 Fe3 S4 134.48(3) . . . . ?
Fe4 Fe1 Fe3 S4 64.96(3) . . . . ?
S4 Fe1 Fe3 S3 -100.42(4) . . . . ?
S2 Fe1 Fe3 S3 100.36(4) . . . . ?
S1 Fe1 Fe3 S3 -1.38(4) . . . . ?
Br1 Fe1 Fe3 S3 168.24(4) . . . . ?
Fe2 Fe1 Fe3 S3 34.07(3) . . . . ?
Fe4 Fe1 Fe3 S3 -35.46(3) . . . . ?
S4 Fe1 Fe3 P2 74.70(5) . . . . ?
S2 Fe1 Fe3 P2 -84.52(5) . . . . ?
S1 Fe1 Fe3 P2 173.73(5) . . . . ?
Br1 Fe1 Fe3 P2 -16.64(7) . . . . ?
Fe2 Fe1 Fe3 P2 -150.82(5) . . . . ?
Fe4 Fe1 Fe3 P2 139.65(5) . . . . ?
S4 Fe1 Fe3 Fe2 -134.48(3) . . . . ?
S2 Fe1 Fe3 Fe2 66.30(3) . . . . ?
S1 Fe1 Fe3 Fe2 -35.45(3) . . . . ?
Br1 Fe1 Fe3 Fe2 134.18(4) . . . . ?
Fe4 Fe1 Fe3 Fe2 -69.527(18) . . . . ?
S4 Fe1 Fe3 Fe4 -64.96(3) . . . . ?
S2 Fe1 Fe3 Fe4 135.82(3) . . . . ?
S1 Fe1 Fe3 Fe4 34.08(3) . . . . ?
Br1 Fe1 Fe3 Fe4 -156.30(4) . . . . ?
Fe2 Fe1 Fe3 Fe4 69.527(18) . . . . ?
S3 Fe2 Fe4 S1 157.50(4) . . . . ?
S2 Fe2 Fe4 S1 -103.57(4) . . . . ?
P1 Fe2 Fe4 S1 68.95(8) . . . . ?
Fe1 Fe2 Fe4 S1 -66.98(3) . . . . ?
Fe3 Fe2 Fe4 S1 -137.20(3) . . . . ?
S3 Fe2 Fe4 S4 -100.54(4) . . . . ?
S1 Fe2 Fe4 S4 101.96(4) . . . . ?
S2 Fe2 Fe4 S4 -1.61(4) . . . . ?
P1 Fe2 Fe4 S4 170.91(7) . . . . ?
Fe1 Fe2 Fe4 S4 34.98(3) . . . . ?
Fe3 Fe2 Fe4 S4 -35.24(3) . . . . ?
S1 Fe2 Fe4 S3 -157.50(4) . . . . ?
S2 Fe2 Fe4 S3 98.93(4) . . . . ?
P1 Fe2 Fe4 S3 -88.55(8) . . . . ?
Fe1 Fe2 Fe4 S3 135.52(3) . . . . ?
Fe3 Fe2 Fe4 S3 65.30(3) . . . . ?
S3 Fe2 Fe4 P3 75.01(6) . . . . ?
S1 Fe2 Fe4 P3 -82.49(6) . . . . ?
S2 Fe2 Fe4 P3 173.94(6) . . . . ?
P1 Fe2 Fe4 P3 -13.54(11) . . . . ?
Fe1 Fe2 Fe4 P3 -149.47(6) . . . . ?
Fe3 Fe2 Fe4 P3 140.31(6) . . . . ?
S3 Fe2 Fe4 Fe1 -135.52(3) . . . . ?
S1 Fe2 Fe4 Fe1 66.98(3) . . . . ?
S2 Fe2 Fe4 Fe1 -36.59(3) . . . . ?
P1 Fe2 Fe4 Fe1 135.93(8) . . . . ?
Fe3 Fe2 Fe4 Fe1 -70.221(18) . . . . ?
S3 Fe2 Fe4 Fe3 -65.30(3) . . . . ?
S1 Fe2 Fe4 Fe3 137.20(3) . . . . ?
S2 Fe2 Fe4 Fe3 33.63(3) . . . . ?
P1 Fe2 Fe4 Fe3 -153.85(8) . . . . ?
Fe1 Fe2 Fe4 Fe3 70.221(18) . . . . ?
S4 Fe1 Fe4 S1 -158.96(4) . . . . ?
S2 Fe1 Fe4 S1 101.97(4) . . . . ?
Br1 Fe1 Fe4 S1 -70.20(5) . . . . ?
Fe2 Fe1 Fe4 S1 65.94(3) . . . . ?
Fe3 Fe1 Fe4 S1 135.95(3) . . . . ?
S2 Fe1 Fe4 S4 -99.06(4) . . . . ?
S1 Fe1 Fe4 S4 158.96(4) . . . . ?
Br1 Fe1 Fe4 S4 88.77(5) . . . . ?
Fe2 Fe1 Fe4 S4 -135.09(3) . . . . ?
Fe3 Fe1 Fe4 S4 -65.08(3) . . . . ?
S4 Fe1 Fe4 S3 100.62(4) . . . . ?
S2 Fe1 Fe4 S3 1.55(4) . . . . ?
S1 Fe1 Fe4 S3 -100.42(4) . . . . ?
Br1 Fe1 Fe4 S3 -170.62(5) . . . . ?
Fe2 Fe1 Fe4 S3 -34.48(3) . . . . ?
Fe3 Fe1 Fe4 S3 35.53(3) . . . . ?
S4 Fe1 Fe4 P3 -72.80(6) . . . . ?
S2 Fe1 Fe4 P3 -171.87(5) . . . . ?
S1 Fe1 Fe4 P3 86.16(6) . . . . ?
Br1 Fe1 Fe4 P3 15.96(8) . . . . ?
Fe2 Fe1 Fe4 P3 152.11(5) . . . . ?
Fe3 Fe1 Fe4 P3 -137.89(5) . . . . ?
S4 Fe1 Fe4 Fe2 135.09(3) . . . . ?
S2 Fe1 Fe4 Fe2 36.03(3) . . . . ?
S1 Fe1 Fe4 Fe2 -65.94(3) . . . . ?
Br1 Fe1 Fe4 Fe2 -136.14(5) . . . . ?
Fe3 Fe1 Fe4 Fe2 70.008(19) . . . . ?
S4 Fe1 Fe4 Fe3 65.08(3) . . . . ?
S2 Fe1 Fe4 Fe3 -33.98(3) . . . . ?
S1 Fe1 Fe4 Fe3 -135.95(3) . . . . ?
Br1 Fe1 Fe4 Fe3 153.85(5) . . . . ?
Fe2 Fe1 Fe4 Fe3 -70.008(19) . . . . ?
S2 Fe3 Fe4 S1 -0.17(4) . . . . ?
S4 Fe3 Fe4 S1 -100.31(4) . . . . ?
S3 Fe3 Fe4 S1 98.65(4) . . . . ?
P2 Fe3 Fe4 S1 -174.60(5) . . . . ?
Fe2 Fe3 Fe4 S1 34.79(3) . . . . ?
Fe1 Fe3 Fe4 S1 -36.05(3) . . . . ?
S2 Fe3 Fe4 S4 100.14(4) . . . . ?
S3 Fe3 Fe4 S4 -161.04(4) . . . . ?
P2 Fe3 Fe4 S4 -74.29(6) . . . . ?
Fe2 Fe3 Fe4 S4 135.10(3) . . . . ?
Fe1 Fe3 Fe4 S4 64.26(3) . . . . ?
S2 Fe3 Fe4 S3 -98.82(4) . . . . ?
S4 Fe3 Fe4 S3 161.04(4) . . . . ?
P2 Fe3 Fe4 S3 86.75(6) . . . . ?
Fe2 Fe3 Fe4 S3 -63.86(3) . . . . ?
Fe1 Fe3 Fe4 S3 -134.70(3) . . . . ?
S2 Fe3 Fe4 P3 177.79(5) . . . . ?
S4 Fe3 Fe4 P3 77.65(5) . . . . ?
S3 Fe3 Fe4 P3 -83.39(5) . . . . ?
P2 Fe3 Fe4 P3 3.36(8) . . . . ?
Fe2 Fe3 Fe4 P3 -147.25(5) . . . . ?
Fe1 Fe3 Fe4 P3 141.91(5) . . . . ?
S2 Fe3 Fe4 Fe2 -34.96(3) . . . . ?
S4 Fe3 Fe4 Fe2 -135.10(3) . . . . ?
S3 Fe3 Fe4 Fe2 63.86(3) . . . . ?
P2 Fe3 Fe4 Fe2 150.61(5) . . . . ?
Fe1 Fe3 Fe4 Fe2 -70.841(19) . . . . ?
S2 Fe3 Fe4 Fe1 35.88(3) . . . . ?
S4 Fe3 Fe4 Fe1 -64.26(3) . . . . ?
S3 Fe3 Fe4 Fe1 134.70(3) . . . . ?
P2 Fe3 Fe4 Fe1 -138.55(5) . . . . ?
Fe2 Fe3 Fe4 Fe1 70.841(19) . . . . ?
S4 Fe4 S1 Fe2 -92.10(3) . . . . ?
S3 Fe4 S1 Fe2 18.30(3) . . . . ?
P3 Fe4 S1 Fe2 144.55(4) . . . . ?
Fe1 Fe4 S1 Fe2 -74.78(3) . . . . ?
Fe3 Fe4 S1 Fe2 -36.86(3) . . . . ?
S4 Fe4 S1 Fe1 -17.32(3) . . . . ?
S3 Fe4 S1 Fe1 93.08(3) . . . . ?
P3 Fe4 S1 Fe1 -140.67(3) . . . . ?
Fe2 Fe4 S1 Fe1 74.78(3) . . . . ?
Fe3 Fe4 S1 Fe1 37.93(3) . . . . ?
S3 Fe2 S1 Fe4 -19.02(4) . . . . ?
S2 Fe2 S1 Fe4 92.27(3) . . . . ?
P1 Fe2 S1 Fe4 -154.45(4) . . . . ?
Fe1 Fe2 S1 Fe4 76.95(3) . . . . ?
Fe3 Fe2 S1 Fe4 37.97(3) . . . . ?
S3 Fe2 S1 Fe1 -95.97(3) . . . . ?
S2 Fe2 S1 Fe1 15.32(3) . . . . ?
P1 Fe2 S1 Fe1 128.60(4) . . . . ?
Fe4 Fe2 S1 Fe1 -76.95(3) . . . . ?
Fe3 Fe2 S1 Fe1 -38.98(3) . . . . ?
S4 Fe1 S1 Fe4 17.50(3) . . . . ?
S2 Fe1 S1 Fe4 -91.78(3) . . . . ?
Br1 Fe1 S1 Fe4 147.96(3) . . . . ?
Fe2 Fe1 S1 Fe4 -76.76(3) . . . . ?
Fe3 Fe1 S1 Fe4 -38.43(3) . . . . ?
S4 Fe1 S1 Fe2 94.26(3) . . . . ?
S2 Fe1 S1 Fe2 -15.02(3) . . . . ?
Br1 Fe1 S1 Fe2 -135.28(3) . . . . ?
Fe4 Fe1 S1 Fe2 76.76(3) . . . . ?
Fe3 Fe1 S1 Fe2 38.33(3) . . . . ?
S4 Fe3 S2 Fe2 91.71(3) . . . . ?
S3 Fe3 S2 Fe2 -18.21(3) . . . . ?
P2 Fe3 S2 Fe2 -146.86(3) . . . . ?
Fe1 Fe3 S2 Fe2 74.65(3) . . . . ?
Fe4 Fe3 S2 Fe2 36.76(3) . . . . ?
S4 Fe3 S2 Fe1 17.06(3) . . . . ?
S3 Fe3 S2 Fe1 -92.86(3) . . . . ?
P2 Fe3 S2 Fe1 138.49(3) . . . . ?
Fe2 Fe3 S2 Fe1 -74.65(3) . . . . ?
Fe4 Fe3 S2 Fe1 -37.89(3) . . . . ?
S3 Fe2 S2 Fe3 18.90(3) . . . . ?
S1 Fe2 S2 Fe3 -92.90(3) . . . . ?
P1 Fe2 S2 Fe3 145.10(3) . . . . ?
Fe4 Fe2 S2 Fe3 -38.08(3) . . . . ?
Fe1 Fe2 S2 Fe3 -77.48(3) . . . . ?
S3 Fe2 S2 Fe1 96.38(3) . . . . ?
S1 Fe2 S2 Fe1 -15.42(3) . . . . ?
P1 Fe2 S2 Fe1 -137.42(3) . . . . ?
Fe4 Fe2 S2 Fe1 39.40(3) . . . . ?
Fe3 Fe2 S2 Fe1 77.48(3) . . . . ?
S4 Fe1 S2 Fe3 -17.30(3) . . . . ?
S1 Fe1 S2 Fe3 92.07(3) . . . . ?
Br1 Fe1 S2 Fe3 -145.83(3) . . . . ?
Fe2 Fe1 S2 Fe3 77.12(3) . . . . ?
Fe4 Fe1 S2 Fe3 38.49(3) . . . . ?
S4 Fe1 S2 Fe2 -94.42(3) . . . . ?
S1 Fe1 S2 Fe2 14.95(3) . . . . ?
Br1 Fe1 S2 Fe2 137.05(3) . . . . ?
Fe4 Fe1 S2 Fe2 -38.63(3) . . . . ?
Fe3 Fe1 S2 Fe2 -77.12(3) . . . . ?
S1 Fe2 S3 Fe4 18.45(3) . . . . ?
S2 Fe2 S3 Fe4 -95.61(3) . . . . ?
P1 Fe2 S3 Fe4 150.99(4) . . . . ?
Fe1 Fe2 S3 Fe4 -38.88(3) . . . . ?
Fe3 Fe2 S3 Fe4 -77.40(3) . . . . ?
S1 Fe2 S3 Fe3 95.85(3) . . . . ?
S2 Fe2 S3 Fe3 -18.21(3) . . . . ?
P1 Fe2 S3 Fe3 -131.61(4) . . . . ?
Fe4 Fe2 S3 Fe3 77.40(3) . . . . ?
Fe1 Fe2 S3 Fe3 38.53(3) . . . . ?
S1 Fe4 S3 Fe2 -18.88(3) . . . . ?
S4 Fe4 S3 Fe2 92.28(3) . . . . ?
P3 Fe4 S3 Fe2 -146.06(3) . . . . ?
Fe1 Fe4 S3 Fe2 38.07(3) . . . . ?
Fe3 Fe4 S3 Fe2 76.62(3) . . . . ?
S1 Fe4 S3 Fe3 -95.50(3) . . . . ?
S4 Fe4 S3 Fe3 15.66(3) . . . . ?
P3 Fe4 S3 Fe3 137.33(3) . . . . ?
Fe2 Fe4 S3 Fe3 -76.62(3) . . . . ?
Fe1 Fe4 S3 Fe3 -38.55(3) . . . . ?
S2 Fe3 S3 Fe2 18.88(3) . . . . ?
S4 Fe3 S3 Fe2 -91.71(3) . . . . ?
P2 Fe3 S3 Fe2 145.69(3) . . . . ?
Fe1 Fe3 S3 Fe2 -37.64(3) . . . . ?
Fe4 Fe3 S3 Fe2 -76.10(3) . . . . ?
S2 Fe3 S3 Fe4 94.98(3) . . . . ?
S4 Fe3 S3 Fe4 -15.61(3) . . . . ?
P2 Fe3 S3 Fe4 -138.21(3) . . . . ?
Fe2 Fe3 S3 Fe4 76.10(3) . . . . ?
Fe1 Fe3 S3 Fe4 38.46(3) . . . . ?
S2 Fe1 S4 Fe4 94.10(3) . . . . ?
S1 Fe1 S4 Fe4 -16.98(3) . . . . ?
Br1 Fe1 S4 Fe4 -143.41(3) . . . . ?
Fe2 Fe1 S4 Fe4 38.38(3) . . . . ?
Fe3 Fe1 S4 Fe4 77.39(3) . . . . ?
S2 Fe1 S4 Fe3 16.70(3) . . . . ?
S1 Fe1 S4 Fe3 -94.37(3) . . . . ?
Br1 Fe1 S4 Fe3 139.20(3) . . . . ?
Fe2 Fe1 S4 Fe3 -39.01(3) . . . . ?
Fe4 Fe1 S4 Fe3 -77.39(3) . . . . ?
S1 Fe4 S4 Fe1 17.93(3) . . . . ?
S3 Fe4 S4 Fe1 -92.27(3) . . . . ?
P3 Fe4 S4 Fe1 144.09(3) . . . . ?
Fe2 Fe4 S4 Fe1 -38.42(3) . . . . ?
Fe3 Fe4 S4 Fe1 -76.60(3) . . . . ?
S1 Fe4 S4 Fe3 94.53(3) . . . . ?
S3 Fe4 S4 Fe3 -15.67(3) . . . . ?
P3 Fe4 S4 Fe3 -139.31(3) . . . . ?
Fe2 Fe4 S4 Fe3 38.18(3) . . . . ?
Fe1 Fe4 S4 Fe3 76.60(3) . . . . ?
S2 Fe3 S4 Fe1 -17.60(3) . . . . ?
S3 Fe3 S4 Fe1 92.22(3) . . . . ?
P2 Fe3 S4 Fe1 -141.16(3) . . . . ?
Fe2 Fe3 S4 Fe1 38.72(3) . . . . ?
Fe4 Fe3 S4 Fe1 76.58(3) . . . . ?
S2 Fe3 S4 Fe4 -94.18(3) . . . . ?
S3 Fe3 S4 Fe4 15.63(3) . . . . ?
P2 Fe3 S4 Fe4 142.26(3) . . . . ?
Fe2 Fe3 S4 Fe4 -37.86(3) . . . . ?
Fe1 Fe3 S4 Fe4 -76.58(3) . . . . ?
S3 Fe2 P1 C7 -33.42(17) . . . . ?
S1 Fe2 P1 C7 94.70(17) . . . . ?
S2 Fe2 P1 C7 -148.23(16) . . . . ?
Fe4 Fe2 P1 C7 39.22(19) . . . . ?
Fe1 Fe2 P1 C7 160.22(16) . . . . ?
Fe3 Fe2 P1 C7 -104.08(17) . . . . ?
S3 Fe2 P1 C4 -163.20(14) . . . . ?
S1 Fe2 P1 C4 -35.08(14) . . . . ?
S2 Fe2 P1 C4 81.99(14) . . . . ?
Fe4 Fe2 P1 C4 -90.56(15) . . . . ?
Fe1 Fe2 P1 C4 30.44(15) . . . . ?
Fe3 Fe2 P1 C4 126.14(14) . . . . ?
S3 Fe2 P1 C1 84.28(15) . . . . ?
S1 Fe2 P1 C1 -147.60(15) . . . . ?
S2 Fe2 P1 C1 -30.53(15) . . . . ?
Fe4 Fe2 P1 C1 156.92(15) . . . . ?
Fe1 Fe2 P1 C1 -82.08(15) . . . . ?
Fe3 Fe2 P1 C1 13.62(16) . . . . ?
S2 Fe3 P2 C13 54.12(13) . . . . ?
S4 Fe3 P2 C13 172.68(13) . . . . ?
S3 Fe3 P2 C13 -67.89(13) . . . . ?
Fe2 Fe3 P2 C13 -7.09(15) . . . . ?
Fe1 Fe3 P2 C13 117.50(13) . . . . ?
Fe4 Fe3 P2 C13 -131.84(13) . . . . ?
S2 Fe3 P2 C16 176.33(12) . . . . ?
S4 Fe3 P2 C16 -65.11(12) . . . . ?
S3 Fe3 P2 C16 54.33(13) . . . . ?
Fe2 Fe3 P2 C16 115.12(13) . . . . ?
Fe1 Fe3 P2 C16 -120.28(12) . . . . ?
Fe4 Fe3 P2 C16 -9.63(14) . . . . ?
S2 Fe3 P2 C10 -66.03(12) . . . . ?
S4 Fe3 P2 C10 52.53(12) . . . . ?
S3 Fe3 P2 C10 171.97(12) . . . . ?
Fe2 Fe3 P2 C10 -127.24(12) . . . . ?
Fe1 Fe3 P2 C10 -2.64(13) . . . . ?
Fe4 Fe3 P2 C10 108.02(12) . . . . ?
S1 Fe4 P3 C19 -163.34(13) . . . . ?
S4 Fe4 P3 C19 76.08(13) . . . . ?
S3 Fe4 P3 C19 -42.09(13) . . . . ?
Fe2 Fe4 P3 C19 -99.24(14) . . . . ?
Fe1 Fe4 P3 C19 130.82(13) . . . . ?
Fe3 Fe4 P3 C19 18.87(14) . . . . ?
S1 Fe4 P3 C25 80.81(13) . . . . ?
S4 Fe4 P3 C25 -39.78(13) . . . . ?
S3 Fe4 P3 C25 -157.95(12) . . . . ?
Fe2 Fe4 P3 C25 144.90(13) . . . . ?
Fe1 Fe4 P3 C25 14.96(14) . . . . ?
Fe3 Fe4 P3 C25 -96.99(13) . . . . ?
S1 Fe4 P3 C22 -43.10(13) . . . . ?
S4 Fe4 P3 C22 -163.69(13) . . . . ?
S3 Fe4 P3 C22 78.14(13) . . . . ?
Fe2 Fe4 P3 C22 20.99(15) . . . . ?
Fe1 Fe4 P3 C22 -108.95(13) . . . . ?
Fe3 Fe4 P3 C22 139.10(13) . . . . ?
C7 P1 C1 C3 61.6(3) . . . . ?
C4 P1 C1 C3 177.9(3) . . . . ?
Fe2 P1 C1 C3 -63.6(3) . . . . ?
C7 P1 C1 C2 -65.1(4) . . . . ?
C4 P1 C1 C2 51.2(4) . . . . ?
Fe2 P1 C1 C2 169.7(3) . . . . ?
C7 P1 C4 C5 171.4(3) . . . . ?
C1 P1 C4 C5 58.5(3) . . . . ?
Fe2 P1 C4 C5 -55.4(3) . . . . ?
C7 P1 C4 C6 -65.4(3) . . . . ?
C1 P1 C4 C6 -178.3(3) . . . . ?
Fe2 P1 C4 C6 67.8(3) . . . . ?
C4 P1 C7 C8 -27.0(4) . . . . ?
C1 P1 C7 C8 84.5(4) . . . . ?
Fe2 P1 C7 C8 -157.7(3) . . . . ?
C4 P1 C7 C9 99.8(3) . . . . ?
C1 P1 C7 C9 -148.7(3) . . . . ?
Fe2 P1 C7 C9 -30.9(4) . . . . ?
C13 P2 C10 C12 151.4(2) . . . . ?
C16 P2 C10 C12 40.7(3) . . . . ?
Fe3 P2 C10 C12 -82.3(2) . . . . ?
C13 P2 C10 C11 -87.8(3) . . . . ?
C16 P2 C10 C11 161.5(2) . . . . ?
Fe3 P2 C10 C11 38.6(3) . . . . ?
C16 P2 C13 C15 -73.3(3) . . . . ?
C10 P2 C13 C15 176.8(2) . . . . ?
Fe3 P2 C13 C15 53.0(3) . . . . ?
C16 P2 C13 C14 163.4(2) . . . . ?
C10 P2 C13 C14 53.6(3) . . . . ?
Fe3 P2 C13 C14 -70.2(3) . . . . ?
C13 P2 C16 C18 -49.1(3) . . . . ?
C10 P2 C16 C18 61.1(3) . . . . ?
Fe3 P2 C16 C18 -177.0(2) . . . . ?
C13 P2 C16 C17 79.3(3) . . . . ?
C10 P2 C16 C17 -170.4(2) . . . . ?
Fe3 P2 C16 C17 -48.5(3) . . . . ?
C25 P3 C19 C20 -168.2(3) . . . . ?
C22 P3 C19 C20 -54.0(3) . . . . ?
Fe4 P3 C19 C20 69.7(3) . . . . ?
C25 P3 C19 C21 68.0(3) . . . . ?
C22 P3 C19 C21 -177.8(3) . . . . ?
Fe4 P3 C19 C21 -54.0(3) . . . . ?
C19 P3 C22 C24 -149.4(3) . . . . ?
C25 P3 C22 C24 -40.9(3) . . . . ?
Fe4 P3 C22 C24 84.8(3) . . . . ?
C19 P3 C22 C23 88.6(3) . . . . ?
C25 P3 C22 C23 -162.9(2) . . . . ?
Fe4 P3 C22 C23 -37.2(3) . . . . ?
C19 P3 C25 C26 -169.2(3) . . . . ?
C22 P3 C25 C26 79.8(3) . . . . ?
Fe4 P3 C25 C26 -45.4(3) . . . . ?
C19 P3 C25 C27 60.2(3) . . . . ?
C22 P3 C25 C27 -50.8(3) . . . . ?
Fe4 P3 C25 C27 -176.1(2) . . . . ?
