#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:51:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178827 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/81/4108107.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_4108107
loop_
_publ_author_name
'Liang Deng'
'R. H. Holm'
_publ_section_title
;
 Stabilization of Fully Reduced Iron-Sulfur Clusters by Carbene Ligation:
 The [FenSn]0 Oxidation Levels (n= 4, 8)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9878
_journal_page_last               9886
_journal_paper_doi               10.1021/ja802111w
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C66 H120 Fe8 N12 S8'
_chemical_formula_weight         1785.02
_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                106.4680(10)
_cell_angle_beta                 95.7910(10)
_cell_angle_gamma                92.2060(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7881(7)
_cell_length_b                   14.1107(8)
_cell_length_c                   15.4500(8)
_cell_measurement_reflns_used    4453
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.32
_cell_volume                     2445.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13950
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0511
_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)+(0.1067P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2027
_reflns_number_gt                5978
_reflns_number_total             8565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja802111w-file003_2.cif
_cod_data_source_block           4
_cod_database_code               4108107
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
Fe1 Fe 0.49641(7) 0.03498(6) 0.42149(5) 0.0328(2) Uani 1 1 d .
Fe2 Fe 0.37866(7) 0.19004(6) 0.47453(5) 0.0356(2) Uani 1 1 d .
Fe3 Fe 0.40343(8) 0.12084(7) 0.29269(6) 0.0401(3) Uani 1 1 d .
Fe4 Fe 0.28005(7) 0.01032(6) 0.37874(5) 0.0366(2) Uani 1 1 d .
S1 S 0.64012(12) -0.05205(10) 0.46778(9) 0.0342(3) Uani 1 1 d .
S2 S 0.40965(13) -0.04563(11) 0.27564(10) 0.0402(4) Uani 1 1 d .
S3 S 0.54747(13) 0.19071(11) 0.41040(10) 0.0400(4) Uani 1 1 d .
S4 S 0.23531(13) 0.16039(12) 0.35307(10) 0.0418(4) Uani 1 1 d .
C1 C 0.3803(5) 0.3297(4) 0.5752(4) 0.0400(14) Uani 1 1 d .
C2 C 0.4366(6) 0.1605(5) 0.1789(4) 0.0449(15) Uani 1 1 d .
C3 C 0.1354(5) -0.0899(4) 0.3522(4) 0.0411(14) Uani 1 1 d .
C4 C 0.5049(6) 0.2851(5) 0.6939(4) 0.0475(16) Uani 1 1 d .
H4A H 0.4818 0.2175 0.6517 0.057 Uiso 1 1 calc R
C5 C 0.4770(8) 0.2827(6) 0.7873(5) 0.068(2) Uani 1 1 d .
H5A H 0.5157 0.3405 0.8337 0.102 Uiso 1 1 calc R
H5B H 0.5031 0.2220 0.7993 0.102 Uiso 1 1 calc R
H5C H 0.3942 0.2840 0.7892 0.102 Uiso 1 1 calc R
C6 C 0.6313(6) 0.3027(6) 0.6909(6) 0.071(2) Uani 1 1 d .
H6A H 0.6443 0.3095 0.6312 0.107 Uiso 1 1 calc R
H6B H 0.6712 0.2466 0.7014 0.107 Uiso 1 1 calc R
H6C H 0.6606 0.3635 0.7382 0.107 Uiso 1 1 calc R
C7 C 0.3441(9) 0.4776(8) 0.4315(6) 0.098(3) Uani 1 1 d .
H7A H 0.3550 0.5474 0.4674 0.146 Uiso 1 1 calc R
H7B H 0.3030 0.4724 0.3717 0.146 Uiso 1 1 calc R
H7C H 0.4187 0.4501 0.4238 0.146 Uiso 1 1 calc R
C8 C 0.2744(7) 0.4196(5) 0.4807(5) 0.066(2) Uani 1 1 d .
H8A H 0.2615 0.3503 0.4398 0.080 Uiso 1 1 calc R
C9 C 0.1536(8) 0.4584(8) 0.4957(7) 0.098(3) Uani 1 1 d .
H9A H 0.1238 0.4360 0.5440 0.148 Uiso 1 1 calc R
H9B H 0.1019 0.4327 0.4393 0.148 Uiso 1 1 calc R
H9C H 0.1594 0.5310 0.5132 0.148 Uiso 1 1 calc R
C10 C 0.3688(7) 0.4922(5) 0.6437(5) 0.0595(19) Uani 1 1 d .
C11 C 0.4314(7) 0.4557(5) 0.7021(5) 0.059(2) Uani 1 1 d .
C12 C 0.4899(10) 0.5092(6) 0.7959(6) 0.107(4) Uani 1 1 d .
H12A H 0.4755 0.5796 0.8107 0.160 Uiso 1 1 calc R
H12B H 0.5724 0.5020 0.7973 0.160 Uiso 1 1 calc R
H12C H 0.4599 0.4806 0.8405 0.160 Uiso 1 1 calc R
C13 C 0.3379(9) 0.5998(5) 0.6565(6) 0.087(3) Uani 1 1 d .
H13A H 0.3696 0.6406 0.7174 0.130 Uiso 1 1 calc R
H13B H 0.2546 0.6021 0.6497 0.130 Uiso 1 1 calc R
H13C H 0.3700 0.6252 0.6107 0.130 Uiso 1 1 calc R
C14 C 0.6292(6) 0.0971(5) 0.1749(5) 0.0577(18) Uani 1 1 d .
H14A H 0.6058 0.0837 0.2310 0.069 Uiso 1 1 calc R
C15 C 0.7420(7) 0.1553(6) 0.2032(6) 0.081(3) Uani 1 1 d .
H15A H 0.7699 0.1700 0.1504 0.121 Uiso 1 1 calc R
H15B H 0.7970 0.1168 0.2282 0.121 Uiso 1 1 calc R
H15C H 0.7332 0.2175 0.2497 0.121 Uiso 1 1 calc R
C16 C 0.6349(10) -0.0029(7) 0.1076(7) 0.114(4) Uani 1 1 d .
H16A H 0.5599 -0.0395 0.0962 0.171 Uiso 1 1 calc R
H16B H 0.6919 -0.0400 0.1322 0.171 Uiso 1 1 calc R
H16C H 0.6564 0.0057 0.0505 0.171 Uiso 1 1 calc R
C17 C 0.2513(7) 0.2273(6) 0.1463(5) 0.065(2) Uani 1 1 d .
H17A H 0.2352 0.1972 0.1955 0.078 Uiso 1 1 calc R
C18 C 0.2329(11) 0.3360(9) 0.1836(9) 0.144(5) Uani 1 1 d .
H18A H 0.3011 0.3700 0.2235 0.215 Uiso 1 1 calc R
H18B H 0.1669 0.3435 0.2182 0.215 Uiso 1 1 calc R
H18C H 0.2186 0.3650 0.1332 0.215 Uiso 1 1 calc R
C19 C 0.1692(9) 0.1755(9) 0.0678(6) 0.112(4) Uani 1 1 d .
H19A H 0.1719 0.2087 0.0201 0.168 Uiso 1 1 calc R
H19B H 0.0920 0.1765 0.0862 0.168 Uiso 1 1 calc R
H19C H 0.1887 0.1068 0.0444 0.168 Uiso 1 1 calc R
C20 C 0.4321(7) 0.2282(5) 0.0633(4) 0.0584(19) Uani 1 1 d .
C21 C 0.5339(7) 0.1928(6) 0.0705(4) 0.0572(18) Uani 1 1 d .
C22 C 0.3858(8) 0.2811(7) -0.0038(5) 0.081(3) Uani 1 1 d .
H22A H 0.4441 0.3307 -0.0077 0.121 Uiso 1 1 calc R
H22B H 0.3175 0.3139 0.0166 0.121 Uiso 1 1 calc R
H22C H 0.3660 0.2330 -0.0637 0.121 Uiso 1 1 calc R
C23 C 0.6304(8) 0.1886(8) 0.0108(6) 0.091(3) Uani 1 1 d .
H23A H 0.6130 0.2279 -0.0314 0.137 Uiso 1 1 calc R
H23B H 0.6378 0.1196 -0.0237 0.137 Uiso 1 1 calc R
H23C H 0.7023 0.2155 0.0492 0.137 Uiso 1 1 calc R
C24 C 0.1438(6) -0.1463(5) 0.4909(4) 0.0496(16) Uani 1 1 d .
H24A H 0.2254 -0.1215 0.4950 0.060 Uiso 1 1 calc R
C25 C 0.0939(7) -0.0781(6) 0.5728(5) 0.071(2) Uani 1 1 d .
H25A H 0.0962 -0.0102 0.5681 0.106 Uiso 1 1 calc R
H25B H 0.1391 -0.0793 0.6292 0.106 Uiso 1 1 calc R
H25C H 0.0145 -0.1013 0.5730 0.106 Uiso 1 1 calc R
C26 C 0.1455(6) -0.2526(5) 0.4967(6) 0.069(2) Uani 1 1 d .
H26A H 0.0704 -0.2739 0.5094 0.103 Uiso 1 1 calc R
H26B H 0.2038 -0.2556 0.5456 0.103 Uiso 1 1 calc R
H26C H 0.1634 -0.2964 0.4388 0.103 Uiso 1 1 calc R
C27 C 0.0866(6) -0.0734(6) 0.1996(4) 0.0569(18) Uani 1 1 d .
H27A H 0.1617 -0.0337 0.2193 0.068 Uiso 1 1 calc R
C28 C 0.0004(7) -0.0029(7) 0.1758(5) 0.075(2) Uani 1 1 d .
H28A H -0.0686 -0.0416 0.1409 0.113 Uiso 1 1 calc R
H28B H 0.0346 0.0349 0.1395 0.113 Uiso 1 1 calc R
H28C H -0.0198 0.0429 0.2319 0.113 Uiso 1 1 calc R
C29 C 0.1043(7) -0.1577(7) 0.1195(5) 0.082(3) Uani 1 1 d .
H29A H 0.1630 -0.1980 0.1374 0.122 Uiso 1 1 calc R
H29B H 0.1290 -0.1318 0.0713 0.122 Uiso 1 1 calc R
H29C H 0.0324 -0.1986 0.0970 0.122 Uiso 1 1 calc R
C30 C -0.0387(6) -0.1601(6) 0.2820(5) 0.0559(18) Uani 1 1 d .
C31 C -0.0233(5) -0.1809(5) 0.3616(5) 0.0526(17) Uani 1 1 d .
C32 C -0.1069(6) -0.2360(6) 0.4044(6) 0.075(2) Uani 1 1 d .
H32A H -0.1852 -0.2336 0.3774 0.113 Uiso 1 1 calc R
H32B H -0.1006 -0.2043 0.4700 0.113 Uiso 1 1 calc R
H32C H -0.0881 -0.3052 0.3928 0.113 Uiso 1 1 calc R
C33 C -0.1435(7) -0.1851(8) 0.2139(6) 0.091(3) Uani 1 1 d .
H33A H -0.1842 -0.2453 0.2180 0.137 Uiso 1 1 calc R
H33B H -0.1211 -0.1963 0.1526 0.137 Uiso 1 1 calc R
H33C H -0.1936 -0.1302 0.2267 0.137 Uiso 1 1 calc R
N1 N 0.4373(5) 0.3553(4) 0.6584(3) 0.0455(13) Uani 1 1 d .
N2 N 0.3371(5) 0.4134(4) 0.5655(4) 0.0475(13) Uani 1 1 d .
N3 N 0.5373(5) 0.1529(4) 0.1437(4) 0.0528(14) Uani 1 1 d .
N4 N 0.3712(5) 0.2086(4) 0.1315(3) 0.0515(14) Uani 1 1 d .
N5 N 0.0863(4) -0.1380(4) 0.4034(3) 0.0403(12) Uani 1 1 d .
N6 N 0.0586(4) -0.1053(4) 0.2766(3) 0.0472(13) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
S1 Fe1 S3 117.20(6) . .
S1 Fe1 S2 112.11(6) . .
S3 Fe1 S2 102.33(6) . .
S1 Fe1 S1 105.73(5) . 2_656
S3 Fe1 S1 108.50(6) . 2_656
S2 Fe1 S1 110.98(6) . 2_656
S1 Fe1 Fe4 137.35(5) . .
S3 Fe1 Fe4 105.43(5) . .
S2 Fe1 Fe4 56.44(5) . .
S1 Fe1 Fe4 56.41(4) 2_656 .
S1 Fe1 Fe2 143.82(5) . .
S3 Fe1 Fe2 55.55(5) . .
S2 Fe1 Fe2 103.89(5) . .
S1 Fe1 Fe2 55.91(4) 2_656 .
Fe4 Fe1 Fe2 62.89(3) . .
S1 Fe1 Fe3 148.23(5) . .
S3 Fe1 Fe3 53.50(4) . .
S2 Fe1 Fe3 52.66(4) . .
S1 Fe1 Fe3 105.93(5) 2_656 .
Fe4 Fe1 Fe3 62.74(3) . .
Fe2 Fe1 Fe3 61.39(3) . .
S1 Fe1 Fe1 54.97(4) . 2_656
S3 Fe1 Fe1 129.63(6) . 2_656
S2 Fe1 Fe1 127.41(6) . 2_656
S1 Fe1 Fe1 50.76(4) 2_656 2_656
Fe4 Fe1 Fe1 96.96(4) . 2_656
Fe2 Fe1 Fe1 99.94(4) . 2_656
Fe3 Fe1 Fe1 156.57(5) . 2_656
C1 Fe2 S3 106.45(17) . .
C1 Fe2 S4 115.60(18) . .
S3 Fe2 S4 104.86(6) . .
C1 Fe2 S1 113.80(16) . 2_656
S3 Fe2 S1 110.76(6) . 2_656
S4 Fe2 S1 105.06(6) . 2_656
C1 Fe2 Fe1 143.02(18) . .
S3 Fe2 Fe1 55.62(4) . .
S4 Fe2 Fe1 100.90(5) . .
S1 Fe2 Fe1 58.22(4) 2_656 .
C1 Fe2 Fe4 152.41(17) . .
S3 Fe2 Fe4 101.13(5) . .
S4 Fe2 Fe4 54.74(4) . .
S1 Fe2 Fe4 55.06(4) 2_656 .
Fe1 Fe2 Fe4 57.48(3) . .
C1 Fe2 Fe3 137.82(16) . .
S3 Fe2 Fe3 53.78(4) . .
S4 Fe2 Fe3 52.99(5) . .
S1 Fe2 Fe3 108.29(5) 2_656 .
Fe1 Fe2 Fe3 62.05(3) . .
Fe4 Fe2 Fe3 61.28(3) . .
C2 Fe3 S2 113.68(19) . .
C2 Fe3 S4 119.47(19) . .
S2 Fe3 S4 104.06(7) . .
C2 Fe3 S3 109.57(19) . .
S2 Fe3 S3 103.06(6) . .
S4 Fe3 S3 105.49(7) . .
C2 Fe3 Fe2 144.99(18) . .
S2 Fe3 Fe2 100.68(5) . .
S4 Fe3 Fe2 54.00(4) . .
S3 Fe3 Fe2 53.41(5) . .
C2 Fe3 Fe1 143.15(19) . .
S2 Fe3 Fe1 53.74(4) . .
S4 Fe3 Fe1 97.30(5) . .
S3 Fe3 Fe1 53.20(4) . .
Fe2 Fe3 Fe1 56.55(3) . .
C2 Fe3 Fe4 151.52(19) . .
S2 Fe3 Fe4 53.35(5) . .
S4 Fe3 Fe4 53.74(4) . .
S3 Fe3 Fe4 98.57(5) . .
Fe2 Fe3 Fe4 58.41(3) . .
Fe1 Fe3 Fe4 54.87(3) . .
C3 Fe4 S2 110.98(18) . .
C3 Fe4 S4 111.86(18) . .
S2 Fe4 S4 102.21(6) . .
C3 Fe4 S1 111.95(17) . 2_656
S2 Fe4 S1 114.05(6) . 2_656
S4 Fe4 S1 105.25(6) . 2_656
C3 Fe4 Fe1 145.50(17) . .
S2 Fe4 Fe1 56.80(4) . .
S4 Fe4 Fe1 102.52(5) . .
S1 Fe4 Fe1 59.23(4) 2_656 .
C3 Fe4 Fe2 147.02(18) . .
S2 Fe4 Fe2 101.66(5) . .
S4 Fe4 Fe2 54.54(4) . .
S1 Fe4 Fe2 55.46(4) 2_656 .
Fe1 Fe4 Fe2 59.64(3) . .
C3 Fe4 Fe3 140.12(17) . .
S2 Fe4 Fe3 52.59(4) . .
S4 Fe4 Fe3 52.55(5) . .
S1 Fe4 Fe3 107.80(5) 2_656 .
Fe1 Fe4 Fe3 62.39(3) . .
Fe2 Fe4 Fe3 60.32(3) . .
Fe1 S1 Fe4 121.08(7) . 2_656
Fe1 S1 Fe2 127.69(7) . 2_656
Fe4 S1 Fe2 69.48(5) 2_656 2_656
Fe1 S1 Fe1 74.27(5) . 2_656
Fe4 S1 Fe1 64.36(4) 2_656 2_656
Fe2 S1 Fe1 65.88(5) 2_656 2_656
Fe3 S2 Fe4 74.06(6) . .
Fe3 S2 Fe1 73.60(5) . .
Fe4 S2 Fe1 66.76(5) . .
Fe2 S3 Fe1 68.82(5) . .
Fe2 S3 Fe3 72.81(5) . .
Fe1 S3 Fe3 73.30(5) . .
Fe3 S4 Fe2 73.01(5) . .
Fe3 S4 Fe4 73.70(5) . .
Fe2 S4 Fe4 70.73(5) . .
N1 C1 N2 105.2(5) . .
N1 C1 Fe2 126.4(4) . .
N2 C1 Fe2 128.0(5) . .
N4 C2 N3 105.9(5) . .
N4 C2 Fe3 128.5(5) . .
N3 C2 Fe3 125.1(4) . .
N5 C3 N6 104.4(5) . .
N5 C3 Fe4 132.4(4) . .
N6 C3 Fe4 122.4(4) . .
N1 C4 C6 111.9(5) . .
N1 C4 C5 112.5(6) . .
C6 C4 C5 112.6(6) . .
N2 C8 C7 112.5(7) . .
N2 C8 C9 111.7(7) . .
C7 C8 C9 113.0(7) . .
C11 C10 N2 106.7(6) . .
C11 C10 C13 128.0(7) . .
N2 C10 C13 125.3(7) . .
C10 C11 N1 106.2(6) . .
C10 C11 C12 129.0(7) . .
N1 C11 C12 124.8(7) . .
N3 C14 C15 113.5(6) . .
N3 C14 C16 111.3(7) . .
C15 C14 C16 113.7(7) . .
C19 C17 N4 113.2(7) . .
C19 C17 C18 113.5(9) . .
N4 C17 C18 113.1(8) . .
C21 C20 N4 107.6(6) . .
C21 C20 C22 127.8(7) . .
N4 C20 C22 124.6(7) . .
C20 C21 N3 106.4(6) . .
C20 C21 C23 129.5(7) . .
N3 C21 C23 124.0(7) . .
N5 C24 C26 113.8(6) . .
N5 C24 C25 111.4(6) . .
C26 C24 C25 111.4(6) . .
N6 C27 C29 112.9(7) . .
N6 C27 C28 111.8(6) . .
C29 C27 C28 112.7(6) . .
C31 C30 N6 106.7(6) . .
C31 C30 C33 127.2(7) . .
N6 C30 C33 126.0(6) . .
C30 C31 N5 106.3(6) . .
C30 C31 C32 128.8(6) . .
N5 C31 C32 124.9(6) . .
C1 N1 C11 111.4(5) . .
C1 N1 C4 122.5(5) . .
C11 N1 C4 126.0(6) . .
C1 N2 C10 110.5(6) . .
C1 N2 C8 123.1(6) . .
C10 N2 C8 126.2(6) . .
C2 N3 C21 110.7(6) . .
C2 N3 C14 121.4(5) . .
C21 N3 C14 127.5(6) . .
C2 N4 C20 109.3(6) . .
C2 N4 C17 122.7(5) . .
C20 N4 C17 127.8(6) . .
C3 N5 C31 111.0(5) . .
C3 N5 C24 123.0(5) . .
C31 N5 C24 126.0(5) . .
C3 N6 C30 111.7(5) . .
C3 N6 C27 121.0(5) . .
C30 N6 C27 127.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 S1 2.3029(16) .
Fe1 S3 2.3135(16) .
Fe1 S2 2.3259(16) .
Fe1 S1 2.4346(16) 2_656
Fe1 Fe4 2.5542(11) .
Fe1 Fe2 2.6139(12) .
Fe1 Fe3 2.7673(11) .
Fe1 Fe1 2.8619(15) 2_656
Fe2 C1 2.134(6) .
Fe2 S3 2.3116(18) .
Fe2 S4 2.3265(16) .
Fe2 S1 2.3718(15) 2_656
Fe2 Fe4 2.6964(12) .
Fe2 Fe3 2.7502(12) .
Fe3 C2 2.058(6) .
Fe3 S2 2.2933(17) .
Fe3 S4 2.2962(18) .
Fe3 S3 2.3225(17) .
Fe3 Fe4 2.7760(12) .
Fe4 C3 2.102(6) .
Fe4 S2 2.3164(18) .
Fe4 S4 2.3323(17) .
Fe4 S1 2.3602(15) 2_656
S1 Fe4 2.3602(15) 2_656
S1 Fe2 2.3718(15) 2_656
S1 Fe1 2.4346(16) 2_656
C1 N1 1.334(8) .
C1 N2 1.345(8) .
C2 N4 1.341(8) .
C2 N3 1.351(8) .
C3 N5 1.338(7) .
C3 N6 1.363(7) .
C4 N1 1.484(8) .
C4 C6 1.508(10) .
C4 C5 1.522(9) .
C7 C8 1.533(11) .
C8 N2 1.464(9) .
C8 C9 1.561(12) .
C10 C11 1.336(10) .
C10 N2 1.397(9) .
C10 C13 1.536(10) .
C11 N1 1.394(8) .
C11 C12 1.510(10) .
C14 N3 1.484(9) .
C14 C15 1.493(10) .
C14 C16 1.505(10) .
C17 C19 1.466(12) .
C17 N4 1.477(9) .
C17 C18 1.510(13) .
C20 C21 1.324(11) .
C20 N4 1.416(9) .
C20 C22 1.511(10) .
C21 N3 1.397(8) .
C21 C23 1.528(11) .
C24 N5 1.488(8) .
C24 C26 1.528(9) .
C24 C25 1.541(10) .
C27 N6 1.449(8) .
C27 C29 1.493(10) .
C27 C28 1.539(10) .
C30 C31 1.340(9) .
C30 N6 1.381(8) .
C30 C33 1.500(10) .
C31 N5 1.415(8) .
C31 C32 1.541(9) .
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_4
S1 Fe1 Fe2 C1 19.8(3) . .
S3 Fe1 Fe2 C1 -70.2(3) . .
S2 Fe1 Fe2 C1 -165.8(3) . .
S1 Fe1 Fe2 C1 88.1(3) 2_656 .
Fe4 Fe1 Fe2 C1 154.2(3) . .
Fe3 Fe1 Fe2 C1 -133.6(3) . .
Fe1 Fe1 Fe2 C1 61.5(3) 2_656 .
S1 Fe1 Fe2 S3 90.07(10) . .
S2 Fe1 Fe2 S3 -95.57(7) . .
S1 Fe1 Fe2 S3 158.29(7) 2_656 .
Fe4 Fe1 Fe2 S3 -135.54(6) . .
Fe3 Fe1 Fe2 S3 -63.41(5) . .
Fe1 Fe1 Fe2 S3 131.68(6) 2_656 .
S1 Fe1 Fe2 S4 -169.29(9) . .
S3 Fe1 Fe2 S4 100.64(7) . .
S2 Fe1 Fe2 S4 5.07(7) . .
S1 Fe1 Fe2 S4 -101.07(6) 2_656 .
Fe4 Fe1 Fe2 S4 -34.90(5) . .
Fe3 Fe1 Fe2 S4 37.23(5) . .
Fe1 Fe1 Fe2 S4 -127.67(6) 2_656 .
S1 Fe1 Fe2 S1 -68.22(10) . 2_656
S3 Fe1 Fe2 S1 -158.29(7) . 2_656
S2 Fe1 Fe2 S1 106.14(6) . 2_656
Fe4 Fe1 Fe2 S1 66.17(5) . 2_656
Fe3 Fe1 Fe2 S1 138.30(5) . 2_656
Fe1 Fe1 Fe2 S1 -26.60(5) 2_656 2_656
S1 Fe1 Fe2 Fe4 -134.39(9) . .
S3 Fe1 Fe2 Fe4 135.54(6) . .
S2 Fe1 Fe2 Fe4 39.97(5) . .
S1 Fe1 Fe2 Fe4 -66.17(5) 2_656 .
Fe3 Fe1 Fe2 Fe4 72.13(3) . .
Fe1 Fe1 Fe2 Fe4 -92.78(4) 2_656 .
S1 Fe1 Fe2 Fe3 153.48(9) . .
S3 Fe1 Fe2 Fe3 63.41(5) . .
S2 Fe1 Fe2 Fe3 -32.15(5) . .
S1 Fe1 Fe2 Fe3 -138.30(5) 2_656 .
Fe4 Fe1 Fe2 Fe3 -72.13(3) . .
Fe1 Fe1 Fe2 Fe3 -164.90(5) 2_656 .
C1 Fe2 Fe3 C2 2.8(4) . .
S3 Fe2 Fe3 C2 -70.6(3) . .
S4 Fe2 Fe3 C2 91.3(3) . .
S1 Fe2 Fe3 C2 -173.3(3) 2_656 .
Fe1 Fe2 Fe3 C2 -136.8(3) . .
Fe4 Fe2 Fe3 C2 157.0(3) . .
C1 Fe2 Fe3 S2 171.8(3) . .
S3 Fe2 Fe3 S2 98.41(7) . .
S4 Fe2 Fe3 S2 -99.70(7) . .
S1 Fe2 Fe3 S2 -4.33(7) 2_656 .
Fe1 Fe2 Fe3 S2 32.22(5) . .
Fe4 Fe2 Fe3 S2 -33.99(5) . .
C1 Fe2 Fe3 S4 -88.5(3) . .
S3 Fe2 Fe3 S4 -161.88(7) . .
S1 Fe2 Fe3 S4 95.37(7) 2_656 .
Fe1 Fe2 Fe3 S4 131.93(6) . .
Fe4 Fe2 Fe3 S4 65.71(5) . .
C1 Fe2 Fe3 S3 73.4(3) . .
S4 Fe2 Fe3 S3 161.88(7) . .
S1 Fe2 Fe3 S3 -102.74(7) 2_656 .
Fe1 Fe2 Fe3 S3 -66.19(5) . .
Fe4 Fe2 Fe3 S3 -132.40(6) . .
C1 Fe2 Fe3 Fe1 139.6(3) . .
S3 Fe2 Fe3 Fe1 66.19(5) . .
S4 Fe2 Fe3 Fe1 -131.93(6) . .
S1 Fe2 Fe3 Fe1 -36.55(5) 2_656 .
Fe4 Fe2 Fe3 Fe1 -66.22(3) . .
C1 Fe2 Fe3 Fe4 -154.2(3) . .
S3 Fe2 Fe3 Fe4 132.40(6) . .
S4 Fe2 Fe3 Fe4 -65.71(5) . .
S1 Fe2 Fe3 Fe4 29.66(5) 2_656 .
Fe1 Fe2 Fe3 Fe4 66.22(3) . .
S1 Fe1 Fe3 C2 -10.9(3) . .
S3 Fe1 Fe3 C2 72.5(3) . .
S2 Fe1 Fe3 C2 -81.5(3) . .
S1 Fe1 Fe3 C2 174.0(3) 2_656 .
Fe4 Fe1 Fe3 C2 -148.6(3) . .
Fe2 Fe1 Fe3 C2 139.1(3) . .
Fe1 Fe1 Fe3 C2 179.2(3) 2_656 .
S1 Fe1 Fe3 S2 70.57(11) . .
S3 Fe1 Fe3 S2 153.98(8) . .
S1 Fe1 Fe3 S2 -104.52(7) 2_656 .
Fe4 Fe1 Fe3 S2 -67.11(6) . .
Fe2 Fe1 Fe3 S2 -139.47(6) . .
Fe1 Fe1 Fe3 S2 -99.28(13) 2_656 .
S1 Fe1 Fe3 S4 172.68(10) . .
S3 Fe1 Fe3 S4 -103.91(7) . .
S2 Fe1 Fe3 S4 102.11(7) . .
S1 Fe1 Fe3 S4 -2.41(7) 2_656 .
Fe4 Fe1 Fe3 S4 35.00(5) . .
Fe2 Fe1 Fe3 S4 -37.36(5) . .
Fe1 Fe1 Fe3 S4 2.83(14) 2_656 .
S1 Fe1 Fe3 S3 -83.41(11) . .
S2 Fe1 Fe3 S3 -153.98(8) . .
S1 Fe1 Fe3 S3 101.50(7) 2_656 .
Fe4 Fe1 Fe3 S3 138.91(6) . .
Fe2 Fe1 Fe3 S3 66.55(6) . .
Fe1 Fe1 Fe3 S3 106.74(14) 2_656 .
S1 Fe1 Fe3 Fe2 -149.96(10) . .
S3 Fe1 Fe3 Fe2 -66.55(6) . .
S2 Fe1 Fe3 Fe2 139.47(6) . .
S1 Fe1 Fe3 Fe2 34.95(5) 2_656 .
Fe4 Fe1 Fe3 Fe2 72.36(4) . .
Fe1 Fe1 Fe3 Fe2 40.19(12) 2_656 .
S1 Fe1 Fe3 Fe4 137.67(10) . .
S3 Fe1 Fe3 Fe4 -138.91(6) . .
S2 Fe1 Fe3 Fe4 67.11(6) . .
S1 Fe1 Fe3 Fe4 -37.41(5) 2_656 .
Fe2 Fe1 Fe3 Fe4 -72.36(4) . .
Fe1 Fe1 Fe3 Fe4 -32.17(12) 2_656 .
S1 Fe1 Fe4 C3 -8.3(3) . .
S3 Fe1 Fe4 C3 173.4(3) . .
S2 Fe1 Fe4 C3 78.7(3) . .
S1 Fe1 Fe4 C3 -84.4(3) 2_656 .
Fe2 Fe1 Fe4 C3 -149.8(3) . .
Fe3 Fe1 Fe4 C3 140.2(3) . .
Fe1 Fe1 Fe4 C3 -52.2(3) 2_656 .
S1 Fe1 Fe4 S2 -86.95(9) . .
S3 Fe1 Fe4 S2 94.74(7) . .
S1 Fe1 Fe4 S2 -163.02(7) 2_656 .
Fe2 Fe1 Fe4 S2 131.55(5) . .
Fe3 Fe1 Fe4 S2 61.51(5) . .
Fe1 Fe1 Fe4 S2 -130.81(6) 2_656 .
S1 Fe1 Fe4 S4 176.53(8) . .
S3 Fe1 Fe4 S4 -1.78(7) . .
S2 Fe1 Fe4 S4 -96.52(7) . .
S1 Fe1 Fe4 S4 100.45(6) 2_656 .
Fe2 Fe1 Fe4 S4 35.03(5) . .
Fe3 Fe1 Fe4 S4 -35.02(5) . .
Fe1 Fe1 Fe4 S4 132.67(6) 2_656 .
S1 Fe1 Fe4 S1 76.08(9) . 2_656
S3 Fe1 Fe4 S1 -102.24(6) . 2_656
S2 Fe1 Fe4 S1 163.02(7) . 2_656
Fe2 Fe1 Fe4 S1 -65.42(5) . 2_656
Fe3 Fe1 Fe4 S1 -135.47(5) . 2_656
Fe1 Fe1 Fe4 S1 32.22(5) 2_656 2_656
S1 Fe1 Fe4 Fe2 141.50(8) . .
S3 Fe1 Fe4 Fe2 -36.81(5) . .
S2 Fe1 Fe4 Fe2 -131.55(5) . .
S1 Fe1 Fe4 Fe2 65.42(5) 2_656 .
Fe3 Fe1 Fe4 Fe2 -70.05(3) . .
Fe1 Fe1 Fe4 Fe2 97.64(4) 2_656 .
S1 Fe1 Fe4 Fe3 -148.45(8) . .
S3 Fe1 Fe4 Fe3 33.23(5) . .
S2 Fe1 Fe4 Fe3 -61.51(5) . .
S1 Fe1 Fe4 Fe3 135.47(5) 2_656 .
Fe2 Fe1 Fe4 Fe3 70.05(3) . .
Fe1 Fe1 Fe4 Fe3 167.69(5) 2_656 .
C1 Fe2 Fe4 C3 2.8(5) . .
S3 Fe2 Fe4 C3 -175.5(3) . .
S4 Fe2 Fe4 C3 -75.0(3) . .
S1 Fe2 Fe4 C3 76.9(3) 2_656 .
Fe1 Fe2 Fe4 C3 148.4(3) . .
Fe3 Fe2 Fe4 C3 -138.1(3) . .
C1 Fe2 Fe4 S2 174.6(4) . .
S3 Fe2 Fe4 S2 -3.65(6) . .
S4 Fe2 Fe4 S2 96.78(7) . .
S1 Fe2 Fe4 S2 -111.29(7) 2_656 .
Fe1 Fe2 Fe4 S2 -39.74(5) . .
Fe3 Fe2 Fe4 S2 33.73(5) . .
C1 Fe2 Fe4 S4 77.8(4) . .
S3 Fe2 Fe4 S4 -100.43(7) . .
S1 Fe2 Fe4 S4 151.93(8) 2_656 .
Fe1 Fe2 Fe4 S4 -136.53(6) . .
Fe3 Fe2 Fe4 S4 -63.05(5) . .
C1 Fe2 Fe4 S1 -74.1(4) . 2_656
S3 Fe2 Fe4 S1 107.65(7) . 2_656
S4 Fe2 Fe4 S1 -151.93(8) . 2_656
Fe1 Fe2 Fe4 S1 71.55(5) . 2_656
Fe3 Fe2 Fe4 S1 145.03(6) . 2_656
C1 Fe2 Fe4 Fe1 -145.6(4) . .
S3 Fe2 Fe4 Fe1 36.10(5) . .
S4 Fe2 Fe4 Fe1 136.53(6) . .
S1 Fe2 Fe4 Fe1 -71.55(5) 2_656 .
Fe3 Fe2 Fe4 Fe1 73.48(3) . .
C1 Fe2 Fe4 Fe3 140.9(4) . .
S3 Fe2 Fe4 Fe3 -37.38(5) . .
S4 Fe2 Fe4 Fe3 63.05(5) . .
S1 Fe2 Fe4 Fe3 -145.03(6) 2_656 .
Fe1 Fe2 Fe4 Fe3 -73.48(3) . .
C2 Fe3 Fe4 C3 -6.5(5) . .
S2 Fe3 Fe4 C3 -77.7(3) . .
S4 Fe3 Fe4 C3 79.3(3) . .
S3 Fe3 Fe4 C3 -177.7(3) . .
Fe2 Fe3 Fe4 C3 145.5(3) . .
Fe1 Fe3 Fe4 C3 -145.5(3) . .
C2 Fe3 Fe4 S2 71.2(4) . .
S4 Fe3 Fe4 S2 157.08(8) . .
S3 Fe3 Fe4 S2 -99.95(7) . .
Fe2 Fe3 Fe4 S2 -136.79(6) . .
Fe1 Fe3 Fe4 S2 -67.79(5) . .
C2 Fe3 Fe4 S4 -85.8(4) . .
S2 Fe3 Fe4 S4 -157.08(8) . .
S3 Fe3 Fe4 S4 102.97(7) . .
Fe2 Fe3 Fe4 S4 66.13(5) . .
Fe1 Fe3 Fe4 S4 135.12(6) . .
C2 Fe3 Fe4 S1 178.3(4) . 2_656
S2 Fe3 Fe4 S1 107.06(7) . 2_656
S4 Fe3 Fe4 S1 -95.86(7) . 2_656
S3 Fe3 Fe4 S1 7.11(7) . 2_656
Fe2 Fe3 Fe4 S1 -29.73(5) . 2_656
Fe1 Fe3 Fe4 S1 39.26(5) . 2_656
C2 Fe3 Fe4 Fe1 139.0(4) . .
S2 Fe3 Fe4 Fe1 67.79(5) . .
S4 Fe3 Fe4 Fe1 -135.12(6) . .
S3 Fe3 Fe4 Fe1 -32.15(5) . .
Fe2 Fe3 Fe4 Fe1 -68.99(3) . .
C2 Fe3 Fe4 Fe2 -152.0(4) . .
S2 Fe3 Fe4 Fe2 136.79(6) . .
S4 Fe3 Fe4 Fe2 -66.13(5) . .
S3 Fe3 Fe4 Fe2 36.84(5) . .
Fe1 Fe3 Fe4 Fe2 68.99(3) . .
S3 Fe1 S1 Fe4 75.04(9) . 2_656
S2 Fe1 S1 Fe4 -167.06(7) . 2_656
S1 Fe1 S1 Fe4 -45.99(6) 2_656 2_656
Fe4 Fe1 S1 Fe4 -103.13(9) . 2_656
Fe2 Fe1 S1 Fe4 7.04(13) . 2_656
Fe3 Fe1 S1 Fe4 138.92(8) . 2_656
Fe1 Fe1 S1 Fe4 -45.99(6) 2_656 2_656
S3 Fe1 S1 Fe2 162.08(8) . 2_656
S2 Fe1 S1 Fe2 -80.01(10) . 2_656
S1 Fe1 S1 Fe2 41.05(7) 2_656 2_656
Fe4 Fe1 S1 Fe2 -16.09(13) . 2_656
Fe2 Fe1 S1 Fe2 94.08(11) . 2_656
Fe3 Fe1 S1 Fe2 -134.04(8) . 2_656
Fe1 Fe1 S1 Fe2 41.05(7) 2_656 2_656
S3 Fe1 S1 Fe1 121.03(7) . 2_656
S2 Fe1 S1 Fe1 -121.07(6) . 2_656
S1 Fe1 S1 Fe1 0.0 2_656 2_656
Fe4 Fe1 S1 Fe1 -57.14(7) . 2_656
Fe2 Fe1 S1 Fe1 53.03(8) . 2_656
Fe3 Fe1 S1 Fe1 -175.09(10) . 2_656
C2 Fe3 S2 Fe4 -150.5(2) . .
S4 Fe3 S2 Fe4 -18.89(6) . .
S3 Fe3 S2 Fe4 91.03(6) . .
Fe2 Fe3 S2 Fe4 36.41(5) . .
Fe1 Fe3 S2 Fe4 69.90(4) . .
C2 Fe3 S2 Fe1 139.6(2) . .
S4 Fe3 S2 Fe1 -88.78(6) . .
S3 Fe3 S2 Fe1 21.14(6) . .
Fe2 Fe3 S2 Fe1 -33.49(5) . .
Fe4 Fe3 S2 Fe1 -69.90(4) . .
C3 Fe4 S2 Fe3 137.85(18) . .
S4 Fe4 S2 Fe3 18.44(6) . .
S1 Fe4 S2 Fe3 -94.60(6) 2_656 .
Fe1 Fe4 S2 Fe3 -78.65(5) . .
Fe2 Fe4 S2 Fe3 -37.40(5) . .
C3 Fe4 S2 Fe1 -143.50(18) . .
S4 Fe4 S2 Fe1 97.09(6) . .
S1 Fe4 S2 Fe1 -15.95(6) 2_656 .
Fe2 Fe4 S2 Fe1 41.25(4) . .
Fe3 Fe4 S2 Fe1 78.65(5) . .
S1 Fe1 S2 Fe3 -147.59(6) . .
S3 Fe1 S2 Fe3 -21.16(6) . .
S1 Fe1 S2 Fe3 94.42(6) 2_656 .
Fe4 Fe1 S2 Fe3 79.32(5) . .
Fe2 Fe1 S2 Fe3 36.00(5) . .
Fe1 Fe1 S2 Fe3 150.40(7) 2_656 .
S1 Fe1 S2 Fe4 133.08(6) . .
S3 Fe1 S2 Fe4 -100.48(6) . .
S1 Fe1 S2 Fe4 15.10(6) 2_656 .
Fe2 Fe1 S2 Fe4 -43.33(4) . .
Fe3 Fe1 S2 Fe4 -79.32(5) . .
Fe1 Fe1 S2 Fe4 71.07(7) 2_656 .
C1 Fe2 S3 Fe1 143.83(17) . .
S4 Fe2 S3 Fe1 -93.19(6) . .
S1 Fe2 S3 Fe1 19.65(6) 2_656 .
Fe4 Fe2 S3 Fe1 -37.01(4) . .
Fe3 Fe2 S3 Fe1 -78.30(5) . .
C1 Fe2 S3 Fe3 -137.87(17) . .
S4 Fe2 S3 Fe3 -14.88(6) . .
S1 Fe2 S3 Fe3 97.95(6) 2_656 .
Fe1 Fe2 S3 Fe3 78.30(5) . .
Fe4 Fe2 S3 Fe3 41.30(5) . .
S1 Fe1 S3 Fe2 -138.42(6) . .
S2 Fe1 S3 Fe2 98.52(6) . .
S1 Fe1 S3 Fe2 -18.85(6) 2_656 .
Fe4 Fe1 S3 Fe2 40.30(5) . .
Fe3 Fe1 S3 Fe2 77.60(5) . .
Fe1 Fe1 S3 Fe2 -72.77(8) 2_656 .
S1 Fe1 S3 Fe3 143.98(6) . .
S2 Fe1 S3 Fe3 20.91(6) . .
S1 Fe1 S3 Fe3 -96.45(6) 2_656 .
Fe4 Fe1 S3 Fe3 -37.30(5) . .
Fe2 Fe1 S3 Fe3 -77.60(5) . .
Fe1 Fe1 S3 Fe3 -150.37(7) 2_656 .
C2 Fe3 S3 Fe2 145.0(2) . .
S2 Fe3 S3 Fe2 -93.72(6) . .
S4 Fe3 S3 Fe2 15.13(6) . .
Fe1 Fe3 S3 Fe2 -72.43(4) . .
Fe4 Fe3 S3 Fe2 -39.50(5) . .
C2 Fe3 S3 Fe1 -142.6(2) . .
S2 Fe3 S3 Fe1 -21.29(6) . .
S4 Fe3 S3 Fe1 87.56(6) . .
Fe2 Fe3 S3 Fe1 72.43(4) . .
Fe4 Fe3 S3 Fe1 32.93(5) . .
C2 Fe3 S4 Fe2 -138.8(2) . .
S2 Fe3 S4 Fe2 93.11(6) . .
S3 Fe3 S4 Fe2 -15.02(6) . .
Fe1 Fe3 S4 Fe2 38.75(4) . .
Fe4 Fe3 S4 Fe2 74.32(4) . .
C2 Fe3 S4 Fe4 146.9(2) . .
S2 Fe3 S4 Fe4 18.79(6) . .
S3 Fe3 S4 Fe4 -89.34(6) . .
Fe2 Fe3 S4 Fe4 -74.32(4) . .
Fe1 Fe3 S4 Fe4 -35.58(4) . .
C1 Fe2 S4 Fe3 131.91(18) . .
S3 Fe2 S4 Fe3 15.04(6) . .
S1 Fe2 S4 Fe3 -101.78(6) 2_656 .
Fe1 Fe2 S4 Fe3 -42.01(5) . .
Fe4 Fe2 S4 Fe3 -78.23(5) . .
C1 Fe2 S4 Fe4 -149.87(18) . .
S3 Fe2 S4 Fe4 93.27(6) . .
S1 Fe2 S4 Fe4 -23.55(6) 2_656 .
Fe1 Fe2 S4 Fe4 36.21(5) . .
Fe3 Fe2 S4 Fe4 78.23(5) . .
C3 Fe4 S4 Fe3 -137.24(18) . .
S2 Fe4 S4 Fe3 -18.45(6) . .
S1 Fe4 S4 Fe3 100.97(6) 2_656 .
Fe1 Fe4 S4 Fe3 39.82(5) . .
Fe2 Fe4 S4 Fe3 77.28(5) . .
C3 Fe4 S4 Fe2 145.49(18) . .
S2 Fe4 S4 Fe2 -95.73(6) . .
S1 Fe4 S4 Fe2 23.69(6) 2_656 .
Fe1 Fe4 S4 Fe2 -37.45(5) . .
Fe3 Fe4 S4 Fe2 -77.28(5) . .
S3 Fe2 C1 N1 -78.7(5) . .
S4 Fe2 C1 N1 165.3(5) . .
S1 Fe2 C1 N1 43.5(6) 2_656 .
Fe1 Fe2 C1 N1 -24.7(7) . .
Fe4 Fe2 C1 N1 103.0(6) . .
Fe3 Fe2 C1 N1 -132.4(4) . .
S3 Fe2 C1 N2 92.2(6) . .
S4 Fe2 C1 N2 -23.8(6) . .
S1 Fe2 C1 N2 -145.5(5) 2_656 .
Fe1 Fe2 C1 N2 146.3(4) . .
Fe4 Fe2 C1 N2 -86.0(6) . .
Fe3 Fe2 C1 N2 38.5(7) . .
S2 Fe3 C2 N4 123.3(6) . .
S4 Fe3 C2 N4 -0.2(7) . .
S3 Fe3 C2 N4 -122.0(6) . .
Fe2 Fe3 C2 N4 -68.5(7) . .
Fe1 Fe3 C2 N4 -176.1(4) . .
Fe4 Fe3 C2 N4 67.3(8) . .
S2 Fe3 C2 N3 -65.2(6) . .
S4 Fe3 C2 N3 171.3(5) . .
S3 Fe3 C2 N3 49.5(6) . .
Fe2 Fe3 C2 N3 103.0(6) . .
Fe1 Fe3 C2 N3 -4.7(8) . .
Fe4 Fe3 C2 N3 -121.3(5) . .
S2 Fe4 C3 N5 123.7(6) . .
S4 Fe4 C3 N5 -122.9(6) . .
S1 Fe4 C3 N5 -5.0(7) 2_656 .
Fe1 Fe4 C3 N5 62.2(7) . .
Fe2 Fe4 C3 N5 -64.9(7) . .
Fe3 Fe4 C3 N5 179.9(4) . .
S2 Fe4 C3 N6 -68.5(5) . .
S4 Fe4 C3 N6 45.0(6) . .
S1 Fe4 C3 N6 162.8(5) 2_656 .
Fe1 Fe4 C3 N6 -129.9(4) . .
Fe2 Fe4 C3 N6 103.0(5) . .
Fe3 Fe4 C3 N6 -12.2(7) . .
N2 C10 C11 N1 0.2(8) . .
C13 C10 C11 N1 -178.5(8) . .
N2 C10 C11 C12 178.1(9) . .
C13 C10 C11 C12 -0.6(15) . .
N4 C20 C21 N3 -0.9(8) . .
C22 C20 C21 N3 178.5(7) . .
N4 C20 C21 C23 176.0(8) . .
C22 C20 C21 C23 -4.6(14) . .
N6 C30 C31 N5 -0.5(8) . .
C33 C30 C31 N5 -177.0(8) . .
N6 C30 C31 C32 176.9(7) . .
C33 C30 C31 C32 0.4(14) . .
N2 C1 N1 C11 -0.3(7) . .
Fe2 C1 N1 C11 172.3(5) . .
N2 C1 N1 C4 -175.8(5) . .
Fe2 C1 N1 C4 -3.1(8) . .
C10 C11 N1 C1 0.1(8) . .
C12 C11 N1 C1 -177.9(8) . .
C10 C11 N1 C4 175.3(6) . .
C12 C11 N1 C4 -2.7(12) . .
C6 C4 N1 C1 102.0(7) . .
C5 C4 N1 C1 -130.1(7) . .
C6 C4 N1 C11 -72.8(8) . .
C5 C4 N1 C11 55.2(9) . .
N1 C1 N2 C10 0.5(7) . .
Fe2 C1 N2 C10 -172.0(5) . .
N1 C1 N2 C8 175.7(6) . .
Fe2 C1 N2 C8 3.2(9) . .
C11 C10 N2 C1 -0.5(8) . .
C13 C10 N2 C1 178.3(7) . .
C11 C10 N2 C8 -175.5(7) . .
C13 C10 N2 C8 3.3(12) . .
C7 C8 N2 C1 -107.3(8) . .
C9 C8 N2 C1 124.5(7) . .
C7 C8 N2 C10 67.1(10) . .
C9 C8 N2 C10 -61.1(10) . .
N4 C2 N3 C21 -2.5(7) . .
Fe3 C2 N3 C21 -175.6(5) . .
N4 C2 N3 C14 -175.5(6) . .
Fe3 C2 N3 C14 11.4(9) . .
C20 C21 N3 C2 2.2(8) . .
C23 C21 N3 C2 -174.9(7) . .
C20 C21 N3 C14 174.6(6) . .
C23 C21 N3 C14 -2.5(11) . .
C15 C14 N3 C2 -127.6(7) . .
C16 C14 N3 C2 102.7(8) . .
C15 C14 N3 C21 60.8(9) . .
C16 C14 N3 C21 -69.0(10) . .
N3 C2 N4 C20 1.9(7) . .
Fe3 C2 N4 C20 174.7(5) . .
N3 C2 N4 C17 176.8(6) . .
Fe3 C2 N4 C17 -10.4(10) . .
C21 C20 N4 C2 -0.6(8) . .
C22 C20 N4 C2 179.9(7) . .
C21 C20 N4 C17 -175.2(7) . .
C22 C20 N4 C17 5.4(12) . .
C19 C17 N4 C2 -114.9(8) . .
C18 C17 N4 C2 114.2(9) . .
C19 C17 N4 C20 59.0(11) . .
C18 C17 N4 C20 -71.9(10) . .
N6 C3 N5 C31 -2.0(7) . .
Fe4 C3 N5 C31 167.4(5) . .
N6 C3 N5 C24 176.1(5) . .
Fe4 C3 N5 C24 -14.5(9) . .
C30 C31 N5 C3 1.6(8) . .
C32 C31 N5 C3 -175.9(7) . .
C30 C31 N5 C24 -176.4(6) . .
C32 C31 N5 C24 6.0(11) . .
C26 C24 N5 C3 -127.3(7) . .
C25 C24 N5 C3 105.7(7) . .
C26 C24 N5 C31 50.5(9) . .
C25 C24 N5 C31 -76.5(8) . .
N5 C3 N6 C30 1.7(8) . .
Fe4 C3 N6 C30 -169.1(5) . .
N5 C3 N6 C27 -173.3(6) . .
Fe4 C3 N6 C27 16.0(8) . .
C31 C30 N6 C3 -0.7(9) . .
C33 C30 N6 C3 175.8(8) . .
C31 C30 N6 C27 173.8(7) . .
C33 C30 N6 C27 -9.6(13) . .
C29 C27 N6 C3 108.5(7) . .
C28 C27 N6 C3 -123.1(7) . .
C29 C27 N6 C30 -65.6(9) . .
C28 C27 N6 C30 62.7(10) . .
