#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/50/4105010.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_4105010
loop_
_publ_author_name
'Yasuhiro Ohki'
'Motosuke Imada'
'Ayuro Murata'
'Yusuke Sunada'
'Shun Ohta'
'Masaru Honda'
'Takahiro Sasamori'
'Norihiro Tokitoh'
'Motomi Katada'
'Kazuyuki Tatsumi'
_publ_section_title
;
 Synthesis, Structures, and Electronic Properties of [8Fe-7S] Cluster
 Complexes Modeling the Nitrogenase P-Cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13168
_journal_page_last               13178
_journal_paper_doi               10.1021/ja9055036
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C41 H104 Fe8 N8 S9 Si8 '
_chemical_formula_sum            'C41 H104 Fe8 N8 S9 Si8'
_chemical_formula_weight         1669.33
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.616(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.8299(13)
_cell_length_b                   10.5763(8)
_cell_length_c                   24.935(2)
_cell_measurement_reflns_used    8098
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     3844.0(5)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 12.20
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42806
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             1740.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8818
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                6434
_reflns_number_total             8818
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja9055036_si_002_01.cif
_cod_data_source_block           '_ohki038'
_cod_original_cell_volume        3844.0(6)
_cod_original_formula_sum        'C41 H104 Fe8 N8 S9 Si8 '
_cod_database_code               4105010
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+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
Fe(1) Fe 0.72130(3) 0.17982(5) 0.36005(2) 0.02719(14) Uani 1.00 1 d .
Fe(2) Fe 0.52808(3) 0.17587(5) 0.32896(2) 0.02526(14) Uani 1.00 1 d .
Fe(3) Fe 0.63146(3) 0.17017(5) 0.25037(2) 0.02608(14) Uani 1.00 1 d .
Fe(4) Fe 0.62587(3) -0.02708(5) 0.31475(2) 0.02703(14) Uani 1.00 1 d .
S(1) S 0.5000 0.04227(12) 0.2500 0.0243(3) Uani 1.00 2 d S
S(2) S 0.62878(7) 0.32959(9) 0.31202(4) 0.0295(2) Uani 1.00 1 d .
S(3) S 0.61897(6) 0.06009(9) 0.39640(4) 0.0299(2) Uani 1.00 1 d .
S(4) S 0.75560(6) 0.05520(9) 0.29170(4) 0.0319(2) Uani 1.00 1 d .
S(5) S 0.59688(7) -0.24090(9) 0.30119(4) 0.0343(2) Uani 1.00 1 d .
Si(1) Si 0.93074(8) 0.18559(11) 0.40447(5) 0.0399(3) Uani 1.00 1 d .
Si(2) Si 0.79592(8) 0.28618(12) 0.47470(5) 0.0403(3) Uani 1.00 1 d .
Si(3) Si 0.35377(8) 0.36116(11) 0.34244(5) 0.0393(3) Uani 1.00 1 d .
Si(4) Si 0.34955(7) 0.08275(11) 0.36976(4) 0.0339(3) Uani 1.00 1 d .
N(1) N 0.8235(2) 0.2356(2) 0.41376(12) 0.0309(8) Uani 1.00 1 d .
N(2) N 0.39172(19) 0.2060(2) 0.33238(11) 0.0268(7) Uani 1.00 1 d .
N(3) N 0.7640(2) -0.3323(3) 0.33631(15) 0.0419(10) Uani 1.00 1 d .
N(4) N 0.6800(2) -0.2899(3) 0.40346(14) 0.0395(9) Uani 1.00 1 d .
C(1) C 1.0260(2) 0.2388(5) 0.4598(2) 0.0687(17) Uani 1.00 1 d .
C(2) C 0.9576(3) 0.2509(4) 0.34005(19) 0.0560(15) Uani 1.00 1 d .
C(3) C 0.9408(3) 0.0099(4) 0.4057(2) 0.0618(16) Uani 1.00 1 d .
C(4) C 0.8767(3) 0.4077(4) 0.51096(19) 0.0615(16) Uani 1.00 1 d .
C(5) C 0.7975(3) 0.1559(4) 0.5244(2) 0.0680(18) Uani 1.00 1 d .
C(6) C 0.6800(3) 0.3602(4) 0.46417(19) 0.0564(15) Uani 1.00 1 d .
C(7) C 0.4281(3) 0.4857(3) 0.32165(19) 0.0512(14) Uani 1.00 1 d .
C(8) C 0.3509(4) 0.3955(5) 0.4154(2) 0.083(2) Uani 1.00 1 d .
C(9) C 0.2349(3) 0.3862(4) 0.3025(2) 0.0602(16) Uani 1.00 1 d .
C(10) C 0.4038(3) 0.0870(4) 0.44380(16) 0.0525(14) Uani 1.00 1 d .
C(11) C 0.2229(2) 0.0964(4) 0.36439(19) 0.0529(14) Uani 1.00 1 d .
C(12) C 0.3710(2) -0.0773(3) 0.34460(16) 0.0410(12) Uani 1.00 1 d .
C(13) C 0.6873(2) -0.2906(3) 0.35104(16) 0.0325(10) Uani 1.00 1 d .
C(14) C 0.7838(3) -0.3084(4) 0.2826(2) 0.0624(17) Uani 1.00 1 d .
C(15) C 0.8233(3) -0.4282(4) 0.3680(2) 0.0678(17) Uani 1.00 1 d .
C(16) C 0.7579(3) -0.2600(4) 0.44672(19) 0.0636(16) Uani 1.00 1 d .
C(17) C 0.5915(2) -0.2832(4) 0.42075(17) 0.0455(13) Uani 1.00 1 d .
C(18) C 1.000000(10) -0.0487(11) 0.250000(10) 0.188(7) Uani 1.00 2 d S
C(19) C 1.0000 -0.1845(8) 0.2500 0.086(3) Uani 1.00 2 d S
C(20) C 1.0388(4) -0.2521(7) 0.2976(2) 0.092(2) Uani 1.00 1 d .
C(21) C 1.0370(4) -0.3793(7) 0.2981(3) 0.096(2) Uani 1.00 1 d .
C(22) C 1.000000(10) -0.4401(10) 0.250000(10) 0.093(4) Uani 1.00 2 d S
H(1) H 1.0487 0.3201 0.4501 0.078 Uiso 1.00 1 c R
H(2) H 1.0754 0.1773 0.4641 0.078 Uiso 1.00 1 c R
H(3) H 1.0036 0.2465 0.4938 0.078 Uiso 1.00 1 c R
H(4) H 0.9362 0.1930 0.3103 0.068 Uiso 1.00 1 c R
H(5) H 1.0234 0.2620 0.3439 0.068 Uiso 1.00 1 c R
H(6) H 0.9274 0.3320 0.3324 0.068 Uiso 1.00 1 c R
H(7) H 0.9628 -0.0183 0.4428 0.072 Uiso 1.00 1 c R
H(8) H 0.9835 -0.0164 0.3827 0.072 Uiso 1.00 1 c R
H(9) H 0.8810 -0.0270 0.3921 0.072 Uiso 1.00 1 c R
H(10) H 0.9266 0.3664 0.5353 0.071 Uiso 1.00 1 c R
H(11) H 0.8440 0.4628 0.5319 0.071 Uiso 1.00 1 c R
H(12) H 0.9012 0.4572 0.4842 0.071 Uiso 1.00 1 c R
H(13) H 0.7373 0.1172 0.5198 0.082 Uiso 1.00 1 c R
H(14) H 0.8141 0.1892 0.5612 0.081 Uiso 1.00 1 c R
H(15) H 0.8423 0.0931 0.5184 0.082 Uiso 1.00 1 c R
H(16) H 0.6854 0.4501 0.4579 0.069 Uiso 1.00 1 c R
H(17) H 0.6530 0.3469 0.4963 0.069 Uiso 1.00 1 c R
H(18) H 0.6412 0.3220 0.4328 0.068 Uiso 1.00 1 c R
H(19) H 0.4755 0.5082 0.3524 0.061 Uiso 1.00 1 c R
H(20) H 0.3915 0.5597 0.3094 0.061 Uiso 1.00 1 c R
H(21) H 0.4564 0.4543 0.2921 0.061 Uiso 1.00 1 c R
H(22) H 0.2915 0.3722 0.4235 0.102 Uiso 1.00 1 c R
H(23) H 0.3612 0.4852 0.4221 0.102 Uiso 1.00 1 c R
H(24) H 0.3986 0.3476 0.4386 0.102 Uiso 1.00 1 c R
H(25) H 0.2385 0.4176 0.2664 0.074 Uiso 1.00 1 c R
H(26) H 0.2030 0.4473 0.3212 0.074 Uiso 1.00 1 c R
H(27) H 0.2017 0.3067 0.2992 0.074 Uiso 1.00 1 c R
H(28) H 0.4588 0.0354 0.4497 0.064 Uiso 1.00 1 c R
H(29) H 0.3609 0.0541 0.4654 0.065 Uiso 1.00 1 c R
H(30) H 0.4198 0.1734 0.4547 0.064 Uiso 1.00 1 c R
H(31) H 0.2098 0.1492 0.3938 0.065 Uiso 1.00 1 c R
H(32) H 0.1964 0.0133 0.3669 0.065 Uiso 1.00 1 c R
H(33) H 0.1966 0.1346 0.3297 0.065 Uiso 1.00 1 c R
H(34) H 0.3198 -0.1025 0.3166 0.050 Uiso 1.00 1 c R
H(35) H 0.3778 -0.1369 0.3746 0.050 Uiso 1.00 1 c R
H(36) H 0.4268 -0.0762 0.3294 0.050 Uiso 1.00 1 c R
H(37) H 0.7591 -0.3766 0.2583 0.078 Uiso 1.00 1 c R
H(38) H 0.8497 -0.3035 0.2846 0.078 Uiso 1.00 1 c R
H(39) H 0.7559 -0.2291 0.2687 0.078 Uiso 1.00 1 c R
H(40) H 0.8688 -0.3862 0.3951 0.081 Uiso 1.00 1 c R
H(41) H 0.8538 -0.4776 0.3439 0.081 Uiso 1.00 1 c R
H(42) H 0.7863 -0.4836 0.3862 0.081 Uiso 1.00 1 c R
H(43) H 0.7914 -0.3367 0.4588 0.073 Uiso 1.00 1 c R
H(44) H 0.7357 -0.2219 0.4772 0.073 Uiso 1.00 1 c R
H(45) H 0.7982 -0.2012 0.4328 0.073 Uiso 1.00 1 c R
H(46) H 0.5751 -0.1954 0.4249 0.055 Uiso 1.00 1 c R
H(47) H 0.5950 -0.3267 0.4553 0.055 Uiso 1.00 1 c R
H(48) H 0.5452 -0.3232 0.3935 0.055 Uiso 1.00 1 c R
H(49) H 0.9444 -0.0181 0.2609 0.236 Uiso 0.50 1 c R
H(50) H 1.0026 -0.0181 0.2136 0.236 Uiso 0.50 1 c R
H(51) H 1.0530 -0.0181 0.2754 0.236 Uiso 0.50 1 c R
H(52) H 1.0672 -0.2069 0.3302 0.114 Uiso 1.00 1 c R
H(53) H 1.0603 -0.4269 0.3310 0.121 Uiso 1.00 1 c R
H(54) H 1.0000 -0.5318 0.2500 0.120 Uiso 1.00 2 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.082 0.070
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Fe(4) Fe(1) S(2) 97.07(2) yes . .
Fe(4) Fe(1) S(3) 52.43(2) yes . .
Fe(4) Fe(1) S(4) 53.11(2) yes . .
Fe(4) Fe(1) N(1) 144.64(9) yes . .
S(2) Fe(1) S(3) 102.31(3) yes . .
S(2) Fe(1) S(4) 101.75(3) yes . .
S(2) Fe(1) N(1) 118.22(9) yes . .
S(3) Fe(1) S(4) 103.37(3) yes . .
S(3) Fe(1) N(1) 112.92(10) yes . .
S(4) Fe(1) N(1) 116.22(9) yes . .
Fe(3) Fe(2) Fe(3) 90.32(2) yes . 2_655
Fe(3) Fe(2) Fe(4) 59.167(19) yes . .
Fe(3) Fe(2) S(1) 55.041(18) yes . .
Fe(3) Fe(2) S(2) 53.69(2) yes . .
Fe(3) Fe(2) S(3) 100.58(3) yes . .
Fe(3) Fe(2) N(2) 136.42(7) yes . .
Fe(3) Fe(2) Fe(4) 107.52(2) yes 2_655 .
Fe(3) Fe(2) S(1) 53.754(18) yes 2_655 .
Fe(3) Fe(2) S(2) 112.31(3) yes 2_655 .
Fe(3) Fe(2) S(3) 144.22(3) yes 2_655 .
Fe(3) Fe(2) N(2) 47.44(7) yes 2_655 .
Fe(4) Fe(2) S(1) 55.20(2) yes . .
Fe(4) Fe(2) S(2) 99.10(3) yes . .
Fe(4) Fe(2) S(3) 53.58(2) yes . .
Fe(4) Fe(2) N(2) 134.02(8) yes . .
S(1) Fe(2) S(2) 106.65(3) yes . .
S(1) Fe(2) S(3) 106.02(3) yes . .
S(1) Fe(2) N(2) 95.84(7) yes . .
S(2) Fe(2) S(3) 101.39(3) yes . .
S(2) Fe(2) N(2) 124.95(8) yes . .
S(3) Fe(2) N(2) 119.85(8) yes . .
Fe(2) Fe(3) Fe(2) 89.620(19) yes . 2_655
Fe(2) Fe(3) Fe(4) 59.444(19) yes . .
Fe(2) Fe(3) S(1) 55.923(19) yes . .
Fe(2) Fe(3) S(2) 54.10(3) yes . .
Fe(2) Fe(3) S(4) 101.67(3) yes . .
Fe(2) Fe(3) N(2) 135.14(8) yes . 2_655
Fe(2) Fe(3) Fe(4) 109.28(2) yes 2_655 .
Fe(2) Fe(3) S(1) 54.594(19) yes 2_655 .
Fe(2) Fe(3) S(2) 110.06(3) yes 2_655 .
Fe(2) Fe(3) S(4) 146.90(3) yes 2_655 .
Fe(2) Fe(3) N(2) 47.47(8) yes 2_655 2_655
Fe(4) Fe(3) S(1) 55.55(2) yes . .
Fe(4) Fe(3) S(2) 99.63(3) yes . .
Fe(4) Fe(3) S(4) 54.50(2) yes . .
Fe(4) Fe(3) N(2) 137.25(8) yes . 2_655
S(1) Fe(3) S(2) 107.88(3) yes . .
S(1) Fe(3) S(4) 106.94(3) yes . .
S(1) Fe(3) N(2) 96.63(8) yes . 2_655
S(2) Fe(3) S(4) 101.61(3) yes . .
S(2) Fe(3) N(2) 121.09(8) yes . 2_655
S(4) Fe(3) N(2) 121.35(8) yes . 2_655
Fe(1) Fe(4) Fe(2) 63.322(18) yes . .
Fe(1) Fe(4) Fe(3) 63.097(18) yes . .
Fe(1) Fe(4) S(1) 108.62(3) yes . .
Fe(1) Fe(4) S(3) 53.55(2) yes . .
Fe(1) Fe(4) S(4) 53.28(2) yes . .
Fe(1) Fe(4) S(5) 155.51(3) yes . .
Fe(2) Fe(4) Fe(3) 61.388(19) yes . .
Fe(2) Fe(4) S(1) 56.91(2) yes . .
Fe(2) Fe(4) S(3) 55.33(2) yes . .
Fe(2) Fe(4) S(4) 103.45(3) yes . .
Fe(2) Fe(4) S(5) 135.98(3) yes . .
Fe(3) Fe(4) S(1) 56.36(2) yes . .
Fe(3) Fe(4) S(3) 103.74(3) yes . .
Fe(3) Fe(4) S(4) 54.77(2) yes . .
Fe(3) Fe(4) S(5) 135.08(3) yes . .
S(1) Fe(4) S(3) 109.30(3) yes . .
S(1) Fe(4) S(4) 107.95(3) yes . .
S(1) Fe(4) S(5) 95.85(4) yes . .
S(3) Fe(4) S(4) 104.62(3) yes . .
S(3) Fe(4) S(5) 119.56(4) yes . .
S(4) Fe(4) S(5) 118.60(4) yes . .
Fe(2) S(1) Fe(2) 107.75(5) yes . 2_655
Fe(2) S(1) Fe(3) 69.04(2) yes . .
Fe(2) S(1) Fe(3) 71.65(2) yes . 2_655
Fe(2) S(1) Fe(4) 67.894(17) yes . .
Fe(2) S(1) Fe(4) 138.11(2) yes . 2_655
Fe(2) S(1) Fe(3) 71.65(2) yes 2_655 .
Fe(2) S(1) Fe(3) 69.04(2) yes 2_655 2_655
Fe(2) S(1) Fe(4) 138.11(2) yes 2_655 .
Fe(2) S(1) Fe(4) 67.894(17) yes 2_655 2_655
Fe(3) S(1) Fe(3) 110.44(5) yes . 2_655
Fe(3) S(1) Fe(4) 68.091(17) yes . .
Fe(3) S(1) Fe(4) 136.83(2) yes . 2_655
Fe(3) S(1) Fe(4) 136.83(2) yes 2_655 .
Fe(3) S(1) Fe(4) 68.091(17) yes 2_655 2_655
Fe(4) S(1) Fe(4) 143.61(6) yes . 2_655
Fe(1) S(2) Fe(2) 76.18(3) yes . .
Fe(1) S(2) Fe(3) 76.00(3) yes . .
Fe(2) S(2) Fe(3) 72.21(3) yes . .
Fe(1) S(3) Fe(2) 76.01(3) yes . .
Fe(1) S(3) Fe(4) 74.03(3) yes . .
Fe(2) S(3) Fe(4) 71.09(3) yes . .
Fe(1) S(4) Fe(3) 76.00(3) yes . .
Fe(1) S(4) Fe(4) 73.62(3) yes . .
Fe(3) S(4) Fe(4) 70.72(3) yes . .
Fe(4) S(5) C(13) 95.34(12) yes . .
N(1) Si(1) C(1) 113.40(19) yes . .
N(1) Si(1) C(2) 110.52(17) yes . .
N(1) Si(1) C(3) 112.03(19) yes . .
C(1) Si(1) C(2) 105.8(2) yes . .
C(1) Si(1) C(3) 103.9(2) yes . .
C(2) Si(1) C(3) 110.8(2) yes . .
N(1) Si(2) C(4) 113.75(19) yes . .
N(1) Si(2) C(5) 112.5(2) yes . .
N(1) Si(2) C(6) 111.56(18) yes . .
C(4) Si(2) C(5) 105.0(2) yes . .
C(4) Si(2) C(6) 105.8(2) yes . .
C(5) Si(2) C(6) 107.7(2) yes . .
N(2) Si(3) C(7) 113.50(18) yes . .
N(2) Si(3) C(8) 112.63(19) yes . .
N(2) Si(3) C(9) 110.36(17) yes . .
C(7) Si(3) C(8) 104.9(2) yes . .
C(7) Si(3) C(9) 107.5(2) yes . .
C(8) Si(3) C(9) 107.6(2) yes . .
N(2) Si(4) C(10) 111.68(17) yes . .
N(2) Si(4) C(11) 110.60(18) yes . .
N(2) Si(4) C(12) 113.11(17) yes . .
C(10) Si(4) C(11) 108.2(2) yes . .
C(10) Si(4) C(12) 106.64(19) yes . .
C(11) Si(4) C(12) 106.3(2) yes . .
Fe(1) N(1) Si(1) 116.03(16) yes . .
Fe(1) N(1) Si(2) 115.06(16) yes . .
Si(1) N(1) Si(2) 125.71(16) yes . .
Fe(2) N(2) Fe(3) 85.08(11) yes . 2_655
Fe(2) N(2) Si(3) 119.29(15) yes . .
Fe(2) N(2) Si(4) 110.46(14) yes . .
Fe(3) N(2) Si(3) 108.29(13) yes 2_655 .
Fe(3) N(2) Si(4) 112.26(14) yes 2_655 .
Si(3) N(2) Si(4) 116.96(17) yes . .
C(13) N(3) C(14) 121.8(3) yes . .
C(13) N(3) C(15) 122.3(3) yes . .
C(14) N(3) C(15) 114.5(3) yes . .
C(13) N(4) C(16) 122.0(3) yes . .
C(13) N(4) C(17) 122.1(3) yes . .
C(16) N(4) C(17) 113.8(3) yes . .
S(5) C(13) N(3) 119.3(3) yes . .
S(5) C(13) N(4) 120.7(3) yes . .
N(3) C(13) N(4) 120.0(3) yes . .
C(18) C(19) C(20) 120.4(4) yes . .
C(18) C(19) C(20) 120.4(4) yes . 2_755
C(20) C(19) C(20) 119.2(7) yes . 2_755
C(19) C(20) C(21) 120.6(6) yes . .
C(20) C(21) C(22) 117.5(7) yes . .
C(21) C(22) C(21) 124.5(9) yes . 2_755
Si(1) C(1) H(1) 109.4 no . .
Si(1) C(1) H(2) 109.4 no . .
Si(1) C(1) H(3) 109.6 no . .
H(1) C(1) H(2) 109.5 no . .
H(1) C(1) H(3) 109.5 no . .
H(2) C(1) H(3) 109.5 no . .
Si(1) C(2) H(4) 109.6 no . .
Si(1) C(2) H(5) 109.3 no . .
Si(1) C(2) H(6) 109.5 no . .
H(4) C(2) H(5) 109.5 no . .
H(4) C(2) H(6) 109.5 no . .
H(5) C(2) H(6) 109.5 no . .
Si(1) C(3) H(7) 109.5 no . .
Si(1) C(3) H(8) 109.6 no . .
Si(1) C(3) H(9) 109.3 no . .
H(7) C(3) H(8) 109.5 no . .
H(7) C(3) H(9) 109.5 no . .
H(8) C(3) H(9) 109.5 no . .
Si(2) C(4) H(10) 109.8 no . .
Si(2) C(4) H(11) 109.5 no . .
Si(2) C(4) H(12) 109.1 no . .
H(10) C(4) H(11) 109.5 no . .
H(10) C(4) H(12) 109.5 no . .
H(11) C(4) H(12) 109.5 no . .
Si(2) C(5) H(13) 109.7 no . .
Si(2) C(5) H(14) 109.5 no . .
Si(2) C(5) H(15) 109.3 no . .
H(13) C(5) H(14) 109.5 no . .
H(13) C(5) H(15) 109.5 no . .
H(14) C(5) H(15) 109.5 no . .
Si(2) C(6) H(16) 109.4 no . .
Si(2) C(6) H(17) 109.5 no . .
Si(2) C(6) H(18) 109.5 no . .
H(16) C(6) H(17) 109.5 no . .
H(16) C(6) H(18) 109.5 no . .
H(17) C(6) H(18) 109.5 no . .
Si(3) C(7) H(19) 109.6 no . .
Si(3) C(7) H(20) 109.5 no . .
Si(3) C(7) H(21) 109.4 no . .
H(19) C(7) H(20) 109.5 no . .
H(19) C(7) H(21) 109.5 no . .
H(20) C(7) H(21) 109.5 no . .
Si(3) C(8) H(22) 109.8 no . .
Si(3) C(8) H(23) 109.1 no . .
Si(3) C(8) H(24) 109.6 no . .
H(22) C(8) H(23) 109.5 no . .
H(22) C(8) H(24) 109.5 no . .
H(23) C(8) H(24) 109.5 no . .
Si(3) C(9) H(25) 109.5 no . .
Si(3) C(9) H(26) 109.3 no . .
Si(3) C(9) H(27) 109.6 no . .
H(25) C(9) H(26) 109.5 no . .
H(25) C(9) H(27) 109.5 no . .
H(26) C(9) H(27) 109.5 no . .
Si(4) C(10) H(28) 109.4 no . .
Si(4) C(10) H(29) 109.3 no . .
Si(4) C(10) H(30) 109.7 no . .
H(28) C(10) H(29) 109.5 no . .
H(28) C(10) H(30) 109.5 no . .
H(29) C(10) H(30) 109.5 no . .
Si(4) C(11) H(31) 109.2 no . .
Si(4) C(11) H(32) 109.9 no . .
Si(4) C(11) H(33) 109.3 no . .
H(31) C(11) H(32) 109.5 no . .
H(31) C(11) H(33) 109.5 no . .
H(32) C(11) H(33) 109.5 no . .
Si(4) C(12) H(34) 109.5 no . .
Si(4) C(12) H(35) 109.4 no . .
Si(4) C(12) H(36) 109.5 no . .
H(34) C(12) H(35) 109.5 no . .
H(34) C(12) H(36) 109.5 no . .
H(35) C(12) H(36) 109.5 no . .
N(3) C(14) H(37) 109.3 no . .
N(3) C(14) H(38) 109.6 no . .
N(3) C(14) H(39) 109.5 no . .
H(37) C(14) H(38) 109.5 no . .
H(37) C(14) H(39) 109.5 no . .
H(38) C(14) H(39) 109.5 no . .
N(3) C(15) H(40) 109.2 no . .
N(3) C(15) H(41) 109.8 no . .
N(3) C(15) H(42) 109.5 no . .
H(40) C(15) H(41) 109.5 no . .
H(40) C(15) H(42) 109.5 no . .
H(41) C(15) H(42) 109.5 no . .
N(4) C(16) H(43) 109.8 no . .
N(4) C(16) H(44) 109.4 no . .
N(4) C(16) H(45) 109.3 no . .
H(43) C(16) H(44) 109.5 no . .
H(43) C(16) H(45) 109.5 no . .
H(44) C(16) H(45) 109.5 no . .
N(4) C(17) H(46) 109.5 no . .
N(4) C(17) H(47) 109.6 no . .
N(4) C(17) H(48) 109.3 no . .
H(46) C(17) H(47) 109.5 no . .
H(46) C(17) H(48) 109.5 no . .
H(47) C(17) H(48) 109.5 no . .
C(19) C(18) H(49) 109.5 no . .
C(19) C(18) H(49) 109.5 no . 2_755
C(19) C(18) H(50) 109.5 no . .
C(19) C(18) H(50) 109.5 no . 2_755
C(19) C(18) H(51) 109.5 no . .
C(19) C(18) H(51) 109.5 no . 2_755
H(49) C(18) H(49) 141.1 no . 2_755
H(49) C(18) H(50) 109.5 no . .
H(49) C(18) H(50) 56.2 no . 2_755
H(49) C(18) H(51) 109.5 no . .
H(49) C(18) H(51) 56.3 no . 2_755
H(49) C(18) H(50) 56.2 no 2_755 .
H(49) C(18) H(50) 109.5 no 2_755 2_755
H(49) C(18) H(51) 56.3 no 2_755 .
H(49) C(18) H(51) 109.5 no 2_755 2_755
H(50) C(18) H(50) 141.1 no . 2_755
H(50) C(18) H(51) 109.5 no . .
H(50) C(18) H(51) 56.3 no . 2_755
H(50) C(18) H(51) 56.3 no 2_755 .
H(50) C(18) H(51) 109.5 no 2_755 2_755
H(51) C(18) H(51) 141.1 no . 2_755
C(19) C(20) H(52) 120.1 no . .
C(21) C(20) H(52) 119.3 no . .
C(20) C(21) H(53) 121.6 no . .
C(22) C(21) H(53) 121.0 no . .
C(21) C(22) H(54) 117.7 no . .
C(21) C(22) H(54) 117.7 no 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Fe(1) Fe(4) 2.7346(6) yes .
Fe(1) S(2) 2.2849(10) yes .
Fe(1) S(3) 2.2880(11) yes .
Fe(1) S(4) 2.2847(11) yes .
Fe(1) N(1) 1.921(2) yes .
Fe(2) Fe(3) 2.7021(7) yes .
Fe(2) Fe(3) 2.7910(5) yes 2_655
Fe(2) Fe(4) 2.6505(7) yes .
Fe(2) S(1) 2.3967(9) yes .
Fe(2) S(2) 2.2987(11) yes .
Fe(2) S(3) 2.3041(10) yes .
Fe(2) N(2) 2.064(2) yes .
Fe(3) Fe(4) 2.6429(7) yes .
Fe(3) S(1) 2.3715(8) yes .
Fe(3) S(2) 2.2869(11) yes .
Fe(3) S(4) 2.2871(9) yes .
Fe(3) N(2) 2.064(2) yes 2_655
Fe(4) S(1) 2.3492(5) yes .
Fe(4) S(3) 2.2544(11) yes .
Fe(4) S(4) 2.2796(10) yes .
Fe(4) S(5) 2.3151(10) yes .
S(5) C(13) 1.734(3) yes .
Si(1) N(1) 1.732(3) yes .
Si(1) C(1) 1.870(4) yes .
Si(1) C(2) 1.858(5) yes .
Si(1) C(3) 1.864(4) yes .
Si(2) N(1) 1.729(3) yes .
Si(2) C(4) 1.872(4) yes .
Si(2) C(5) 1.850(5) yes .
Si(2) C(6) 1.863(4) yes .
Si(3) N(2) 1.767(3) yes .
Si(3) C(7) 1.852(4) yes .
Si(3) C(8) 1.865(5) yes .
Si(3) C(9) 1.878(4) yes .
Si(4) N(2) 1.782(3) yes .
Si(4) C(10) 1.874(3) yes .
Si(4) C(11) 1.864(4) yes .
Si(4) C(12) 1.853(4) yes .
N(3) C(13) 1.333(5) yes .
N(3) C(14) 1.446(6) yes .
N(3) C(15) 1.474(5) yes .
N(4) C(13) 1.331(5) yes .
N(4) C(16) 1.462(5) yes .
N(4) C(17) 1.457(5) yes .
C(18) C(19) 1.436(14) yes .
C(19) C(20) 1.414(8) yes .
C(19) C(20) 1.414(8) yes 2_755
C(20) C(21) 1.345(10) yes .
C(21) C(22) 1.383(8) yes .
C(1) H(1) 0.970 no .
C(1) H(2) 0.970 no .
C(1) H(3) 0.970 no .
C(2) H(4) 0.970 no .
C(2) H(5) 0.970 no .
C(2) H(6) 0.970 no .
C(3) H(7) 0.970 no .
C(3) H(8) 0.970 no .
C(3) H(9) 0.970 no .
C(4) H(10) 0.970 no .
C(4) H(11) 0.970 no .
C(4) H(12) 0.970 no .
C(5) H(13) 0.970 no .
C(5) H(14) 0.970 no .
C(5) H(15) 0.970 no .
C(6) H(16) 0.970 no .
C(6) H(17) 0.970 no .
C(6) H(18) 0.970 no .
C(7) H(19) 0.970 no .
C(7) H(20) 0.970 no .
C(7) H(21) 0.970 no .
C(8) H(22) 0.970 no .
C(8) H(23) 0.970 no .
C(8) H(24) 0.970 no .
C(9) H(25) 0.970 no .
C(9) H(26) 0.970 no .
C(9) H(27) 0.970 no .
C(10) H(28) 0.970 no .
C(10) H(29) 0.970 no .
C(10) H(30) 0.970 no .
C(11) H(31) 0.970 no .
C(11) H(32) 0.970 no .
C(11) H(33) 0.970 no .
C(12) H(34) 0.970 no .
C(12) H(35) 0.970 no .
C(12) H(36) 0.970 no .
C(14) H(37) 0.970 no .
C(14) H(38) 0.970 no .
C(14) H(39) 0.970 no .
C(15) H(40) 0.970 no .
C(15) H(41) 0.970 no .
C(15) H(42) 0.970 no .
C(16) H(43) 0.970 no .
C(16) H(44) 0.970 no .
C(16) H(45) 0.970 no .
C(17) H(46) 0.970 no .
C(17) H(47) 0.970 no .
C(17) H(48) 0.970 no .
C(18) H(49) 0.970 no .
C(18) H(49) 0.970 no 2_755
C(18) H(50) 0.970 no .
C(18) H(50) 0.970 no 2_755
C(18) H(51) 0.970 no .
C(18) H(51) 0.970 no 2_755
C(20) H(52) 0.970 no .
C(21) H(53) 0.970 no .
C(22) H(54) 0.969 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
S(2) H(42) 3.345 1_565
S(4) H(49) 3.134 .
S(5) H(19) 3.572 1_545
S(5) H(20) 3.502 2_645
Si(2) H(42) 3.272 1_565
N(1) H(41) 3.567 1_565
N(1) H(42) 3.075 1_565
N(4) H(16) 3.062 1_545
C(1) H(7) 3.350 3_756
C(1) H(12) 3.590 3_766
C(1) H(31) 3.561 1_655
C(1) H(43) 3.240 3_756
C(1) H(44) 3.597 3_756
C(1) H(45) 3.399 3_756
C(2) H(41) 3.268 1_565
C(2) H(49) 3.448 .
C(2) H(50) 3.245 2_755
C(2) H(54) 3.352 1_565
C(3) H(15) 3.589 3_756
C(3) H(50) 3.250 2_755
C(4) H(1) 3.171 3_766
C(4) H(12) 3.572 3_766
C(4) H(42) 3.356 1_565
C(4) H(43) 3.161 1_565
C(5) H(29) 3.277 3_656
C(5) H(32) 3.236 3_656
C(6) H(23) 3.424 3_666
C(6) H(42) 3.182 1_565
C(6) H(47) 3.536 1_565
C(7) H(37) 3.430 2_665
C(7) H(48) 3.026 1_565
C(8) H(17) 3.509 3_666
C(8) H(47) 3.256 3_656
C(9) H(37) 2.940 2_665
C(9) H(53) 3.435 1_465
C(9) H(54) 3.594 1_465
C(10) H(13) 3.251 3_656
C(10) H(28) 3.300 3_656
C(10) H(44) 3.420 3_656
C(10) H(46) 3.430 3_656
C(10) H(47) 3.568 3_656
C(11) H(5) 3.394 1_455
C(11) H(51) 3.268 1_455
C(14) H(20) 3.431 2_645
C(14) H(25) 3.138 2_645
C(15) H(6) 3.180 1_545
C(15) H(12) 3.157 1_545
C(15) H(16) 3.542 1_545
C(16) H(1) 3.540 3_756
C(16) H(2) 3.131 3_756
C(16) H(3) 3.578 3_756
C(16) H(16) 3.277 1_545
C(17) H(16) 3.206 1_545
C(17) H(19) 3.106 1_545
C(17) H(24) 3.548 3_656
C(17) H(30) 3.348 3_656
C(18) H(4) 3.196 .
C(18) H(4) 3.196 2_755
C(18) H(8) 3.380 .
C(18) H(8) 3.380 2_755
C(19) H(38) 2.829 .
C(19) H(38) 2.829 2_755
C(20) H(8) 3.469 .
C(20) H(38) 2.816 .
C(20) H(38) 2.911 2_755
C(21) H(26) 3.039 1_645
C(21) H(37) 3.562 2_755
C(21) H(38) 2.851 .
C(21) H(38) 2.999 2_755
C(21) H(41) 3.303 .
C(22) H(6) 3.465 1_545
C(22) H(6) 3.465 2_745
C(22) H(26) 3.416 1_645
C(22) H(26) 3.416 2_645
C(22) H(38) 2.917 .
C(22) H(38) 2.917 2_755
C(22) H(41) 3.494 .
C(22) H(41) 3.494 2_755
H(1) C(4) 3.171 3_766
H(1) C(16) 3.540 3_756
H(1) H(10) 3.348 3_766
H(1) H(11) 2.782 3_766
H(1) H(12) 2.885 3_766
H(1) H(31) 3.491 1_655
H(1) H(43) 2.971 3_756
H(1) H(44) 3.529 3_756
H(1) H(45) 3.580 3_756
H(2) C(16) 3.131 3_756
H(2) H(7) 3.005 3_756
H(2) H(15) 3.109 3_756
H(2) H(31) 2.901 1_655
H(2) H(43) 3.008 3_756
H(2) H(44) 2.951 3_756
H(2) H(45) 2.900 3_756
H(3) C(16) 3.578 3_756
H(3) H(7) 2.878 3_756
H(3) H(12) 3.439 3_766
H(3) H(40) 3.392 3_756
H(3) H(43) 3.198 3_756
H(3) H(45) 3.200 3_756
H(4) C(18) 3.196 .
H(4) H(49) 2.564 .
H(4) H(49) 3.525 2_755
H(4) H(50) 3.555 .
H(4) H(50) 2.523 2_755
H(4) H(51) 3.049 .
H(4) H(51) 3.116 2_755
H(4) H(54) 3.485 1_565
H(5) C(11) 3.394 1_655
H(5) H(26) 3.437 1_655
H(5) H(27) 3.089 1_655
H(5) H(31) 3.058 1_655
H(5) H(33) 2.979 1_655
H(5) H(50) 3.284 2_755
H(5) H(51) 3.487 .
H(5) H(53) 3.361 1_565
H(5) H(54) 3.172 1_565
H(6) C(15) 3.180 1_565
H(6) C(22) 3.465 1_565
H(6) H(40) 3.547 1_565
H(6) H(41) 2.333 1_565
H(6) H(42) 3.319 1_565
H(6) H(53) 3.227 1_565
H(6) H(54) 2.876 1_565
H(7) C(1) 3.350 3_756
H(7) H(2) 3.005 3_756
H(7) H(3) 2.878 3_756
H(7) H(7) 2.890 3_756
H(7) H(15) 2.982 3_756
H(8) C(18) 3.380 .
H(8) C(20) 3.469 .
H(8) H(14) 3.572 3_756
H(8) H(15) 3.327 3_756
H(8) H(32) 3.268 1_655
H(8) H(49) 2.985 .
H(8) H(50) 2.448 2_755
H(8) H(51) 3.038 .
H(8) H(52) 2.813 .
H(9) H(49) 3.568 .
H(9) H(50) 3.409 2_755
H(10) H(1) 3.348 3_766
H(10) H(12) 3.270 3_766
H(10) H(40) 3.213 3_756
H(10) H(53) 3.365 3_756
H(11) H(1) 2.782 3_766
H(11) H(22) 3.023 3_666
H(11) H(23) 3.487 3_666
H(11) H(43) 2.812 1_565
H(11) H(53) 3.472 3_756
H(12) C(1) 3.590 3_766
H(12) C(4) 3.572 3_766
H(12) C(15) 3.157 1_565
H(12) H(1) 2.885 3_766
H(12) H(3) 3.439 3_766
H(12) H(10) 3.270 3_766
H(12) H(12) 3.028 3_766
H(12) H(40) 2.742 1_565
H(12) H(41) 3.508 1_565
H(12) H(42) 2.782 1_565
H(12) H(43) 2.724 1_565
H(13) C(10) 3.251 3_656
H(13) H(28) 3.529 3_656
H(13) H(29) 2.396 3_656
H(13) H(31) 3.545 3_656
H(13) H(32) 3.137 3_656
H(13) H(35) 3.398 3_656
H(14) H(8) 3.572 3_756
H(14) H(32) 2.816 3_656
H(14) H(35) 3.556 3_656
H(14) H(52) 2.952 3_756
H(15) C(3) 3.589 3_756
H(15) H(2) 3.109 3_756
H(15) H(7) 2.982 3_756
H(15) H(8) 3.327 3_756
H(15) H(29) 3.481 3_656
H(15) H(31) 3.547 3_656
H(15) H(32) 3.223 3_656
H(16) N(4) 3.062 1_565
H(16) C(15) 3.542 1_565
H(16) C(16) 3.277 1_565
H(16) C(17) 3.206 1_565
H(16) H(22) 3.465 3_666
H(16) H(23) 3.264 3_666
H(16) H(42) 2.629 1_565
H(16) H(43) 2.746 1_565
H(16) H(44) 3.562 1_565
H(16) H(47) 2.710 1_565
H(16) H(48) 3.380 1_565
H(17) C(8) 3.509 3_666
H(17) H(22) 3.590 3_666
H(17) H(23) 2.737 3_666
H(18) H(42) 3.336 1_565
H(19) S(5) 3.572 1_565
H(19) C(17) 3.106 1_565
H(19) H(47) 3.332 1_565
H(19) H(48) 2.215 1_565
H(20) S(5) 3.502 2_665
H(20) C(14) 3.431 2_665
H(20) H(37) 2.627 2_665
H(20) H(39) 3.463 2_665
H(20) H(48) 3.059 1_565
H(21) H(48) 3.525 1_565
H(22) H(11) 3.023 3_666
H(22) H(16) 3.465 3_666
H(22) H(17) 3.590 3_666
H(22) H(43) 3.405 3_656
H(22) H(44) 3.031 3_656
H(22) H(47) 3.211 3_656
H(23) C(6) 3.424 3_666
H(23) H(11) 3.487 3_666
H(23) H(16) 3.264 3_666
H(23) H(17) 2.737 3_666
H(23) H(47) 3.440 3_656
H(23) H(48) 3.575 1_565
H(24) C(17) 3.548 3_656
H(24) H(44) 3.417 3_656
H(24) H(47) 2.637 3_656
H(25) C(14) 3.138 2_665
H(25) H(37) 2.263 2_665
H(25) H(38) 3.378 2_665
H(25) H(41) 3.045 2_665
H(25) H(54) 3.525 1_465
H(26) C(21) 3.039 1_465
H(26) C(22) 3.416 1_465
H(26) H(5) 3.437 1_455
H(26) H(37) 2.850 2_665
H(26) H(53) 2.550 1_465
H(26) H(54) 3.209 1_465
H(27) H(5) 3.089 1_455
H(27) H(54) 3.467 1_465
H(28) C(10) 3.300 3_656
H(28) H(13) 3.529 3_656
H(28) H(28) 2.687 3_656
H(28) H(29) 3.232 3_656
H(28) H(30) 3.496 3_656
H(29) C(5) 3.277 3_656
H(29) H(13) 2.396 3_656
H(29) H(15) 3.481 3_656
H(29) H(28) 3.232 3_656
H(29) H(44) 2.830 3_656
H(29) H(46) 3.110 3_656
H(29) H(47) 3.488 3_656
H(30) C(17) 3.348 3_656
H(30) H(28) 3.496 3_656
H(30) H(44) 3.147 3_656
H(30) H(46) 2.999 3_656
H(30) H(47) 2.808 3_656
H(31) C(1) 3.561 1_455
H(31) H(1) 3.491 1_455
H(31) H(2) 2.901 1_455
H(31) H(5) 3.058 1_455
H(31) H(13) 3.545 3_656
H(31) H(15) 3.547 3_656
H(31) H(44) 3.260 3_656
H(32) C(5) 3.236 3_656
H(32) H(8) 3.268 1_455
H(32) H(13) 3.137 3_656
H(32) H(14) 2.816 3_656
H(32) H(15) 3.223 3_656
H(32) H(49) 3.489 2_655
H(32) H(50) 3.266 2_655
H(32) H(51) 2.836 1_455
H(32) H(52) 3.048 1_455
H(33) H(5) 2.979 1_455
H(33) H(49) 3.216 2_655
H(33) H(50) 3.366 2_655
H(33) H(51) 2.813 1_455
H(35) H(13) 3.398 3_656
H(35) H(14) 3.556 3_656
H(37) C(7) 3.430 2_645
H(37) C(9) 2.940 2_645
H(37) C(21) 3.562 2_755
H(37) H(20) 2.627 2_645
H(37) H(25) 2.263 2_645
H(37) H(26) 2.850 2_645
H(38) C(19) 2.829 .
H(38) C(20) 2.816 .
H(38) C(20) 2.911 2_755
H(38) C(21) 2.851 .
H(38) C(21) 2.999 2_755
H(38) C(22) 2.917 .
H(38) H(25) 3.378 2_645
H(38) H(49) 3.426 .
H(38) H(52) 3.374 .
H(38) H(52) 3.472 2_755
H(38) H(53) 3.386 .
H(38) H(54) 3.500 .
H(39) H(20) 3.463 2_645
H(40) H(3) 3.392 3_756
H(40) H(6) 3.547 1_545
H(40) H(10) 3.213 3_756
H(40) H(12) 2.742 1_545
H(40) H(53) 3.532 .
H(41) N(1) 3.567 1_545
H(41) C(2) 3.268 1_545
H(41) C(21) 3.303 .
H(41) C(22) 3.494 .
H(41) H(6) 2.333 1_545
H(41) H(12) 3.508 1_545
H(41) H(25) 3.045 2_645
H(41) H(53) 3.183 .
H(41) H(54) 3.519 .
H(42) S(2) 3.345 1_545
H(42) Si(2) 3.272 1_545
H(42) N(1) 3.075 1_545
H(42) C(4) 3.356 1_545
H(42) C(6) 3.182 1_545
H(42) H(6) 3.319 1_545
H(42) H(12) 2.782 1_545
H(42) H(16) 2.629 1_545
H(42) H(18) 3.336 1_545
H(43) C(1) 3.240 3_756
H(43) C(4) 3.161 1_545
H(43) H(1) 2.971 3_756
H(43) H(2) 3.008 3_756
H(43) H(3) 3.198 3_756
H(43) H(11) 2.812 1_545
H(43) H(12) 2.724 1_545
H(43) H(16) 2.746 1_545
H(43) H(22) 3.405 3_656
H(44) C(1) 3.597 3_756
H(44) C(10) 3.420 3_656
H(44) H(1) 3.529 3_756
H(44) H(2) 2.951 3_756
H(44) H(16) 3.562 1_545
H(44) H(22) 3.031 3_656
H(44) H(24) 3.417 3_656
H(44) H(29) 2.830 3_656
H(44) H(30) 3.147 3_656
H(44) H(31) 3.260 3_656
H(45) C(1) 3.399 3_756
H(45) H(1) 3.580 3_756
H(45) H(2) 2.900 3_756
H(45) H(3) 3.200 3_756
H(46) C(10) 3.430 3_656
H(46) H(29) 3.110 3_656
H(46) H(30) 2.999 3_656
H(47) C(6) 3.536 1_545
H(47) C(8) 3.256 3_656
H(47) C(10) 3.568 3_656
H(47) H(16) 2.710 1_545
H(47) H(19) 3.332 1_545
H(47) H(22) 3.211 3_656
H(47) H(23) 3.440 3_656
H(47) H(24) 2.637 3_656
H(47) H(29) 3.488 3_656
H(47) H(30) 2.808 3_656
H(48) C(7) 3.026 1_545
H(48) H(16) 3.380 1_545
H(48) H(19) 2.215 1_545
H(48) H(20) 3.059 1_545
H(48) H(21) 3.525 1_545
H(48) H(23) 3.575 1_545
H(49) S(4) 3.134 .
H(49) C(2) 3.448 .
H(49) H(4) 2.564 .
H(49) H(4) 3.525 2_755
H(49) H(8) 2.985 .
H(49) H(9) 3.568 .
H(49) H(32) 3.489 2_655
H(49) H(33) 3.216 2_655
H(49) H(38) 3.426 .
H(50) C(2) 3.245 2_755
H(50) C(3) 3.250 2_755
H(50) H(4) 3.555 .
H(50) H(4) 2.523 2_755
H(50) H(5) 3.284 2_755
H(50) H(8) 2.448 2_755
H(50) H(9) 3.409 2_755
H(50) H(32) 3.266 2_655
H(50) H(33) 3.366 2_655
H(51) C(11) 3.268 1_655
H(51) H(4) 3.049 .
H(51) H(4) 3.116 2_755
H(51) H(5) 3.487 .
H(51) H(8) 3.038 .
H(51) H(32) 2.836 1_655
H(51) H(33) 2.813 1_655
H(52) H(8) 2.813 .
H(52) H(14) 2.952 3_756
H(52) H(32) 3.048 1_655
H(52) H(38) 3.374 .
H(52) H(38) 3.472 2_755
H(53) C(9) 3.435 1_645
H(53) H(5) 3.361 1_545
H(53) H(6) 3.227 1_545
H(53) H(10) 3.365 3_756
H(53) H(11) 3.472 3_756
H(53) H(26) 2.550 1_645
H(53) H(38) 3.386 .
H(53) H(40) 3.532 .
H(53) H(41) 3.183 .
H(54) C(2) 3.352 1_545
H(54) C(2) 3.352 2_745
H(54) C(9) 3.594 1_645
H(54) C(9) 3.594 2_645
H(54) H(4) 3.485 1_545
H(54) H(4) 3.485 2_745
H(54) H(5) 3.172 1_545
H(54) H(5) 3.172 2_745
H(54) H(6) 2.876 1_545
H(54) H(6) 2.876 2_745
H(54) H(25) 3.525 1_645
H(54) H(25) 3.525 2_645
H(54) H(26) 3.209 1_645
H(54) H(26) 3.209 2_645
H(54) H(27) 3.467 1_645
H(54) H(27) 3.467 2_645
H(54) H(38) 3.500 .
H(54) H(38) 3.500 2_755
H(54) H(41) 3.519 .
H(54) H(41) 3.519 2_755
Fe(1) Fe(2) 2.8275(6) .
Fe(1) Fe(3) 2.8147(6) .
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_3
_geom_torsion_site_symmetry_4
Fe(4) Fe(1) S(2) Fe(2) 37.46(3) . . .
Fe(4) Fe(1) S(2) Fe(3) -37.29(3) . . .
S(2) Fe(1) Fe(4) Fe(2) -34.98(3) . . .
S(2) Fe(1) Fe(4) Fe(3) 34.78(3) . . .
S(2) Fe(1) Fe(4) S(1) 0.53(3) . . .
S(2) Fe(1) Fe(4) S(3) -100.12(4) . . .
S(2) Fe(1) Fe(4) S(4) 99.41(4) . . .
S(2) Fe(1) Fe(4) S(5) 178.06(8) . . .
Fe(4) Fe(1) S(3) Fe(2) -73.98(2) . . .
S(3) Fe(1) Fe(4) Fe(2) 65.14(3) . . .
S(3) Fe(1) Fe(4) Fe(3) 134.90(3) . . .
S(3) Fe(1) Fe(4) S(1) 100.64(3) . . .
S(3) Fe(1) Fe(4) S(4) -160.47(4) . . .
S(3) Fe(1) Fe(4) S(5) -81.82(9) . . .
Fe(4) Fe(1) S(4) Fe(3) 73.66(2) . . .
S(4) Fe(1) Fe(4) Fe(2) -134.38(3) . . .
S(4) Fe(1) Fe(4) Fe(3) -64.63(3) . . .
S(4) Fe(1) Fe(4) S(1) -98.88(3) . . .
S(4) Fe(1) Fe(4) S(3) 160.47(4) . . .
S(4) Fe(1) Fe(4) S(5) 78.65(9) . . .
Fe(4) Fe(1) N(1) Si(1) 62.6(2) . . .
Fe(4) Fe(1) N(1) Si(2) -98.41(19) . . .
N(1) Fe(1) Fe(4) Fe(2) 141.55(17) . . .
N(1) Fe(1) Fe(4) Fe(3) -148.70(17) . . .
N(1) Fe(1) Fe(4) S(1) 177.05(17) . . .
N(1) Fe(1) Fe(4) S(3) 76.41(17) . . .
N(1) Fe(1) Fe(4) S(4) -84.07(17) . . .
N(1) Fe(1) Fe(4) S(5) -5.4(2) . . .
S(2) Fe(1) S(3) Fe(2) 15.51(3) . . .
S(2) Fe(1) S(3) Fe(4) 89.49(3) . . .
S(3) Fe(1) S(2) Fe(2) -15.54(3) . . .
S(3) Fe(1) S(2) Fe(3) -90.29(3) . . .
S(2) Fe(1) S(4) Fe(3) -16.40(3) . . .
S(2) Fe(1) S(4) Fe(4) -90.06(3) . . .
S(4) Fe(1) S(2) Fe(2) 91.16(3) . . .
S(4) Fe(1) S(2) Fe(3) 16.40(3) . . .
S(2) Fe(1) N(1) Si(1) -121.35(14) . . .
S(2) Fe(1) N(1) Si(2) 77.67(18) . . .
N(1) Fe(1) S(2) Fe(2) -140.26(11) . . .
N(1) Fe(1) S(2) Fe(3) 144.99(11) . . .
S(3) Fe(1) S(4) Fe(3) 89.46(3) . . .
S(3) Fe(1) S(4) Fe(4) 15.80(3) . . .
S(4) Fe(1) S(3) Fe(2) -89.93(3) . . .
S(4) Fe(1) S(3) Fe(4) -15.95(3) . . .
S(3) Fe(1) N(1) Si(1) 119.33(15) . . .
S(3) Fe(1) N(1) Si(2) -41.65(19) . . .
N(1) Fe(1) S(3) Fe(2) 143.66(10) . . .
N(1) Fe(1) S(3) Fe(4) -142.36(10) . . .
S(4) Fe(1) N(1) Si(1) 0.11(14) . . .
S(4) Fe(1) N(1) Si(2) -160.87(12) . . .
N(1) Fe(1) S(4) Fe(3) -146.25(10) . . .
N(1) Fe(1) S(4) Fe(4) 140.09(10) . . .
Fe(3) Fe(2) Fe(3) Fe(2) -2.56(2) . 2_655 2_655
Fe(3) Fe(2) Fe(3) Fe(4) 54.70(2) . 2_655 2_655
Fe(3) Fe(2) Fe(3) S(2) -53.75(3) . 2_655 2_655
Fe(3) Fe(2) Fe(3) S(4) 108.55(6) . 2_655 2_655
Fe(3) Fe(2) Fe(3) S(1) 44.39(3) . 2_655 .
Fe(3) Fe(2) Fe(3) N(2) -168.01(11) . 2_655 .
Fe(3) Fe(2) Fe(3) Fe(2) 2.47(2) 2_655 . 2_655
Fe(3) Fe(2) Fe(3) Fe(4) -110.32(2) 2_655 . .
Fe(3) Fe(2) Fe(3) S(1) -43.50(3) 2_655 . .
Fe(3) Fe(2) Fe(3) S(2) 117.83(3) 2_655 . .
Fe(3) Fe(2) Fe(3) S(4) -146.18(3) 2_655 . .
Fe(3) Fe(2) Fe(3) N(2) 17.68(12) 2_655 . 2_655
Fe(3) Fe(2) Fe(4) Fe(1) 72.377(19) . . .
Fe(3) Fe(2) Fe(4) S(1) -66.56(2) . . .
Fe(3) Fe(2) Fe(4) S(3) 134.93(3) . . .
Fe(3) Fe(2) Fe(4) S(4) 36.29(2) . . .
Fe(3) Fe(2) Fe(4) S(5) -126.60(4) . . .
Fe(4) Fe(2) Fe(3) Fe(2) 112.79(2) . . 2_655
Fe(4) Fe(2) Fe(3) S(1) 66.82(3) . . .
Fe(4) Fe(2) Fe(3) S(2) -131.85(3) . . .
Fe(4) Fe(2) Fe(3) S(4) -35.86(2) . . .
Fe(4) Fe(2) Fe(3) N(2) 128.00(12) . . 2_655
Fe(3) Fe(2) S(1) Fe(2) -61.54(2) . . 2_655
Fe(3) Fe(2) S(1) Fe(4) 73.998(19) . . .
Fe(3) Fe(2) S(1) Fe(3) -121.41(3) . . 2_655
Fe(3) Fe(2) S(1) Fe(4) -137.95(8) . . 2_655
S(1) Fe(2) Fe(3) Fe(2) 45.97(3) . . 2_655
S(1) Fe(2) Fe(3) Fe(4) -66.82(3) . . .
S(1) Fe(2) Fe(3) S(2) 161.33(4) . . .
S(1) Fe(2) Fe(3) S(4) -102.68(4) . . .
S(1) Fe(2) Fe(3) N(2) 61.18(12) . . 2_655
Fe(3) Fe(2) S(2) Fe(1) -79.47(3) . . .
S(2) Fe(2) Fe(3) Fe(2) -115.36(3) . . 2_655
S(2) Fe(2) Fe(3) Fe(4) 131.85(3) . . .
S(2) Fe(2) Fe(3) S(1) -161.33(4) . . .
S(2) Fe(2) Fe(3) S(4) 95.99(4) . . .
S(2) Fe(2) Fe(3) N(2) -100.15(12) . . 2_655
Fe(3) Fe(2) S(3) Fe(1) 39.41(3) . . .
Fe(3) Fe(2) S(3) Fe(4) -38.20(2) . . .
S(3) Fe(2) Fe(3) Fe(2) 148.21(3) . . 2_655
S(3) Fe(2) Fe(3) Fe(4) 35.42(2) . . .
S(3) Fe(2) Fe(3) S(1) 102.24(4) . . .
S(3) Fe(2) Fe(3) S(2) -96.43(4) . . .
S(3) Fe(2) Fe(3) S(4) -0.45(4) . . .
S(3) Fe(2) Fe(3) N(2) 163.42(12) . . 2_655
Fe(3) Fe(2) N(2) Si(3) -90.70(17) . . .
Fe(3) Fe(2) N(2) Si(4) 129.48(10) . . .
Fe(3) Fe(2) N(2) Fe(3) 17.53(16) . . 2_655
N(2) Fe(2) Fe(3) Fe(2) -10.35(12) . . 2_655
N(2) Fe(2) Fe(3) Fe(4) -123.14(12) . . .
N(2) Fe(2) Fe(3) S(1) -56.32(12) . . .
N(2) Fe(2) Fe(3) S(2) 105.01(12) . . .
N(2) Fe(2) Fe(3) S(4) -159.00(12) . . .
N(2) Fe(2) Fe(3) N(2) 4.86(17) . . 2_655
Fe(3) Fe(2) Fe(4) Fe(1) 151.92(2) 2_655 . .
Fe(3) Fe(2) Fe(4) Fe(3) 79.54(2) 2_655 . .
Fe(3) Fe(2) Fe(4) S(1) 12.98(2) 2_655 . .
Fe(3) Fe(2) Fe(4) S(3) -145.53(3) 2_655 . .
Fe(3) Fe(2) Fe(4) S(4) 115.83(3) 2_655 . .
Fe(3) Fe(2) Fe(4) S(5) -47.06(5) 2_655 . .
Fe(4) Fe(2) Fe(3) Fe(2) -60.17(2) . 2_655 2_655
Fe(4) Fe(2) Fe(3) Fe(4) -2.91(3) . 2_655 2_655
Fe(4) Fe(2) Fe(3) S(2) -111.36(3) . 2_655 2_655
Fe(4) Fe(2) Fe(3) S(4) 50.94(7) . 2_655 2_655
Fe(4) Fe(2) Fe(3) S(1) -13.22(3) . 2_655 .
Fe(4) Fe(2) Fe(3) N(2) 134.38(11) . 2_655 .
Fe(3) Fe(2) S(1) Fe(2) 59.87(2) 2_655 . 2_655
Fe(3) Fe(2) S(1) Fe(3) 121.41(3) 2_655 . .
Fe(3) Fe(2) S(1) Fe(4) -164.59(3) 2_655 . .
Fe(3) Fe(2) S(1) Fe(4) -16.54(5) 2_655 . 2_655
S(1) Fe(2) Fe(3) Fe(2) -46.94(3) . 2_655 2_655
S(1) Fe(2) Fe(3) Fe(4) 10.31(3) . 2_655 2_655
S(1) Fe(2) Fe(3) S(2) -98.13(4) . 2_655 2_655
S(1) Fe(2) Fe(3) S(4) 64.17(6) . 2_655 2_655
S(1) Fe(2) Fe(3) N(2) 147.60(11) . 2_655 .
Fe(3) Fe(2) S(2) Fe(1) -152.38(2) 2_655 . .
Fe(3) Fe(2) S(2) Fe(3) -72.91(3) 2_655 . .
S(2) Fe(2) Fe(3) Fe(2) 47.82(3) . 2_655 2_655
S(2) Fe(2) Fe(3) Fe(4) 105.08(3) . 2_655 2_655
S(2) Fe(2) Fe(3) S(2) -3.37(5) . 2_655 2_655
S(2) Fe(2) Fe(3) S(4) 158.93(6) . 2_655 2_655
S(2) Fe(2) Fe(3) S(1) 94.77(4) . 2_655 .
S(2) Fe(2) Fe(3) N(2) -117.63(11) . 2_655 .
Fe(3) Fe(2) S(3) Fe(1) 145.03(4) 2_655 . .
Fe(3) Fe(2) S(3) Fe(4) 67.41(6) 2_655 . .
S(3) Fe(2) Fe(3) Fe(2) -111.34(6) . 2_655 2_655
S(3) Fe(2) Fe(3) Fe(4) -54.09(6) . 2_655 2_655
S(3) Fe(2) Fe(3) S(2) -162.53(6) . 2_655 2_655
S(3) Fe(2) Fe(3) S(4) -0.23(9) . 2_655 2_655
S(3) Fe(2) Fe(3) S(1) -64.40(6) . 2_655 .
S(3) Fe(2) Fe(3) N(2) 83.20(12) . 2_655 .
Fe(3) Fe(2) N(2) Si(3) -108.23(18) 2_655 . .
Fe(3) Fe(2) N(2) Si(4) 111.94(17) 2_655 . .
N(2) Fe(2) Fe(3) Fe(2) 165.46(11) . 2_655 2_655
N(2) Fe(2) Fe(3) Fe(4) -137.29(11) . 2_655 2_655
N(2) Fe(2) Fe(3) S(2) 114.26(11) . 2_655 2_655
N(2) Fe(2) Fe(3) S(4) -83.43(12) . 2_655 2_655
N(2) Fe(2) Fe(3) S(1) -147.60(11) . 2_655 .
Fe(4) Fe(2) S(1) Fe(2) -135.54(2) . . 2_655
Fe(4) Fe(2) S(1) Fe(3) -73.998(19) . . .
Fe(4) Fe(2) S(1) Fe(3) 164.59(3) . . 2_655
Fe(4) Fe(2) S(1) Fe(4) 148.05(7) . . 2_655
S(1) Fe(2) Fe(4) Fe(1) 138.94(3) . . .
S(1) Fe(2) Fe(4) Fe(3) 66.56(2) . . .
S(1) Fe(2) Fe(4) S(3) -158.51(4) . . .
S(1) Fe(2) Fe(4) S(4) 102.85(3) . . .
S(1) Fe(2) Fe(4) S(5) -60.04(5) . . .
Fe(4) Fe(2) S(2) Fe(1) -39.10(3) . . .
Fe(4) Fe(2) S(2) Fe(3) 40.37(2) . . .
S(2) Fe(2) Fe(4) Fe(1) 34.94(2) . . .
S(2) Fe(2) Fe(4) Fe(3) -37.44(2) . . .
S(2) Fe(2) Fe(4) S(1) -104.00(3) . . .
S(2) Fe(2) Fe(4) S(3) 97.49(4) . . .
S(2) Fe(2) Fe(4) S(4) -1.15(4) . . .
S(2) Fe(2) Fe(4) S(5) -164.04(5) . . .
Fe(4) Fe(2) S(3) Fe(1) 77.62(3) . . .
S(3) Fe(2) Fe(4) Fe(1) -62.55(3) . . .
S(3) Fe(2) Fe(4) Fe(3) -134.93(3) . . .
S(3) Fe(2) Fe(4) S(1) 158.51(4) . . .
S(3) Fe(2) Fe(4) S(4) -98.64(4) . . .
S(3) Fe(2) Fe(4) S(5) 98.47(5) . . .
Fe(4) Fe(2) N(2) Si(3) -179.63(8) . . .
Fe(4) Fe(2) N(2) Si(4) 40.54(18) . . .
Fe(4) Fe(2) N(2) Fe(3) -71.41(12) . . 2_655
N(2) Fe(2) Fe(4) Fe(1) -161.02(11) . . .
N(2) Fe(2) Fe(4) Fe(3) 126.61(10) . . .
N(2) Fe(2) Fe(4) S(1) 60.05(11) . . .
N(2) Fe(2) Fe(4) S(3) -98.46(11) . . .
N(2) Fe(2) Fe(4) S(4) 162.90(11) . . .
N(2) Fe(2) Fe(4) S(5) 0.01(11) . . .
S(1) Fe(2) S(2) Fe(1) -95.37(3) . . .
S(1) Fe(2) S(2) Fe(3) -15.89(3) . . .
S(2) Fe(2) S(1) Fe(2) -45.92(3) . . 2_655
S(2) Fe(2) S(1) Fe(3) 15.62(3) . . .
S(2) Fe(2) S(1) Fe(4) 89.62(3) . . .
S(2) Fe(2) S(1) Fe(3) -105.79(3) . . 2_655
S(2) Fe(2) S(1) Fe(4) -122.33(6) . . 2_655
S(1) Fe(2) S(3) Fe(1) 95.85(3) . . .
S(1) Fe(2) S(3) Fe(4) 18.24(3) . . .
S(3) Fe(2) S(1) Fe(2) -153.39(3) . . 2_655
S(3) Fe(2) S(1) Fe(3) -91.86(3) . . .
S(3) Fe(2) S(1) Fe(4) -17.86(3) . . .
S(3) Fe(2) S(1) Fe(3) 146.73(3) . . 2_655
S(3) Fe(2) S(1) Fe(4) 130.19(6) . . 2_655
S(1) Fe(2) N(2) Si(3) -133.98(14) . . .
S(1) Fe(2) N(2) Si(4) 86.20(12) . . .
S(1) Fe(2) N(2) Fe(3) -25.75(8) . . 2_655
N(2) Fe(2) S(1) Fe(2) 83.25(8) . . 2_655
N(2) Fe(2) S(1) Fe(3) 144.78(8) . . .
N(2) Fe(2) S(1) Fe(4) -141.22(8) . . .
N(2) Fe(2) S(1) Fe(3) 23.38(8) . . 2_655
N(2) Fe(2) S(1) Fe(4) 6.83(10) . . 2_655
S(2) Fe(2) S(3) Fe(1) -15.36(4) . . .
S(2) Fe(2) S(3) Fe(4) -92.98(3) . . .
S(3) Fe(2) S(2) Fe(1) 15.37(4) . . .
S(3) Fe(2) S(2) Fe(3) 94.85(3) . . .
S(2) Fe(2) N(2) Si(3) -19.0(2) . . .
S(2) Fe(2) N(2) Si(4) -158.79(9) . . .
S(2) Fe(2) N(2) Fe(3) 89.26(10) . . 2_655
N(2) Fe(2) S(2) Fe(1) 154.85(9) . . .
N(2) Fe(2) S(2) Fe(3) -125.67(9) . . .
S(3) Fe(2) N(2) Si(3) 113.78(14) . . .
S(3) Fe(2) N(2) Si(4) -26.04(17) . . .
S(3) Fe(2) N(2) Fe(3) -137.99(6) . . 2_655
N(2) Fe(2) S(3) Fe(1) -157.48(9) . . .
N(2) Fe(2) S(3) Fe(4) 124.90(9) . . .
Fe(2) Fe(3) Fe(4) Fe(1) -72.740(18) . . .
Fe(2) Fe(3) Fe(4) S(1) 67.41(2) . . .
Fe(2) Fe(3) Fe(4) S(3) -36.83(2) . . .
Fe(2) Fe(3) Fe(4) S(4) -135.19(3) . . .
Fe(2) Fe(3) Fe(4) S(5) 127.81(4) . . .
Fe(2) Fe(3) S(1) Fe(2) 118.10(3) . . 2_655
Fe(2) Fe(3) S(1) Fe(4) -73.723(19) . . .
Fe(2) Fe(3) S(1) Fe(3) 59.83(2) . . 2_655
Fe(2) Fe(3) S(1) Fe(4) 139.19(8) . . 2_655
Fe(2) Fe(3) S(2) Fe(1) 79.71(3) . . .
Fe(2) Fe(3) S(4) Fe(1) -38.95(3) . . .
Fe(2) Fe(3) S(4) Fe(4) 38.29(2) . . .
Fe(2) Fe(3) N(2) Fe(2) -20.85(15) . 2_655 2_655
Fe(2) Fe(3) N(2) Si(3) 98.40(14) . 2_655 2_655
Fe(2) Fe(3) N(2) Si(4) -130.96(11) . 2_655 2_655
Fe(2) Fe(3) Fe(4) Fe(1) -150.34(2) 2_655 . .
Fe(2) Fe(3) Fe(4) Fe(2) -77.60(2) 2_655 . .
Fe(2) Fe(3) Fe(4) S(1) -10.19(2) 2_655 . .
Fe(2) Fe(3) Fe(4) S(3) -114.43(3) 2_655 . .
Fe(2) Fe(3) Fe(4) S(4) 147.20(3) 2_655 . .
Fe(2) Fe(3) Fe(4) S(5) 50.21(5) 2_655 . .
Fe(2) Fe(3) S(1) Fe(2) -118.10(3) 2_655 . .
Fe(2) Fe(3) S(1) Fe(4) 168.18(3) 2_655 . .
Fe(2) Fe(3) S(1) Fe(3) -58.27(2) 2_655 . 2_655
Fe(2) Fe(3) S(1) Fe(4) 21.09(5) 2_655 . 2_655
Fe(2) Fe(3) S(2) Fe(1) 153.86(2) 2_655 . .
Fe(2) Fe(3) S(2) Fe(2) 74.15(3) 2_655 . .
Fe(2) Fe(3) S(4) Fe(1) -146.67(5) 2_655 . .
Fe(2) Fe(3) S(4) Fe(4) -69.43(6) 2_655 . .
Fe(2) Fe(3) N(2) Si(3) 119.26(18) 2_655 2_655 2_655
Fe(2) Fe(3) N(2) Si(4) -110.11(17) 2_655 2_655 2_655
Fe(4) Fe(3) S(1) Fe(2) 73.723(19) . . .
Fe(4) Fe(3) S(1) Fe(2) -168.18(3) . . 2_655
Fe(4) Fe(3) S(1) Fe(3) 133.55(2) . . 2_655
Fe(4) Fe(3) S(1) Fe(4) -147.09(7) . . 2_655
S(1) Fe(3) Fe(4) Fe(1) -140.15(3) . . .
S(1) Fe(3) Fe(4) Fe(2) -67.41(2) . . .
S(1) Fe(3) Fe(4) S(3) -104.24(3) . . .
S(1) Fe(3) Fe(4) S(4) 157.40(4) . . .
S(1) Fe(3) Fe(4) S(5) 60.40(5) . . .
Fe(4) Fe(3) S(2) Fe(1) 39.12(3) . . .
Fe(4) Fe(3) S(2) Fe(2) -40.59(2) . . .
S(2) Fe(3) Fe(4) Fe(1) -35.00(3) . . .
S(2) Fe(3) Fe(4) Fe(2) 37.73(3) . . .
S(2) Fe(3) Fe(4) S(1) 105.15(3) . . .
S(2) Fe(3) Fe(4) S(3) 0.91(4) . . .
S(2) Fe(3) Fe(4) S(4) -97.46(4) . . .
S(2) Fe(3) Fe(4) S(5) 165.55(5) . . .
Fe(4) Fe(3) S(4) Fe(1) -77.24(3) . . .
S(4) Fe(3) Fe(4) Fe(1) 62.45(3) . . .
S(4) Fe(3) Fe(4) Fe(2) 135.19(3) . . .
S(4) Fe(3) Fe(4) S(1) -157.40(4) . . .
S(4) Fe(3) Fe(4) S(3) 98.37(4) . . .
S(4) Fe(3) Fe(4) S(5) -97.00(5) . . .
Fe(4) Fe(3) N(2) Fe(2) 70.60(13) . 2_655 2_655
Fe(4) Fe(3) N(2) Si(3) -170.15(6) . 2_655 2_655
Fe(4) Fe(3) N(2) Si(4) -39.5(2) . 2_655 2_655
N(2) Fe(3) Fe(4) Fe(1) 162.23(12) 2_655 . .
N(2) Fe(3) Fe(4) Fe(2) -125.03(12) 2_655 . .
N(2) Fe(3) Fe(4) S(1) -57.62(12) 2_655 . .
N(2) Fe(3) Fe(4) S(3) -161.86(12) 2_655 . .
N(2) Fe(3) Fe(4) S(4) 99.78(12) 2_655 . .
N(2) Fe(3) Fe(4) S(5) 2.78(13) 2_655 . .
S(1) Fe(3) S(2) Fe(1) 95.89(3) . . .
S(1) Fe(3) S(2) Fe(2) 16.18(3) . . .
S(2) Fe(3) S(1) Fe(2) -15.81(3) . . .
S(2) Fe(3) S(1) Fe(2) 102.29(3) . . 2_655
S(2) Fe(3) S(1) Fe(4) -89.53(3) . . .
S(2) Fe(3) S(1) Fe(3) 44.02(3) . . 2_655
S(2) Fe(3) S(1) Fe(4) 123.38(6) . . 2_655
S(1) Fe(3) S(4) Fe(1) -96.60(3) . . .
S(1) Fe(3) S(4) Fe(4) -19.35(3) . . .
S(4) Fe(3) S(1) Fe(2) 92.82(3) . . .
S(4) Fe(3) S(1) Fe(2) -149.08(3) . . 2_655
S(4) Fe(3) S(1) Fe(4) 19.10(3) . . .
S(4) Fe(3) S(1) Fe(3) 152.65(3) . . 2_655
S(4) Fe(3) S(1) Fe(4) -128.00(6) . . 2_655
S(1) Fe(3) N(2) Fe(2) 26.08(9) . 2_655 2_655
S(1) Fe(3) N(2) Si(3) 145.34(12) . 2_655 2_655
S(1) Fe(3) N(2) Si(4) -84.03(14) . 2_655 2_655
N(2) Fe(3) S(1) Fe(2) -141.52(8) 2_655 . .
N(2) Fe(3) S(1) Fe(2) -23.42(8) 2_655 . 2_655
N(2) Fe(3) S(1) Fe(4) 144.75(8) 2_655 . .
N(2) Fe(3) S(1) Fe(3) -81.69(8) 2_655 . 2_655
N(2) Fe(3) S(1) Fe(4) -2.34(11) 2_655 . 2_655
S(2) Fe(3) S(4) Fe(1) 16.38(4) . . .
S(2) Fe(3) S(4) Fe(4) 93.62(3) . . .
S(4) Fe(3) S(2) Fe(1) -16.38(4) . . .
S(4) Fe(3) S(2) Fe(2) -96.09(3) . . .
S(2) Fe(3) N(2) Fe(2) -89.46(9) . 2_655 2_655
S(2) Fe(3) N(2) Si(3) 29.80(17) . 2_655 2_655
S(2) Fe(3) N(2) Si(4) 160.43(10) . 2_655 2_655
N(2) Fe(3) S(2) Fe(1) -154.46(9) 2_655 . .
N(2) Fe(3) S(2) Fe(2) 125.83(9) 2_655 . .
S(4) Fe(3) N(2) Fe(2) 140.56(6) . 2_655 2_655
S(4) Fe(3) N(2) Si(3) -100.18(13) . 2_655 2_655
S(4) Fe(3) N(2) Si(4) 30.45(18) . 2_655 2_655
N(2) Fe(3) S(4) Fe(1) 154.32(9) 2_655 . .
N(2) Fe(3) S(4) Fe(4) -128.44(9) 2_655 . .
Fe(1) Fe(4) S(1) Fe(2) -38.27(2) . . .
Fe(1) Fe(4) S(1) Fe(2) 54.02(7) . . 2_655
Fe(1) Fe(4) S(1) Fe(3) 37.08(2) . . .
Fe(1) Fe(4) S(1) Fe(3) -59.90(7) . . 2_655
Fe(1) Fe(4) S(1) Fe(4) 178.28(2) . . 2_655
Fe(1) Fe(4) S(3) Fe(2) 80.34(2) . . .
Fe(1) Fe(4) S(4) Fe(3) -80.54(2) . . .
Fe(1) Fe(4) S(5) C(13) 4.63(18) . . .
Fe(2) Fe(4) S(1) Fe(2) 92.29(7) . . 2_655
Fe(2) Fe(4) S(1) Fe(3) 75.35(3) . . .
Fe(2) Fe(4) S(1) Fe(3) -21.63(5) . . 2_655
Fe(2) Fe(4) S(1) Fe(4) -143.45(3) . . 2_655
Fe(2) Fe(4) S(3) Fe(1) -80.34(2) . . .
Fe(2) Fe(4) S(4) Fe(1) 41.04(2) . . .
Fe(2) Fe(4) S(4) Fe(3) -39.50(2) . . .
Fe(2) Fe(4) S(5) C(13) -130.87(14) . . .
Fe(3) Fe(4) S(1) Fe(2) -75.35(3) . . .
Fe(3) Fe(4) S(1) Fe(2) 16.94(5) . . 2_655
Fe(3) Fe(4) S(1) Fe(3) -96.98(7) . . 2_655
Fe(3) Fe(4) S(1) Fe(4) 141.20(3) . . 2_655
Fe(3) Fe(4) S(3) Fe(1) -40.56(2) . . .
Fe(3) Fe(4) S(3) Fe(2) 39.78(2) . . .
Fe(3) Fe(4) S(4) Fe(1) 80.54(2) . . .
Fe(3) Fe(4) S(5) C(13) 135.59(14) . . .
S(1) Fe(4) S(3) Fe(1) -99.32(3) . . .
S(1) Fe(4) S(3) Fe(2) -18.98(4) . . .
S(3) Fe(4) S(1) Fe(2) 18.61(3) . . .
S(3) Fe(4) S(1) Fe(2) 110.90(6) . . 2_655
S(3) Fe(4) S(1) Fe(3) 93.97(3) . . .
S(3) Fe(4) S(1) Fe(3) -3.01(8) . . 2_655
S(3) Fe(4) S(1) Fe(4) -124.83(3) . . 2_655
S(1) Fe(4) S(4) Fe(1) 100.20(3) . . .
S(1) Fe(4) S(4) Fe(3) 19.66(4) . . .
S(4) Fe(4) S(1) Fe(2) -94.62(3) . . .
S(4) Fe(4) S(1) Fe(2) -2.34(8) . . 2_655
S(4) Fe(4) S(1) Fe(3) -19.27(3) . . .
S(4) Fe(4) S(1) Fe(3) -116.25(6) . . 2_655
S(4) Fe(4) S(1) Fe(4) 121.93(3) . . 2_655
S(1) Fe(4) S(5) C(13) -177.72(14) . . .
S(5) Fe(4) S(1) Fe(2) 142.76(3) . . .
S(5) Fe(4) S(1) Fe(2) -124.95(7) . . 2_655
S(5) Fe(4) S(1) Fe(3) -141.89(3) . . .
S(5) Fe(4) S(1) Fe(3) 121.13(7) . . 2_655
S(5) Fe(4) S(1) Fe(4) -0.69(4) . . 2_655
S(3) Fe(4) S(4) Fe(1) -16.13(3) . . .
S(3) Fe(4) S(4) Fe(3) -96.67(3) . . .
S(4) Fe(4) S(3) Fe(1) 16.07(3) . . .
S(4) Fe(4) S(3) Fe(2) 96.42(3) . . .
S(3) Fe(4) S(5) C(13) -61.62(15) . . .
S(5) Fe(4) S(3) Fe(1) 151.85(3) . . .
S(5) Fe(4) S(3) Fe(2) -127.80(3) . . .
S(4) Fe(4) S(5) C(13) 68.15(15) . . .
S(5) Fe(4) S(4) Fe(1) -152.42(3) . . .
S(5) Fe(4) S(4) Fe(3) 127.03(3) . . .
Fe(4) S(5) C(13) N(3) -101.5(2) . . .
Fe(4) S(5) C(13) N(4) 79.9(3) . . .
C(1) Si(1) N(1) Fe(1) -177.8(2) . . .
C(1) Si(1) N(1) Si(2) -19.2(3) . . .
C(2) Si(1) N(1) Fe(1) 63.5(2) . . .
C(2) Si(1) N(1) Si(2) -137.8(2) . . .
C(3) Si(1) N(1) Fe(1) -60.6(2) . . .
C(3) Si(1) N(1) Si(2) 98.1(2) . . .
C(4) Si(2) N(1) Fe(1) -151.60(19) . . .
C(4) Si(2) N(1) Si(1) 49.5(2) . . .
C(5) Si(2) N(1) Fe(1) 89.1(2) . . .
C(5) Si(2) N(1) Si(1) -69.7(2) . . .
C(6) Si(2) N(1) Fe(1) -32.1(2) . . .
C(6) Si(2) N(1) Si(1) 169.1(2) . . .
C(7) Si(3) N(2) Fe(2) 23.2(2) . . .
C(7) Si(3) N(2) Si(4) 160.49(18) . . .
C(7) Si(3) N(2) Fe(3) -71.5(2) . . 2_655
C(8) Si(3) N(2) Fe(2) -95.8(2) . . .
C(8) Si(3) N(2) Si(4) 41.5(2) . . .
C(8) Si(3) N(2) Fe(3) 169.5(2) . . 2_655
C(9) Si(3) N(2) Fe(2) 143.9(2) . . .
C(9) Si(3) N(2) Si(4) -78.8(2) . . .
C(9) Si(3) N(2) Fe(3) 49.2(2) . . 2_655
C(10) Si(4) N(2) Fe(2) 67.7(2) . . .
C(10) Si(4) N(2) Si(3) -73.2(2) . . .
C(10) Si(4) N(2) Fe(3) 160.76(18) . . 2_655
C(11) Si(4) N(2) Fe(2) -171.71(18) . . .
C(11) Si(4) N(2) Si(3) 47.4(2) . . .
C(11) Si(4) N(2) Fe(3) -78.6(2) . . 2_655
C(12) Si(4) N(2) Fe(2) -52.63(19) . . .
C(12) Si(4) N(2) Si(3) 166.51(16) . . .
C(12) Si(4) N(2) Fe(3) 40.5(2) . . 2_655
C(14) N(3) C(13) S(5) 15.9(5) . . .
C(14) N(3) C(13) N(4) -165.5(3) . . .
C(15) N(3) C(13) S(5) -150.0(3) . . .
C(15) N(3) C(13) N(4) 28.6(5) . . .
C(16) N(4) C(13) S(5) -144.6(3) . . .
C(16) N(4) C(13) N(3) 36.8(5) . . .
C(17) N(4) C(13) S(5) 17.8(5) . . .
C(17) N(4) C(13) N(3) -160.8(3) . . .
C(18) C(19) C(20) C(21) 178.4(4) . . .
C(18) C(19) C(20) C(21) 178.4(4) . 2_755 2_755
C(20) C(19) C(20) C(21) -1.6(8) . 2_755 2_755
C(20) C(19) C(20) C(21) -1.6(8) 2_755 . .
C(19) C(20) C(21) C(22) 3.0(9) . . .
C(20) C(21) C(22) C(21) -1.5(8) . . 2_755
