#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:47:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179347 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/44/4324474.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_4324474
loop_
_publ_author_name
'Michael J. Zdilla'
'Atul K. Verma'
'Sonny C. Lee'
_publ_contact_author_address
;                                                                               
 Department of Chemistry
 University of Waterloo
 200 University Avenue West
 Waterloo, Ontario  N2L 3G1
 CANADA  
;
_publ_contact_author_email       sclee@uwaterloo.ca
_publ_contact_author_fax         519-746-0435
_publ_contact_author_name        'Sonny C. Lee'
_publ_contact_author_phone       '519-885-1211 x37501'
_publ_section_title
;
 Iron-Mediated Hydrazine Reduction and the Formation of Iron-Arylimide
 Heterocubanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1551
_journal_page_last               1562
_journal_paper_doi               10.1021/ic1021627
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'Chemical synthesis, S.C. Lee lab'
_chemical_formula_moiety
;
 [(C4 H8 O)6 Fe 2+], [(C7 H7 N 2-)4 (C9 H11 S 1-)3 
 (C6 H18 N Si2 1-) (Fe 3+)3 (Fe 2+)]2, (C4H8O)2
;
_chemical_formula_structural
'[Fe(C4H8O)6 2+] . 2[Fe4(NC7H7)4(SC9H11)3{N(Si(CH3)3)2} 1-] . 2(C4H8O)'
_chemical_formula_sum            'C148 H210 Fe9 N10 O8 S6 Si4'
_chemical_formula_weight         3064.63
_chemical_name_systematic
; 
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.8988(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5272(5)
_cell_length_b                   21.9314(5)
_cell_length_c                   30.2981(6)
_cell_measurement_reflns_used    41154
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      1.27
_cell_volume                     15508.0(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'CIFTAB, Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'ω 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  0.073
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            41154
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       plate
_exptl_crystal_F_000             6472
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         10777
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_obs          0.0686
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0779P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1686
_refine_ls_wR_factor_obs         0.1466
_reflns_number_observed          7139
_reflns_number_total             10777
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ic1021627_si_002_1.cif
_cod_data_source_block           578_15m4
_cod_database_code               4324474
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe -0.09543(4) 0.33637(4) -0.11621(3) 0.0537(3) Uani 1 d . .
Fe2 Fe -0.08379(4) 0.21791(4) -0.12030(3) 0.0494(3) Uani 1 d . .
Fe3 Fe -0.09796(4) 0.25595(4) -0.04485(3) 0.0516(3) Uani 1 d . .
Fe4 Fe -0.18439(4) 0.26669(4) -0.12835(3) 0.0483(3) Uani 1 d . .
Fe5 Fe 0.0000 0.11507(6) 0.2500 0.0452(3) Uani 1 d S .
N1 N -0.1397(2) 0.1954(2) -0.0921(2) 0.0459(13) Uani 1 d . .
N2 N -0.1449(2) 0.3283(2) -0.0792(2) 0.0518(14) Uani 1 d . .
N3 N -0.1371(2) 0.2777(2) -0.1661(2) 0.0493(14) Uani 1 d . .
N4 N -0.0391(2) 0.2755(2) -0.0708(2) 0.0507(14) Uani 1 d . .
N11 N -0.0848(3) 0.4148(3) -0.1411(2) 0.076(2) Uani 1 d . .
S2 S -0.05857(8) 0.14204(9) -0.15753(7) 0.0665(5) Uani 1 d . .
S3 S -0.08315(9) 0.23369(11) 0.03153(7) 0.0758(6) Uani 1 d . .
S4 S -0.28106(7) 0.26573(9) -0.16279(6) 0.0580(5) Uani 1 d . .
Si1 Si -0.02028(10) 0.44246(12) -0.13271(10) 0.0911(8) Uani 1 d . .
Si2 Si -0.14899(10) 0.45189(10) -0.17786(8) 0.0736(7) Uani 1 d . .
O50 O 0.0000 0.2116(3) 0.2500 0.055(2) Uani 1 d S .
O60 O -0.0656(2) 0.1122(2) 0.17741(14) 0.0531(12) Uani 1 d . .
O70 O 0.0638(2) 0.1143(2) 0.22074(14) 0.0533(12) Uani 1 d . .
O80 O 0.0000 0.0180(3) 0.2500 0.050(2) Uani 1 d S .
C4 C 0.2142(25) -0.1241(30) 0.3265(21) 0.123(16) Uani 0.61(8) d P 1
H4A H 0.1983(25) -0.1557(30) 0.3410(21) 0.148 Uiso 0.61(8) calc PR 1
H4B H 0.2563(25) -0.1296(30) 0.3391(21) 0.148 Uiso 0.61(8) calc PR 1
C4* C 0.1900(37) -0.1320(34) 0.3202(23) 0.090(18) Uani 0.39(8) d P 2
H4*A H 0.2215(37) -0.1588(34) 0.3412(23) 0.108 Uiso 0.39(8) calc PR 2
H4*B H 0.1533(37) -0.1474(34) 0.3195(23) 0.108 Uiso 0.39(8) calc PR 2
C3 C 0.1886(5) -0.1291(5) 0.2741(4) 0.115(3) Uani 1 d . .
H3A H 0.1502(5) -0.1480(5) 0.2625(4) 0.137 Uiso 0.61(8) calc PR 1
H3B H 0.2132(5) -0.1532(5) 0.2624(4) 0.137 Uiso 0.61(8) calc PR 1
H3C H 0.1566(5) -0.1528(5) 0.2503(4) 0.137 Uiso 0.39(8) d PR 2
H3D H 0.2252(5) -0.1473(5) 0.2765(4) 0.137 Uiso 0.39(8) d PR 2
C5 C 0.2007(5) -0.0638(5) 0.3383(4) 0.106(3) Uani 1 d . .
H5A H 0.1717(5) -0.0665(5) 0.3522(4) 0.127 Uiso 0.61(8) calc PR 1
H5B H 0.2355(5) -0.0443(5) 0.3624(4) 0.127 Uiso 0.61(8) calc PR 1
H5C H 0.1824(5) -0.0518(5) 0.3602(4) 0.127 Uiso 0.39(8) d PR 2
H5D H 0.2426(5) -0.0585(5) 0.3554(4) 0.127 Uiso 0.39(8) d PR 2
C2 C 0.1850(4) -0.0643(4) 0.2585(3) 0.089(3) Uani 1 d . .
H2A H 0.2202(4) -0.0524(4) 0.2544(3) 0.107 Uiso 1 calc R .
H2B H 0.1516(4) -0.0581(4) 0.2275(3) 0.107 Uiso 1 calc R .
O1 O 0.1791(2) -0.0290(3) 0.2955(2) 0.090(2) Uani 1 d . .
C11 C -0.1602(3) 0.1360(3) -0.0931(2) 0.046(2) Uani 1 d . .
C12 C -0.1868(3) 0.1052(3) -0.1367(2) 0.056(2) Uani 1 d . .
H12A H -0.1924(3) 0.1256(3) -0.1660(2) 0.067 Uiso 1 calc R .
C13 C -0.2051(3) 0.0455(3) -0.1383(3) 0.060(2) Uani 1 d . .
H13A H -0.2237(3) 0.0260(3) -0.1687(3) 0.072 Uiso 1 calc R .
C14 C -0.1972(3) 0.0137(3) -0.0970(3) 0.060(2) Uani 1 d . .
C15 C -0.1719(3) 0.0448(3) -0.0537(3) 0.062(2) Uani 1 d . .
H15A H -0.1666(3) 0.0243(3) -0.0246(3) 0.075 Uiso 1 calc R .
C16 C -0.1540(3) 0.1045(3) -0.0513(2) 0.053(2) Uani 1 d . .
H16A H -0.1372(3) 0.1243(3) -0.0209(2) 0.064 Uiso 1 calc R .
C17 C -0.2161(4) -0.0515(3) -0.0994(3) 0.088(3) Uani 1 d . .
H17A H -0.2070(4) -0.0666(3) -0.0666(3) 0.131 Uiso 1 calc R .
H17B H -0.1961(4) -0.0764(3) -0.1146(3) 0.131 Uiso 1 calc R .
H17C H -0.2575(4) -0.0541(3) -0.1184(3) 0.131 Uiso 1 calc R .
C21 C -0.1599(3) 0.3758(3) -0.0550(2) 0.050(2) Uani 1 d . .
C22 C -0.2048(3) 0.3697(3) -0.0414(2) 0.058(2) Uani 1 d . .
H22A H -0.2264(3) 0.3330(3) -0.0482(2) 0.069 Uiso 1 calc R .
C23 C -0.2188(3) 0.4168(4) -0.0178(3) 0.064(2) Uani 1 d . .
H23A H -0.2506(3) 0.4118(4) -0.0094(3) 0.077 Uiso 1 calc R .
C24 C -0.1889(3) 0.4701(3) -0.0060(2) 0.061(2) Uani 1 d . .
C25 C -0.1447(3) 0.4761(3) -0.0198(3) 0.069(2) Uani 1 d . .
H25A H -0.1236(3) 0.5132(3) -0.0130(3) 0.083 Uiso 1 calc R .
C26 C -0.1294(3) 0.4298(3) -0.0436(3) 0.066(2) Uani 1 d . .
H26A H -0.0977(3) 0.4353(3) -0.0520(3) 0.079 Uiso 1 calc R .
C27 C -0.2031(4) 0.5210(4) 0.0214(3) 0.092(3) Uani 1 d . .
H27A H -0.2360(4) 0.5088(4) 0.0284(3) 0.137 Uiso 1 calc R .
H27B H -0.2126(4) 0.5581(4) 0.0018(3) 0.137 Uiso 1 calc R .
H27C H -0.1700(4) 0.5287(4) 0.0518(3) 0.137 Uiso 1 calc R .
C31 C -0.1495(3) 0.2849(3) -0.2159(2) 0.047(2) Uani 1 d . .
C32 C -0.2065(3) 0.2870(3) -0.2506(2) 0.057(2) Uani 1 d . .
H32A H -0.2373(3) 0.2830(3) -0.2409(2) 0.069 Uiso 1 calc R .
C33 C -0.2174(3) 0.2949(3) -0.2987(2) 0.063(2) Uani 1 d . .
H33A H -0.2560(3) 0.2967(3) -0.3216(2) 0.075 Uiso 1 calc R .
C34 C -0.1743(4) 0.3003(3) -0.3143(2) 0.061(2) Uani 1 d . .
C35 C -0.1175(3) 0.2970(3) -0.2800(3) 0.060(2) Uani 1 d . .
H35A H -0.0868(3) 0.3001(3) -0.2901(3) 0.072 Uiso 1 calc R .
C36 C -0.1058(3) 0.2893(3) -0.2319(2) 0.057(2) Uani 1 d . .
H36A H -0.0671(3) 0.2869(3) -0.2091(2) 0.069 Uiso 1 calc R .
C37 C -0.1870(4) 0.3082(4) -0.3677(2) 0.081(2) Uani 1 d . .
H37A H -0.1509(4) 0.3112(4) -0.3718(2) 0.122 Uiso 1 calc R .
H37B H -0.2094(4) 0.3455(4) -0.3798(2) 0.122 Uiso 1 calc R .
H37C H -0.2089(4) 0.2731(4) -0.3859(2) 0.122 Uiso 1 calc R .
C41 C 0.0175(3) 0.2886(3) -0.0395(2) 0.051(2) Uani 1 d . .
C42 C 0.0617(3) 0.2526(4) -0.0385(3) 0.068(2) Uani 1 d . .
H42A H 0.0536(3) 0.2173(4) -0.0583(3) 0.082 Uiso 1 calc R .
C43 C 0.1186(3) 0.2668(5) -0.0088(3) 0.086(3) Uani 1 d . .
H43A H 0.1488(3) 0.2416(5) -0.0090(3) 0.103 Uiso 1 calc R .
C44 C 0.1310(4) 0.3171(5) 0.0208(3) 0.090(3) Uani 1 d . .
C45 C 0.0859(5) 0.3521(4) 0.0205(3) 0.091(3) Uani 1 d . .
H45A H 0.0938(5) 0.3865(4) 0.0413(3) 0.109 Uiso 1 calc R .
C46 C 0.0298(3) 0.3386(4) -0.0089(3) 0.070(2) Uani 1 d . .
H46A H -0.0003(3) 0.3634(4) -0.0083(3) 0.083 Uiso 1 calc R .
C47 C 0.1935(4) 0.3305(5) 0.0541(4) 0.155(5) Uani 1 d . .
H47A H 0.1953(4) 0.3676(5) 0.0727(4) 0.232 Uiso 1 calc R .
H47B H 0.2158(4) 0.3364(5) 0.0346(4) 0.232 Uiso 1 calc R .
H47C H 0.2093(4) 0.2962(5) 0.0762(4) 0.232 Uiso 1 calc R .
C52 C 0.0320(4) 0.2501(3) 0.2305(3) 0.074(2) Uani 1 d . .
H52A H 0.0263(4) 0.2367(3) 0.1977(3) 0.089 Uiso 1 calc R .
H52B H 0.0734(4) 0.2492(3) 0.2516(3) 0.089 Uiso 1 calc R .
C53 C 0.0077(4) 0.3131(4) 0.2292(3) 0.086(3) Uani 1 d . .
H53A H 0.0367(4) 0.3448(4) 0.2326(3) 0.104 Uiso 1 calc R .
H53B H -0.0264(4) 0.3200(4) 0.1988(3) 0.104 Uiso 1 calc R .
C62 C -0.0893(3) 0.1636(3) 0.1455(2) 0.068(2) Uani 1 d DU .
H62A H -0.0606(3) 0.1810(3) 0.1349(2) 0.081 Uiso 0.67(3) calc PR 1
H62B H -0.1019(3) 0.1958(3) 0.1619(2) 0.081 Uiso 0.67(3) calc PR 1
H62C H -0.0598(3) 0.1877(3) 0.1421(2) 0.081 Uiso 0.33(3) d PR 2
H62D H -0.1124(3) 0.1888(3) 0.1564(2) 0.081 Uiso 0.33(3) d PR 2
C63 C -0.1398(12) 0.1378(7) 0.1031(6) 0.076(8) Uani 0.67(3) d PD 1
H63A H -0.1746(12) 0.1364(7) 0.1099(6) 0.091 Uiso 0.67(3) calc PR 1
H63B H -0.1480(12) 0.1622(7) 0.0735(6) 0.091 Uiso 0.67(3) calc PR 1
C64 C -0.1213(8) 0.0787(6) 0.0983(5) 0.075(6) Uani 0.67(3) d PD 1
H64A H -0.0928(8) 0.0796(6) 0.0838(5) 0.090 Uiso 0.67(3) calc PR 1
H64B H -0.1538(8) 0.0524(6) 0.0784(5) 0.090 Uiso 0.67(3) calc PR 1
C63* C -0.1323(17) 0.1377(9) 0.0988(8) 0.105(28) Uani 0.33(3) d PDU 2
H63C H -0.1148(17) 0.1298(9) 0.0756(8) 0.126 Uiso 0.33(3) calc PR 2
H63D H -0.1656(17) 0.1653(9) 0.0837(8) 0.126 Uiso 0.33(3) calc PR 2
C64* C -0.1496(8) 0.0786(7) 0.1155(10) 0.060(10) Uani 0.33(3) d PDU 2
H64C H -0.1774(8) 0.0861(7) 0.1302(10) 0.073 Uiso 0.33(3) calc PR 2
H64D H -0.1664(8) 0.0492(7) 0.0886(10) 0.073 Uiso 0.33(3) calc PR 2
C65 C -0.0936(3) 0.0564(3) 0.1522(3) 0.073(2) Uani 1 d DU .
H65A H -0.1231(3) 0.0420(3) 0.1632(3) 0.088 Uiso 0.67(3) calc PR 1
H65B H -0.0654(3) 0.0234(3) 0.1567(3) 0.088 Uiso 0.67(3) calc PR 1
H65C H -0.0980(3) 0.0284(3) 0.1748(3) 0.088 Uiso 0.33(3) d PR 2
H65D H -0.0708(3) 0.0372(3) 0.1375(3) 0.088 Uiso 0.33(3) d PR 2
C72 C 0.0537(3) 0.1043(4) 0.1700(2) 0.061(2) Uani 1 d D .
H72A H 0.0390(3) 0.1418(4) 0.1508(2) 0.073 Uiso 1 calc R .
H72B H 0.0256(3) 0.0710(4) 0.1558(2) 0.073 Uiso 1 calc R .
C73 C 0.1112(3) 0.0871(4) 0.1709(3) 0.067(2) Uani 1 d D .
H73A H 0.1141(3) 0.0979(4) 0.1402(3) 0.080 Uiso 1 calc R .
H73B H 0.1190(3) 0.0431(4) 0.1773(3) 0.080 Uiso 1 calc R .
C74 C 0.1515(3) 0.1255(4) 0.2124(2) 0.067(2) Uani 1 d D .
H74A H 0.1909(3) 0.1088(4) 0.2254(2) 0.080 Uiso 1 calc R .
H74B H 0.1523(3) 0.1683(4) 0.2024(2) 0.080 Uiso 1 calc R .
C75 C 0.1254(3) 0.1205(4) 0.2486(2) 0.063(2) Uani 1 d D .
H75A H 0.1407(3) 0.0845(4) 0.2695(2) 0.076 Uiso 1 calc R .
H75B H 0.1339(3) 0.1574(4) 0.2691(2) 0.076 Uiso 1 calc R .
C82 C 0.0375(3) -0.0193(3) 0.2381(3) 0.066(2) Uani 1 d . .
H82A H 0.0775(3) -0.0047(3) 0.2545(3) 0.079 Uiso 1 calc R .
H82B H 0.0267(3) -0.0193(3) 0.2028(3) 0.079 Uiso 1 calc R .
C83 C 0.0316(3) -0.0816(3) 0.2552(3) 0.065(2) Uani 1 d . .
H83A H 0.0556(3) -0.0869(3) 0.2901(3) 0.078 Uiso 1 calc R .
H83B H 0.0412(3) -0.1137(3) 0.2367(3) 0.078 Uiso 1 calc R .
C111 C 0.0340(4) 0.3834(5) -0.1281(4) 0.114(4) Uani 1 d . .
H11A H 0.0203(4) 0.3590(5) -0.1578(4) 0.171 Uiso 1 calc R .
H11B H 0.0401(4) 0.3568(5) -0.1005(4) 0.171 Uiso 1 calc R .
H11C H 0.0702(4) 0.4032(5) -0.1237(4) 0.171 Uiso 1 calc R .
C112 C 0.0066(4) 0.4890(5) -0.0754(3) 0.123(4) Uani 1 d . .
H11D H -0.0218(4) 0.5202(5) -0.0776(3) 0.185 Uiso 1 calc R .
H11E H 0.0428(4) 0.5086(5) -0.0711(3) 0.185 Uiso 1 calc R .
H11F H 0.0127(4) 0.4622(5) -0.0479(3) 0.185 Uiso 1 calc R .
C113 C -0.0209(4) 0.4938(5) -0.1829(4) 0.124(4) Uani 1 d . .
H11G H -0.0487(4) 0.5267(5) -0.1879(4) 0.186 Uiso 1 calc R .
H11H H -0.0317(4) 0.4701(5) -0.2127(4) 0.186 Uiso 1 calc R .
H11I H 0.0174(4) 0.5112(5) -0.1742(4) 0.186 Uiso 1 calc R .
C121 C -0.1628(4) 0.4524(4) -0.2423(3) 0.093(3) Uani 1 d . .
H12B H -0.1296(4) 0.4693(4) -0.2464(3) 0.139 Uiso 1 calc R .
H12C H -0.1967(4) 0.4774(4) -0.2600(3) 0.139 Uiso 1 calc R .
H12D H -0.1697(4) 0.4106(4) -0.2548(3) 0.139 Uiso 1 calc R .
C122 C -0.1460(4) 0.5329(4) -0.1559(3) 0.098(3) Uani 1 d . .
H12E H -0.1386(4) 0.5327(4) -0.1215(3) 0.146 Uiso 1 calc R .
H12F H -0.1826(4) 0.5531(4) -0.1742(3) 0.146 Uiso 1 calc R .
H12G H -0.1152(4) 0.5549(4) -0.1604(3) 0.146 Uiso 1 calc R .
C123 C -0.2150(3) 0.4188(4) -0.1746(3) 0.080(2) Uani 1 d . .
H12H H -0.2102(3) 0.4173(4) -0.1409(3) 0.120 Uiso 1 calc R .
H12I H -0.2211(3) 0.3775(4) -0.1881(3) 0.120 Uiso 1 calc R .
H12J H -0.2481(3) 0.4443(4) -0.1933(3) 0.120 Uiso 1 calc R .
C221 C 0.0114(3) 0.1182(3) -0.1185(2) 0.054(2) Uani 1 d . .
C222 C 0.0591(3) 0.1447(4) -0.1224(3) 0.066(2) Uani 1 d . .
C223 C 0.1138(4) 0.1245(4) -0.0921(3) 0.083(3) Uani 1 d . .
H22B H 0.1466(4) 0.1421(4) -0.0942(3) 0.100 Uiso 1 calc R .
C224 C 0.1199(4) 0.0790(5) -0.0590(3) 0.095(3) Uani 1 d . .
H22C H 0.1571(4) 0.0648(5) -0.0387(3) 0.113 Uiso 1 calc R .
C225 C 0.0729(4) 0.0540(4) -0.0553(3) 0.085(3) Uani 1 d . .
H22D H 0.0781(4) 0.0235(4) -0.0316(3) 0.102 Uiso 1 calc R .
C226 C 0.0181(3) 0.0718(3) -0.0849(3) 0.065(2) Uani 1 d . .
C227 C 0.0537(4) 0.1976(4) -0.1560(3) 0.084(3) Uani 1 d . .
H22E H 0.0131(4) 0.2065(4) -0.1749(3) 0.126 Uiso 1 calc R .
H22F H 0.0720(4) 0.1869(4) -0.1779(3) 0.126 Uiso 1 calc R .
H22G H 0.0726(4) 0.2336(4) -0.1371(3) 0.126 Uiso 1 calc R .
C331 C -0.0098(3) 0.2488(4) 0.0663(2) 0.062(2) Uani 1 d . .
C332 C 0.0043(4) 0.3004(4) 0.0960(3) 0.072(2) Uani 1 d . .
C333 C 0.0608(5) 0.3115(5) 0.1248(3) 0.090(3) Uani 1 d . .
H33B H 0.0708(5) 0.3463(5) 0.1453(3) 0.108 Uiso 1 calc R .
C334 C 0.1030(4) 0.2732(5) 0.1247(3) 0.095(3) Uani 1 d . .
H33C H 0.1418(4) 0.2816(5) 0.1452(3) 0.114 Uiso 1 calc R .
C335 C 0.0896(4) 0.2223(5) 0.0950(3) 0.086(3) Uani 1 d . .
H33D H 0.1192(4) 0.1964(5) 0.0944(3) 0.104 Uiso 1 calc R .
C336 C 0.0326(4) 0.2094(4) 0.0659(3) 0.069(2) Uani 1 d . .
C337 C -0.0408(4) 0.3435(4) 0.0964(3) 0.107(3) Uani 1 d . .
H33E H -0.0786(4) 0.3290(4) 0.0739(3) 0.161 Uiso 1 calc R .
H33F H -0.0337(4) 0.3841(4) 0.0866(3) 0.161 Uiso 1 calc R .
H33G H -0.0398(4) 0.3455(4) 0.1290(3) 0.161 Uiso 1 calc R .
C338 C -0.0318(4) 0.0432(4) -0.0787(3) 0.082(2) Uani 1 d . .
H33H H -0.0675(4) 0.0606(4) -0.1023(3) 0.124 Uiso 1 calc R .
H33I H -0.0290(4) 0.0512(4) -0.0460(3) 0.124 Uiso 1 calc R .
H33J H -0.0315(4) -0.0009(4) -0.0838(3) 0.124 Uiso 1 calc R .
C339 C 0.0191(4) 0.1527(4) 0.0353(3) 0.089(3) Uani 1 d . .
H33K H 0.0548(4) 0.1314(4) 0.0403(3) 0.134 Uiso 1 calc R .
H33L H -0.0008(4) 0.1640(4) 0.0012(3) 0.134 Uiso 1 calc R .
H33M H -0.0055(4) 0.1259(4) 0.0445(3) 0.134 Uiso 1 calc R .
C441 C -0.3068(3) 0.1908(3) -0.1594(2) 0.054(2) Uani 1 d . .
C442 C -0.3082(3) 0.1702(3) -0.1164(3) 0.057(2) Uani 1 d . .
C443 C -0.3332(3) 0.1142(4) -0.1166(3) 0.077(2) Uani 1 d . .
H44A H -0.3349(3) 0.0995(4) -0.0878(3) 0.093 Uiso 1 calc R .
C444 C -0.3557(3) 0.0790(4) -0.1580(4) 0.087(3) Uani 1 d . .
H44B H -0.3729(3) 0.0407(4) -0.1577(4) 0.104 Uiso 1 calc R .
C445 C -0.3526(3) 0.1003(4) -0.1988(4) 0.084(3) Uani 1 d . .
H44C H -0.3681(3) 0.0760(4) -0.2272(4) 0.101 Uiso 1 calc R .
C446 C -0.3283(3) 0.1550(4) -0.2013(3) 0.065(2) Uani 1 d . .
C447 C -0.2831(3) 0.2064(3) -0.0707(3) 0.070(2) Uani 1 d . .
H44D H -0.2673(3) 0.2446(3) -0.0768(3) 0.105 Uiso 1 calc R .
H44E H -0.2525(3) 0.1828(3) -0.0461(3) 0.105 Uiso 1 calc R .
H44F H -0.3130(3) 0.2155(3) -0.0592(3) 0.105 Uiso 1 calc R .
C448 C -0.3247(3) 0.1758(4) -0.2478(3) 0.086(3) Uani 1 d . .
H44G H -0.3061(3) 0.2158(4) -0.2428(3) 0.128 Uiso 1 calc R .
H44H H -0.3634(3) 0.1787(4) -0.2733(3) 0.128 Uiso 1 calc R .
H44I H -0.3023(3) 0.1462(4) -0.2572(3) 0.128 Uiso 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
N11 Fe1 N3 113.8(3) . .
N11 Fe1 N2 120.9(2) . .
N3 Fe1 N2 96.2(2) . .
N11 Fe1 N4 132.2(2) . .
N3 Fe1 N4 96.1(2) . .
N2 Fe1 N4 89.8(2) . .
N11 Fe1 Fe2 145.4(2) . .
N3 Fe1 Fe2 49.00(15) . .
N2 Fe1 Fe2 92.8(2) . .
N4 Fe1 Fe2 47.15(15) . .
N11 Fe1 Fe4 135.0(2) . .
N3 Fe1 Fe4 48.6(2) . .
N2 Fe1 Fe4 47.6(2) . .
N4 Fe1 Fe4 92.72(15) . .
Fe2 Fe1 Fe4 61.77(4) . .
N11 Fe1 Fe3 154.8(2) . .
N3 Fe1 Fe3 90.44(15) . .
N2 Fe1 Fe3 45.54(15) . .
N4 Fe1 Fe3 45.48(15) . .
Fe2 Fe1 Fe3 56.86(3) . .
Fe4 Fe1 Fe3 57.09(3) . .
N4 Fe2 N3 97.6(2) . .
N4 Fe2 N1 97.4(2) . .
N3 Fe2 N1 93.3(2) . .
N4 Fe2 S2 132.2(2) . .
N3 Fe2 S2 113.0(2) . .
N1 Fe2 S2 115.5(2) . .
N4 Fe2 Fe3 50.0(2) . .
N3 Fe2 Fe3 95.9(2) . .
N1 Fe2 Fe3 47.46(14) . .
S2 Fe2 Fe3 148.43(7) . .
N4 Fe2 Fe1 50.3(2) . .
N3 Fe2 Fe1 47.35(15) . .
N1 Fe2 Fe1 96.3(2) . .
S2 Fe2 Fe1 144.92(7) . .
Fe3 Fe2 Fe1 65.22(4) . .
N4 Fe2 Fe4 93.0(2) . .
N3 Fe2 Fe4 47.2(2) . .
N1 Fe2 Fe4 47.10(14) . .
S2 Fe2 Fe4 134.74(7) . .
Fe3 Fe2 Fe4 58.99(3) . .
Fe1 Fe2 Fe4 59.35(4) . .
N1 Fe3 N4 97.7(2) . .
N1 Fe3 N2 97.2(2) . .
N4 Fe3 N2 90.6(2) . .
N1 Fe3 S3 115.3(2) . .
N4 Fe3 S3 127.7(2) . .
N2 Fe3 S3 121.6(2) . .
N1 Fe3 Fe2 49.9(2) . .
N4 Fe3 Fe2 47.82(15) . .
N2 Fe3 Fe2 93.7(2) . .
S3 Fe3 Fe2 144.54(8) . .
N1 Fe3 Fe4 49.14(15) . .
N4 Fe3 Fe4 94.25(14) . .
N2 Fe3 Fe4 48.1(2) . .
S3 Fe3 Fe4 138.03(7) . .
Fe2 Fe3 Fe4 62.55(4) . .
N1 Fe3 Fe1 92.27(15) . .
N4 Fe3 Fe1 46.32(14) . .
N2 Fe3 Fe1 45.5(2) . .
S3 Fe3 Fe1 152.07(7) . .
Fe2 Fe3 Fe1 57.92(3) . .
Fe4 Fe3 Fe1 58.08(3) . .
N2 Fe4 N1 96.8(2) . .
N2 Fe4 N3 96.2(2) . .
N1 Fe4 N3 93.9(2) . .
N2 Fe4 S4 119.2(2) . .
N1 Fe4 S4 121.6(2) . .
N3 Fe4 S4 122.7(2) . .
N2 Fe4 Fe3 49.67(15) . .
N1 Fe4 Fe3 47.24(14) . .
N3 Fe4 Fe3 95.57(15) . .
S4 Fe4 Fe3 141.68(7) . .
N2 Fe4 Fe1 49.1(2) . .
N1 Fe4 Fe1 96.34(15) . .
N3 Fe4 Fe1 47.12(15) . .
S4 Fe4 Fe1 142.06(7) . .
Fe3 Fe4 Fe1 64.83(4) . .
N2 Fe4 Fe2 91.5(2) . .
N1 Fe4 Fe2 47.60(15) . .
N3 Fe4 Fe2 47.35(14) . .
S4 Fe4 Fe2 149.30(7) . .
Fe3 Fe4 Fe2 58.45(3) . .
Fe1 Fe4 Fe2 58.88(4) . .
O50 Fe5 O80 180.0 . .
O50 Fe5 O70 90.43(13) . 2
O80 Fe5 O70 89.57(13) . 2
O50 Fe5 O70 90.43(13) . .
O80 Fe5 O70 89.57(13) . .
O70 Fe5 O70 179.1(3) 2 .
O50 Fe5 O60 91.68(12) . 2
O80 Fe5 O60 88.32(12) . 2
O70 Fe5 O60 89.1(2) 2 2
O70 Fe5 O60 90.9(2) . 2
O50 Fe5 O60 91.68(12) . .
O80 Fe5 O60 88.32(12) . .
O70 Fe5 O60 90.9(2) 2 .
O70 Fe5 O60 89.1(2) . .
O60 Fe5 O60 176.6(2) 2 .
C11 N1 Fe3 138.4(4) . .
C11 N1 Fe4 126.5(4) . .
Fe3 N1 Fe4 83.6(2) . .
C11 N1 Fe2 123.1(4) . .
Fe3 N1 Fe2 82.6(2) . .
Fe4 N1 Fe2 85.3(2) . .
C21 N2 Fe4 137.5(4) . .
C21 N2 Fe1 126.1(4) . .
Fe4 N2 Fe1 83.3(2) . .
C21 N2 Fe3 122.9(4) . .
Fe4 N2 Fe3 82.2(2) . .
Fe1 N2 Fe3 89.0(2) . .
C31 N3 Fe1 124.8(4) . .
C31 N3 Fe4 134.4(4) . .
Fe1 N3 Fe4 84.3(2) . .
C31 N3 Fe2 127.6(4) . .
Fe1 N3 Fe2 83.7(2) . .
Fe4 N3 Fe2 85.5(2) . .
C41 N4 Fe2 141.3(5) . .
C41 N4 Fe3 120.7(4) . .
Fe2 N4 Fe3 82.2(2) . .
C41 N4 Fe1 125.2(4) . .
Fe2 N4 Fe1 82.6(2) . .
Fe3 N4 Fe1 88.2(2) . .
Si1 N11 Si2 122.2(3) . .
Si1 N11 Fe1 123.1(3) . .
Si2 N11 Fe1 114.5(3) . .
C221 S2 Fe2 107.4(2) . .
C331 S3 Fe3 105.6(2) . .
C441 S4 Fe4 109.9(2) . .
N11 Si1 C111 114.6(4) . .
N11 Si1 C112 107.7(4) . .
C111 Si1 C112 109.0(5) . .
N11 Si1 C113 114.0(4) . .
C111 Si1 C113 103.8(5) . .
C112 Si1 C113 107.5(5) . .
N11 Si2 C121 113.8(4) . .
N11 Si2 C123 114.4(3) . .
C121 Si2 C123 105.5(4) . .
N11 Si2 C122 108.4(4) . .
C121 Si2 C122 109.4(4) . .
C123 Si2 C122 104.8(4) . .
C52 O50 C52 109.0(7) 2 .
C52 O50 Fe5 125.5(4) 2 .
C52 O50 Fe5 125.5(4) . .
C62 O60 C65 108.6(4) . .
C62 O60 Fe5 126.8(4) . .
C65 O60 Fe5 124.7(4) . .
C75 O70 C72 108.1(4) . .
C75 O70 Fe5 125.5(4) . .
C72 O70 Fe5 126.3(3) . .
C82 O80 C82 109.2(7) 2 .
C82 O80 Fe5 125.4(4) 2 .
C82 O80 Fe5 125.4(4) . .
C5 C4 C3 106.9(38) . .
C3 C4* C5 103.7(44) . .
C4* C3 C2 109.7(32) . .
C4 C3 C2 102.5(28) . .
O1 C5 C4 108.1(24) . .
O1 C5 C4* 104.1(25) . .
O1 C2 C3 106.4(8) . .
C5 O1 C2 107.8(7) . .
C12 C11 C16 117.1(6) . .
C12 C11 N1 120.4(6) . .
C16 C11 N1 122.5(6) . .
C13 C12 C11 121.2(7) . .
C14 C13 C12 121.7(7) . .
C13 C14 C15 116.9(7) . .
C13 C14 C17 120.9(7) . .
C15 C14 C17 122.2(7) . .
C16 C15 C14 122.3(7) . .
C15 C16 C11 120.7(7) . .
C22 C21 C26 117.5(7) . .
C22 C21 N2 121.3(6) . .
C26 C21 N2 121.2(7) . .
C21 C22 C23 120.3(7) . .
C24 C23 C22 122.8(7) . .
C25 C24 C23 116.8(7) . .
C25 C24 C27 120.6(7) . .
C23 C24 C27 122.7(7) . .
C24 C25 C26 122.0(7) . .
C21 C26 C25 120.6(7) . .
C36 C31 C32 118.1(6) . .
C36 C31 N3 120.8(6) . .
C32 C31 N3 121.1(6) . .
C33 C32 C31 119.9(7) . .
C34 C33 C32 122.0(7) . .
C33 C34 C35 118.3(6) . .
C33 C34 C37 121.4(7) . .
C35 C34 C37 120.3(7) . .
C36 C35 C34 120.4(7) . .
C35 C36 C31 121.3(6) . .
C42 C41 C46 118.7(7) . .
C42 C41 N4 120.8(6) . .
C46 C41 N4 120.5(7) . .
C41 C42 C43 121.2(8) . .
C44 C43 C42 120.2(9) . .
C43 C44 C45 118.0(8) . .
C43 C44 C47 119.2(11) . .
C45 C44 C47 122.7(10) . .
C46 C45 C44 122.0(9) . .
C45 C46 C41 119.8(8) . .
O50 C52 C53 104.6(6) . .
C53 C53 C52 103.2(5) 2 .
O60 C62 C63* 106.4(7) . .
O60 C62 C63 104.9(7) . .
C64 C63 C62 103.0(16) . .
C63 C64 C65 102.0(14) . .
C62 C63* C64* 101.9(10) . .
C65 C64* C63* 101.9(10) . .
O60 C65 C64* 103.5(7) . .
O60 C65 C64 101.6(7) . .
O70 C72 C73 105.1(5) . .
C72 C73 C74 101.9(6) . .
C75 C74 C73 102.4(5) . .
O70 C75 C74 106.1(5) . .
O80 C82 C83 105.5(6) . .
C82 C83 C83 100.2(5) . 2
C222 C221 C226 120.6(7) . .
C222 C221 S2 119.9(6) . .
C226 C221 S2 119.5(6) . .
C223 C222 C221 119.1(8) . .
C223 C222 C227 118.7(8) . .
C221 C222 C227 122.0(7) . .
C224 C223 C222 119.9(8) . .
C225 C224 C223 120.3(8) . .
C224 C225 C226 121.9(9) . .
C225 C226 C221 118.1(8) . .
C225 C226 C338 119.4(8) . .
C221 C226 C338 122.4(7) . .
C336 C331 C332 120.7(7) . .
C336 C331 S3 121.3(6) . .
C332 C331 S3 117.9(7) . .
C333 C332 C331 118.8(9) . .
C333 C332 C337 119.9(9) . .
C331 C332 C337 121.3(8) . .
C334 C333 C332 121.1(9) . .
C333 C334 C335 120.6(9) . .
C334 C335 C336 119.5(9) . .
C331 C336 C335 119.2(8) . .
C331 C336 C339 122.4(8) . .
C335 C336 C339 118.5(9) . .
C442 C441 C446 121.1(7) . .
C442 C441 S4 120.0(5) . .
C446 C441 S4 118.8(6) . .
C443 C442 C441 118.0(7) . .
C443 C442 C447 120.1(7) . .
C441 C442 C447 122.0(6) . .
C444 C443 C442 121.5(8) . .
C445 C444 C443 118.7(8) . .
C444 C445 C446 123.2(8) . .
C445 C446 C441 117.5(8) . .
C445 C446 C448 121.0(8) . .
C441 C446 C448 121.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 1.940(6) .
Fe1 N3 1.942(5) .
Fe1 N2 2.006(5) .
Fe1 N4 2.034(5) .
Fe1 Fe2 2.6237(14) .
Fe1 Fe4 2.6365(13) .
Fe1 Fe3 2.8113(13) .
Fe2 N4 1.940(5) .
Fe2 N3 1.992(5) .
Fe2 N1 2.001(5) .
Fe2 S2 2.246(2) .
Fe2 Fe3 2.5929(13) .
Fe2 Fe4 2.7002(13) .
Fe3 N1 1.927(5) .
Fe3 N4 2.006(5) .
Fe3 N2 2.007(5) .
Fe3 S3 2.242(2) .
Fe3 Fe4 2.6079(12) .
Fe4 N2 1.960(5) .
Fe4 N1 1.985(5) .
Fe4 N3 1.988(5) .
Fe4 S4 2.257(2) .
Fe5 O50 2.117(6) .
Fe5 O80 2.129(6) .
Fe5 O70 2.147(4) 2
Fe5 O70 2.148(4) .
Fe5 O60 2.159(4) 2
Fe5 O60 2.159(4) .
N1 C11 1.399(8) .
N2 C21 1.413(8) .
N3 C31 1.419(7) .
N4 C41 1.398(8) .
N11 Si1 1.676(6) .
N11 Si2 1.763(6) .
S2 C221 1.774(7) .
S3 C331 1.769(8) .
S4 C441 1.787(7) .
Si1 C111 1.860(9) .
Si1 C112 1.886(10) .
Si1 C113 1.887(9) .
Si2 C121 1.838(8) .
Si2 C123 1.873(8) .
Si2 C122 1.888(8) .
O50 C52 1.455(8) 2
O50 C52 1.455(8) .
O60 C62 1.447(7) .
O60 C65 1.466(7) .
O70 C75 1.458(7) .
O70 C72 1.470(7) .
O80 C82 1.413(8) 2
O80 C82 1.413(8) .
C4 C5 1.45(6) .
C4 C3 1.46(6) .
C4* C3 1.38(7) .
C4* C5 1.58(7) .
C3 C2 1.489(12) .
C5 O1 1.410(10) .
C2 O1 1.419(10) .
C11 C12 1.392(9) .
C11 C16 1.393(9) .
C12 C13 1.386(9) .
C13 C14 1.375(10) .
C14 C15 1.384(10) .
C14 C17 1.502(10) .
C15 C16 1.379(9) .
C21 C22 1.373(9) .
C21 C26 1.383(9) .
C22 C23 1.383(9) .
C23 C24 1.362(10) .
C24 C25 1.359(10) .
C24 C27 1.521(10) .
C25 C26 1.389(10) .
C31 C36 1.387(9) .
C31 C32 1.408(9) .
C32 C33 1.377(9) .
C33 C34 1.370(10) .
C34 C35 1.402(9) .
C34 C37 1.525(9) .
C35 C36 1.377(9) .
C41 C42 1.367(10) .
C41 C46 1.387(9) .
C42 C43 1.400(10) .
C43 C44 1.374(12) .
C44 C45 1.382(12) .
C44 C47 1.531(11) .
C45 C46 1.378(11) .
C52 C53 1.507(10) .
C53 C53 1.46(2) 2
C62 C63* 1.509(13) .
C62 C63 1.52(2) .
C63 C64 1.41(3) .
C64 C65 1.57(2) .
C63* C64* 1.522(14) .
C64* C65 1.493(12) .
C72 C73 1.505(9) .
C73 C74 1.515(9) .
C74 C75 1.499(8) .
C82 C83 1.491(9) .
C83 C83 1.513(13) 2
C221 C222 1.398(10) .
C221 C226 1.400(10) .
C222 C223 1.395(11) .
C222 C227 1.513(10) .
C223 C224 1.378(12) .
C224 C225 1.365(12) .
C225 C226 1.377(10) .
C226 C338 1.497(10) .
C331 C336 1.387(10) .
C331 C332 1.399(10) .
C332 C333 1.372(11) .
C332 C337 1.494(11) .
C333 C334 1.365(12) .
C334 C335 1.389(12) .
C335 C336 1.392(11) .
C336 C339 1.505(10) .
C441 C442 1.395(9) .
C441 C446 1.402(9) .
C442 C443 1.383(10) .
C442 C447 1.496(9) .
C443 C444 1.382(11) .
C444 C445 1.354(12) .
C445 C446 1.367(11) .
C446 C448 1.516(11) .
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
N11 Fe1 Fe2 N4 105.6(4) . .
N3 Fe1 Fe2 N4 177.0(3) . .
N2 Fe1 Fe2 N4 -87.2(2) . .
N4 Fe1 Fe2 N4 0.0 . .
Fe4 Fe1 Fe2 N4 -124.9(2) . .
Fe3 Fe1 Fe2 N4 -57.6(2) . .
N11 Fe1 Fe2 N3 -71.4(4) . .
N3 Fe1 Fe2 N3 0.0 . .
N2 Fe1 Fe2 N3 95.8(3) . .
N4 Fe1 Fe2 N3 -177.0(3) . .
Fe4 Fe1 Fe2 N3 58.1(2) . .
Fe3 Fe1 Fe2 N3 125.4(2) . .
N11 Fe1 Fe2 N1 -160.0(4) . .
N3 Fe1 Fe2 N1 -88.6(2) . .
N2 Fe1 Fe2 N1 7.2(2) . .
N4 Fe1 Fe2 N1 94.4(2) . .
Fe4 Fe1 Fe2 N1 -30.47(14) . .
Fe3 Fe1 Fe2 N1 36.83(13) . .
N11 Fe1 Fe2 S2 -4.1(4) . .
N3 Fe1 Fe2 S2 67.3(2) . .
N2 Fe1 Fe2 S2 163.1(2) . .
N4 Fe1 Fe2 S2 -109.7(2) . .
Fe4 Fe1 Fe2 S2 125.44(12) . .
Fe3 Fe1 Fe2 S2 -167.26(12) . .
N11 Fe1 Fe2 Fe3 163.2(3) . .
N3 Fe1 Fe2 Fe3 -125.4(2) . .
N2 Fe1 Fe2 Fe3 -29.67(15) . .
N4 Fe1 Fe2 Fe3 57.6(2) . .
Fe4 Fe1 Fe2 Fe3 -67.30(4) . .
Fe3 Fe1 Fe2 Fe3 0.0 . .
N11 Fe1 Fe2 Fe4 -129.5(3) . .
N3 Fe1 Fe2 Fe4 -58.1(2) . .
N2 Fe1 Fe2 Fe4 37.63(15) . .
N4 Fe1 Fe2 Fe4 124.9(2) . .
Fe4 Fe1 Fe2 Fe4 0.0 . .
Fe3 Fe1 Fe2 Fe4 67.30(4) . .
N4 Fe2 Fe3 N1 -176.1(3) . .
N3 Fe2 Fe3 N1 89.0(2) . .
N1 Fe2 Fe3 N1 0.0 . .
S2 Fe2 Fe3 N1 -68.0(2) . .
Fe1 Fe2 Fe3 N1 126.0(2) . .
Fe4 Fe2 Fe3 N1 58.2(2) . .
N4 Fe2 Fe3 N4 0.0 . .
N3 Fe2 Fe3 N4 -94.9(2) . .
N1 Fe2 Fe3 N4 176.1(3) . .
S2 Fe2 Fe3 N4 108.1(2) . .
Fe1 Fe2 Fe3 N4 -57.9(2) . .
Fe4 Fe2 Fe3 N4 -125.7(2) . .
N4 Fe2 Fe3 N2 87.6(2) . .
N3 Fe2 Fe3 N2 -7.4(2) . .
N1 Fe2 Fe3 N2 -96.4(2) . .
S2 Fe2 Fe3 N2 -164.3(2) . .
Fe1 Fe2 Fe3 N2 29.69(15) . .
Fe4 Fe2 Fe3 N2 -38.13(15) . .
N4 Fe2 Fe3 S3 -98.7(2) . .
N3 Fe2 Fe3 S3 166.4(2) . .
N1 Fe2 Fe3 S3 77.4(2) . .
S2 Fe2 Fe3 S3 9.4(2) . .
Fe1 Fe2 Fe3 S3 -156.55(12) . .
Fe4 Fe2 Fe3 S3 135.64(13) . .
N4 Fe2 Fe3 Fe4 125.7(2) . .
N3 Fe2 Fe3 Fe4 30.8(2) . .
N1 Fe2 Fe3 Fe4 -58.2(2) . .
S2 Fe2 Fe3 Fe4 -126.19(13) . .
Fe1 Fe2 Fe3 Fe4 67.81(4) . .
Fe4 Fe2 Fe3 Fe4 0.0 . .
N4 Fe2 Fe3 Fe1 57.9(2) . .
N3 Fe2 Fe3 Fe1 -37.0(2) . .
N1 Fe2 Fe3 Fe1 -126.0(2) . .
S2 Fe2 Fe3 Fe1 166.00(14) . .
Fe1 Fe2 Fe3 Fe1 0.0 . .
Fe4 Fe2 Fe3 Fe1 -67.81(4) . .
N11 Fe1 Fe3 N1 164.4(4) . .
N3 Fe1 Fe3 N1 -0.3(2) . .
N2 Fe1 Fe3 N1 97.9(3) . .
N4 Fe1 Fe3 N1 -98.4(3) . .
Fe2 Fe1 Fe3 N1 -38.3(2) . .
Fe4 Fe1 Fe3 N1 37.2(2) . .
N11 Fe1 Fe3 N4 -97.1(5) . .
N3 Fe1 Fe3 N4 98.1(3) . .
N2 Fe1 Fe3 N4 -163.7(3) . .
N4 Fe1 Fe3 N4 0.0 . .
Fe2 Fe1 Fe3 N4 60.2(2) . .
Fe4 Fe1 Fe3 N4 135.7(2) . .
N11 Fe1 Fe3 N2 66.6(5) . .
N3 Fe1 Fe3 N2 -98.2(3) . .
N2 Fe1 Fe3 N2 0.0 . .
N4 Fe1 Fe3 N2 163.7(3) . .
Fe2 Fe1 Fe3 N2 -136.1(2) . .
Fe4 Fe1 Fe3 N2 -60.6(2) . .
N11 Fe1 Fe3 S3 -6.8(5) . .
N3 Fe1 Fe3 S3 -171.6(2) . .
N2 Fe1 Fe3 S3 -73.4(3) . .
N4 Fe1 Fe3 S3 90.3(3) . .
Fe2 Fe1 Fe3 S3 150.5(2) . .
Fe4 Fe1 Fe3 S3 -134.0(2) . .
N11 Fe1 Fe3 Fe2 -157.3(4) . .
N3 Fe1 Fe3 Fe2 37.9(2) . .
N2 Fe1 Fe3 Fe2 136.1(2) . .
N4 Fe1 Fe3 Fe2 -60.2(2) . .
Fe2 Fe1 Fe3 Fe2 0.0 . .
Fe4 Fe1 Fe3 Fe2 75.50(4) . .
N11 Fe1 Fe3 Fe4 127.2(4) . .
N3 Fe1 Fe3 Fe4 -37.6(2) . .
N2 Fe1 Fe3 Fe4 60.6(2) . .
N4 Fe1 Fe3 Fe4 -135.7(2) . .
Fe2 Fe1 Fe3 Fe4 -75.50(4) . .
Fe4 Fe1 Fe3 Fe4 0.0 . .
N1 Fe3 Fe4 N2 176.5(3) . .
N4 Fe3 Fe4 N2 -87.0(3) . .
N2 Fe3 Fe4 N2 0.0 . .
S3 Fe3 Fe4 N2 93.2(2) . .
Fe2 Fe3 Fe4 N2 -124.2(2) . .
Fe1 Fe3 Fe4 N2 -56.6(2) . .
N1 Fe3 Fe4 N1 0.0 . .
N4 Fe3 Fe4 N1 96.5(3) . .
N2 Fe3 Fe4 N1 -176.5(3) . .
S3 Fe3 Fe4 N1 -83.3(2) . .
Fe2 Fe3 Fe4 N1 59.3(2) . .
Fe1 Fe3 Fe4 N1 126.9(2) . .
N1 Fe3 Fe4 N3 -90.2(2) . .
N4 Fe3 Fe4 N3 6.3(2) . .
N2 Fe3 Fe4 N3 93.4(3) . .
S3 Fe3 Fe4 N3 -173.5(2) . .
Fe2 Fe3 Fe4 N3 -30.8(2) . .
Fe1 Fe3 Fe4 N3 36.7(2) . .
N1 Fe3 Fe4 S4 88.9(2) . .
N4 Fe3 Fe4 S4 -174.6(2) . .
N2 Fe3 Fe4 S4 -87.6(2) . .
S3 Fe3 Fe4 S4 5.6(2) . .
Fe2 Fe3 Fe4 S4 148.26(11) . .
Fe1 Fe3 Fe4 S4 -144.17(11) . .
N1 Fe3 Fe4 Fe1 -126.9(2) . .
N4 Fe3 Fe4 Fe1 -30.4(2) . .
N2 Fe3 Fe4 Fe1 56.6(2) . .
S3 Fe3 Fe4 Fe1 149.77(12) . .
Fe2 Fe3 Fe4 Fe1 -67.57(4) . .
Fe1 Fe3 Fe4 Fe1 0.0 . .
N1 Fe3 Fe4 Fe2 -59.3(2) . .
N4 Fe3 Fe4 Fe2 37.1(2) . .
N2 Fe3 Fe4 Fe2 124.2(2) . .
S3 Fe3 Fe4 Fe2 -142.66(12) . .
Fe2 Fe3 Fe4 Fe2 0.0 . .
Fe1 Fe3 Fe4 Fe2 67.57(4) . .
N11 Fe1 Fe4 N2 -94.0(4) . .
N3 Fe1 Fe4 N2 -177.0(3) . .
N2 Fe1 Fe4 N2 0.0 . .
N4 Fe1 Fe4 N2 87.3(2) . .
Fe2 Fe1 Fe4 N2 124.3(2) . .
Fe3 Fe1 Fe4 N2 57.4(2) . .
N11 Fe1 Fe4 N1 172.4(3) . .
N3 Fe1 Fe4 N1 89.5(2) . .
N2 Fe1 Fe4 N1 -93.6(2) . .
N4 Fe1 Fe4 N1 -6.3(2) . .
Fe2 Fe1 Fe4 N1 30.75(15) . .
Fe3 Fe1 Fe4 N1 -36.20(15) . .
N11 Fe1 Fe4 N3 83.0(4) . .
N3 Fe1 Fe4 N3 0.0 . .
N2 Fe1 Fe4 N3 177.0(3) . .
N4 Fe1 Fe4 N3 -95.7(2) . .
Fe2 Fe1 Fe4 N3 -58.7(2) . .
Fe3 Fe1 Fe4 N3 -125.6(2) . .
N11 Fe1 Fe4 S4 -7.5(3) . .
N3 Fe1 Fe4 S4 -90.5(2) . .
N2 Fe1 Fe4 S4 86.4(2) . .
N4 Fe1 Fe4 S4 173.7(2) . .
Fe2 Fe1 Fe4 S4 -149.23(11) . .
Fe3 Fe1 Fe4 S4 143.82(11) . .
N11 Fe1 Fe4 Fe3 -151.4(3) . .
N3 Fe1 Fe4 Fe3 125.6(2) . .
N2 Fe1 Fe4 Fe3 -57.4(2) . .
N4 Fe1 Fe4 Fe3 29.9(2) . .
Fe2 Fe1 Fe4 Fe3 66.95(4) . .
Fe3 Fe1 Fe4 Fe3 0.0 . .
N11 Fe1 Fe4 Fe2 141.7(3) . .
N3 Fe1 Fe4 Fe2 58.7(2) . .
N2 Fe1 Fe4 Fe2 -124.3(2) . .
N4 Fe1 Fe4 Fe2 -37.0(2) . .
Fe2 Fe1 Fe4 Fe2 0.0 . .
Fe3 Fe1 Fe4 Fe2 -66.95(4) . .
N4 Fe2 Fe4 N2 0.6(2) . .
N3 Fe2 Fe4 N2 -97.0(3) . .
N1 Fe2 Fe4 N2 97.9(2) . .
S2 Fe2 Fe4 N2 -177.4(2) . .
Fe3 Fe2 Fe4 N2 39.12(15) . .
Fe1 Fe2 Fe4 N2 -38.62(15) . .
N4 Fe2 Fe4 N1 -97.3(2) . .
N3 Fe2 Fe4 N1 165.1(3) . .
N1 Fe2 Fe4 N1 0.0 . .
S2 Fe2 Fe4 N1 84.7(2) . .
Fe3 Fe2 Fe4 N1 -58.8(2) . .
Fe1 Fe2 Fe4 N1 -136.5(2) . .
N4 Fe2 Fe4 N3 97.5(3) . .
N3 Fe2 Fe4 N3 0.0 . .
N1 Fe2 Fe4 N3 -165.1(3) . .
S2 Fe2 Fe4 N3 -80.4(2) . .
Fe3 Fe2 Fe4 N3 136.1(2) . .
Fe1 Fe2 Fe4 N3 58.4(2) . .
N4 Fe2 Fe4 S4 -178.8(2) . .
N3 Fe2 Fe4 S4 83.6(2) . .
N1 Fe2 Fe4 S4 -81.5(2) . .
S2 Fe2 Fe4 S4 3.2(2) . .
Fe3 Fe2 Fe4 S4 -140.29(13) . .
Fe1 Fe2 Fe4 S4 141.97(13) . .
N4 Fe2 Fe4 Fe3 -38.55(15) . .
N3 Fe2 Fe4 Fe3 -136.1(2) . .
N1 Fe2 Fe4 Fe3 58.8(2) . .
S2 Fe2 Fe4 Fe3 143.49(10) . .
Fe3 Fe2 Fe4 Fe3 0.0 . .
Fe1 Fe2 Fe4 Fe3 -77.74(4) . .
N4 Fe2 Fe4 Fe1 39.18(15) . .
N3 Fe2 Fe4 Fe1 -58.4(2) . .
N1 Fe2 Fe4 Fe1 136.5(2) . .
S2 Fe2 Fe4 Fe1 -138.77(10) . .
Fe3 Fe2 Fe4 Fe1 77.74(4) . .
Fe1 Fe2 Fe4 Fe1 0.0 . .
N4 Fe3 N1 C11 130.1(6) . .
N2 Fe3 N1 C11 -138.2(6) . .
S3 Fe3 N1 C11 -8.2(7) . .
Fe2 Fe3 N1 C11 133.1(7) . .
Fe4 Fe3 N1 C11 -140.9(7) . .
Fe1 Fe3 N1 C11 176.3(6) . .
N4 Fe3 N1 Fe4 -89.0(2) . .
N2 Fe3 N1 Fe4 2.6(2) . .
S3 Fe3 N1 Fe4 132.72(13) . .
Fe2 Fe3 N1 Fe4 -86.1(2) . .
Fe4 Fe3 N1 Fe4 0.0 . .
Fe1 Fe3 N1 Fe4 -42.77(14) . .
N4 Fe3 N1 Fe2 -2.9(2) . .
N2 Fe3 N1 Fe2 88.7(2) . .
S3 Fe3 N1 Fe2 -141.22(12) . .
Fe2 Fe3 N1 Fe2 0.0 . .
Fe4 Fe3 N1 Fe2 86.1(2) . .
Fe1 Fe3 N1 Fe2 43.28(13) . .
N2 Fe4 N1 C11 145.9(5) . .
N3 Fe4 N1 C11 -117.4(5) . .
S4 Fe4 N1 C11 15.3(6) . .
Fe3 Fe4 N1 C11 148.6(6) . .
Fe1 Fe4 N1 C11 -164.7(5) . .
Fe2 Fe4 N1 C11 -128.4(6) . .
N2 Fe4 N1 Fe3 -2.7(2) . .
N3 Fe4 N1 Fe3 94.0(2) . .
S4 Fe4 N1 Fe3 -133.30(12) . .
Fe3 Fe4 N1 Fe3 0.0 . .
Fe1 Fe4 N1 Fe3 46.72(15) . .
Fe2 Fe4 N1 Fe3 83.1(2) . .
N2 Fe4 N1 Fe2 -85.8(2) . .
N3 Fe4 N1 Fe2 10.9(2) . .
S4 Fe4 N1 Fe2 143.64(11) . .
Fe3 Fe4 N1 Fe2 -83.1(2) . .
Fe1 Fe4 N1 Fe2 -36.35(15) . .
Fe2 Fe4 N1 Fe2 0.0 . .
N4 Fe2 N1 C11 -141.6(4) . .
N3 Fe2 N1 C11 120.3(5) . .
S2 Fe2 N1 C11 2.8(5) . .
Fe3 Fe2 N1 C11 -144.6(5) . .
Fe1 Fe2 N1 C11 167.8(4) . .
Fe4 Fe2 N1 C11 131.2(5) . .
N4 Fe2 N1 Fe3 3.0(2) . .
N3 Fe2 N1 Fe3 -95.0(2) . .
S2 Fe2 N1 Fe3 147.46(11) . .
Fe3 Fe2 N1 Fe3 0.0 . .
Fe1 Fe2 N1 Fe3 -47.61(14) . .
Fe4 Fe2 N1 Fe3 -84.2(2) . .
N4 Fe2 N1 Fe4 87.2(2) . .
N3 Fe2 N1 Fe4 -10.9(2) . .
S2 Fe2 N1 Fe4 -128.38(13) . .
Fe3 Fe2 N1 Fe4 84.2(2) . .
Fe1 Fe2 N1 Fe4 36.55(15) . .
Fe4 Fe2 N1 Fe4 0.0 . .
N1 Fe4 N2 C21 -128.8(6) . .
N3 Fe4 N2 C21 136.5(6) . .
S4 Fe4 N2 C21 3.4(7) . .
Fe3 Fe4 N2 C21 -131.4(7) . .
Fe1 Fe4 N2 C21 138.7(7) . .
Fe2 Fe4 N2 C21 -176.3(6) . .
N1 Fe4 N2 Fe1 92.5(2) . .
N3 Fe4 N2 Fe1 -2.2(2) . .
S4 Fe4 N2 Fe1 -135.34(12) . .
Fe3 Fe4 N2 Fe1 89.9(2) . .
Fe1 Fe4 N2 Fe1 0.0 . .
Fe2 Fe4 N2 Fe1 45.01(14) . .
N1 Fe4 N2 Fe3 2.6(2) . .
N3 Fe4 N2 Fe3 -92.1(2) . .
S4 Fe4 N2 Fe3 134.80(12) . .
Fe3 Fe4 N2 Fe3 0.0 . .
Fe1 Fe4 N2 Fe3 -89.9(2) . .
Fe2 Fe4 N2 Fe3 -44.85(14) . .
N11 Fe1 N2 C21 -21.7(6) . .
N3 Fe1 N2 C21 -144.2(5) . .
N4 Fe1 N2 C21 119.7(5) . .
Fe2 Fe1 N2 C21 166.8(5) . .
Fe4 Fe1 N2 C21 -146.5(6) . .
Fe3 Fe1 N2 C21 131.3(6) . .
N11 Fe1 N2 Fe4 124.8(3) . .
N3 Fe1 N2 Fe4 2.3(2) . .
N4 Fe1 N2 Fe4 -93.8(2) . .
Fe2 Fe1 N2 Fe4 -46.75(14) . .
Fe4 Fe1 N2 Fe4 0.0 . .
Fe3 Fe1 N2 Fe4 -82.3(2) . .
N11 Fe1 N2 Fe3 -153.0(2) . .
N3 Fe1 N2 Fe3 84.6(2) . .
N4 Fe1 N2 Fe3 -11.6(2) . .
Fe2 Fe1 N2 Fe3 35.5(2) . .
Fe4 Fe1 N2 Fe3 82.3(2) . .
Fe3 Fe1 N2 Fe3 0.0 . .
N1 Fe3 N2 C21 140.2(5) . .
N4 Fe3 N2 C21 -122.0(5) . .
S3 Fe3 N2 C21 14.5(6) . .
Fe2 Fe3 N2 C21 -169.7(5) . .
Fe4 Fe3 N2 C21 142.9(6) . .
Fe1 Fe3 N2 C21 -133.7(6) . .
N1 Fe3 N2 Fe4 -2.7(2) . .
N4 Fe3 N2 Fe4 95.1(2) . .
S3 Fe3 N2 Fe4 -128.40(13) . .
Fe2 Fe3 N2 Fe4 47.36(15) . .
Fe4 Fe3 N2 Fe4 0.0 . .
Fe1 Fe3 N2 Fe4 83.4(2) . .
N1 Fe3 N2 Fe1 -86.1(2) . .
N4 Fe3 N2 Fe1 11.7(2) . .
S3 Fe3 N2 Fe1 148.21(12) . .
Fe2 Fe3 N2 Fe1 -36.0(2) . .
Fe4 Fe3 N2 Fe1 -83.4(2) . .
Fe1 Fe3 N2 Fe1 0.0 . .
N11 Fe1 N3 C31 11.9(6) . .
N2 Fe1 N3 C31 139.6(5) . .
N4 Fe1 N3 C31 -129.9(5) . .
Fe2 Fe1 N3 C31 -132.1(6) . .
Fe4 Fe1 N3 C31 141.8(6) . .
Fe3 Fe1 N3 C31 -175.1(5) . .
N11 Fe1 N3 Fe4 -130.0(2) . .
N2 Fe1 N3 Fe4 -2.3(2) . .
N4 Fe1 N3 Fe4 88.2(2) . .
Fe2 Fe1 N3 Fe4 86.0(2) . .
Fe4 Fe1 N3 Fe4 0.0 . .
Fe3 Fe1 N3 Fe4 43.02(13) . .
N11 Fe1 N3 Fe2 144.0(2) . .
N2 Fe1 N3 Fe2 -88.3(2) . .
N4 Fe1 N3 Fe2 2.2(2) . .
Fe2 Fe1 N3 Fe2 0.0 . .
Fe4 Fe1 N3 Fe2 -86.0(2) . .
Fe3 Fe1 N3 Fe2 -43.02(14) . .
N2 Fe4 N3 C31 -132.5(6) . .
N1 Fe4 N3 C31 130.2(6) . .
S4 Fe4 N3 C31 -1.8(6) . .
Fe3 Fe4 N3 C31 177.5(5) . .
Fe1 Fe4 N3 C31 -134.8(6) . .
Fe2 Fe4 N3 C31 141.1(7) . .
N2 Fe4 N3 Fe1 2.3(2) . .
N1 Fe4 N3 Fe1 -95.0(2) . .
S4 Fe4 N3 Fe1 133.04(12) . .
Fe3 Fe4 N3 Fe1 -47.64(15) . .
Fe1 Fe4 N3 Fe1 0.0 . .
Fe2 Fe4 N3 Fe1 -84.1(2) . .
N2 Fe4 N3 Fe2 86.4(2) . .
N1 Fe4 N3 Fe2 -11.0(2) . .
S4 Fe4 N3 Fe2 -142.90(11) . .
Fe3 Fe4 N3 Fe2 36.4(2) . .
Fe1 Fe4 N3 Fe2 84.1(2) . .
Fe2 Fe4 N3 Fe2 0.0 . .
N4 Fe2 N3 C31 127.5(5) . .
N1 Fe2 N3 C31 -134.6(5) . .
S2 Fe2 N3 C31 -15.1(6) . .
Fe3 Fe2 N3 C31 177.8(5) . .
Fe1 Fe2 N3 C31 129.8(6) . .
Fe4 Fe2 N3 C31 -145.5(6) . .
N4 Fe2 N3 Fe1 -2.3(2) . .
N1 Fe2 N3 Fe1 95.6(2) . .
S2 Fe2 N3 Fe1 -144.82(12) . .
Fe3 Fe2 N3 Fe1 48.0(2) . .
Fe1 Fe2 N3 Fe1 0.0 . .
Fe4 Fe2 N3 Fe1 84.7(2) . .
N4 Fe2 N3 Fe4 -87.1(2) . .
N1 Fe2 N3 Fe4 10.9(2) . .
S2 Fe2 N3 Fe4 130.44(13) . .
Fe3 Fe2 N3 Fe4 -36.7(2) . .
Fe1 Fe2 N3 Fe4 -84.7(2) . .
Fe4 Fe2 N3 Fe4 0.0 . .
N3 Fe2 N4 C41 -137.9(7) . .
N1 Fe2 N4 C41 127.7(7) . .
S2 Fe2 N4 C41 -7.1(8) . .
Fe3 Fe2 N4 C41 130.6(7) . .
Fe1 Fe2 N4 C41 -140.2(7) . .
Fe4 Fe2 N4 C41 174.8(6) . .
N3 Fe2 N4 Fe3 91.4(2) . .
N1 Fe2 N4 Fe3 -2.9(2) . .
S2 Fe2 N4 Fe3 -137.76(14) . .
Fe3 Fe2 N4 Fe3 0.0 . .
Fe1 Fe2 N4 Fe3 89.2(2) . .
Fe4 Fe2 N4 Fe3 44.20(13) . .
N3 Fe2 N4 Fe1 2.2(2) . .
N1 Fe2 N4 Fe1 -92.1(2) . .
S2 Fe2 N4 Fe1 133.05(14) . .
Fe3 Fe2 N4 Fe1 -89.2(2) . .
Fe1 Fe2 N4 Fe1 0.0 . .
Fe4 Fe2 N4 Fe1 -44.99(14) . .
N1 Fe3 N4 C41 -143.5(5) . .
N2 Fe3 N4 C41 119.1(5) . .
S3 Fe3 N4 C41 -13.0(6) . .
Fe2 Fe3 N4 C41 -146.5(6) . .
Fe4 Fe3 N4 C41 167.2(5) . .
Fe1 Fe3 N4 C41 130.7(6) . .
N1 Fe3 N4 Fe2 3.0(2) . .
N2 Fe3 N4 Fe2 -94.3(2) . .
S3 Fe3 N4 Fe2 133.53(14) . .
Fe2 Fe3 N4 Fe2 0.0 . .
Fe4 Fe3 N4 Fe2 -46.29(14) . .
Fe1 Fe3 N4 Fe2 -82.8(2) . .
N1 Fe3 N4 Fe1 85.8(2) . .
N2 Fe3 N4 Fe1 -11.6(2) . .
S3 Fe3 N4 Fe1 -143.70(13) . .
Fe2 Fe3 N4 Fe1 82.8(2) . .
Fe4 Fe3 N4 Fe1 36.5(2) . .
Fe1 Fe3 N4 Fe1 0.0 . .
N11 Fe1 N4 C41 18.2(7) . .
N3 Fe1 N4 C41 148.4(5) . .
N2 Fe1 N4 C41 -115.4(5) . .
Fe2 Fe1 N4 C41 150.6(6) . .
Fe4 Fe1 N4 C41 -163.0(5) . .
Fe3 Fe1 N4 C41 -127.0(6) . .
N11 Fe1 N4 Fe2 -132.4(3) . .
N3 Fe1 N4 Fe2 -2.3(2) . .
N2 Fe1 N4 Fe2 93.9(2) . .
Fe2 Fe1 N4 Fe2 0.0 . .
Fe4 Fe1 N4 Fe2 46.37(15) . .
Fe3 Fe1 N4 Fe2 82.3(2) . .
N11 Fe1 N4 Fe3 145.3(3) . .
N3 Fe1 N4 Fe3 -84.6(2) . .
N2 Fe1 N4 Fe3 11.6(2) . .
Fe2 Fe1 N4 Fe3 -82.3(2) . .
Fe4 Fe1 N4 Fe3 -36.0(2) . .
Fe3 Fe1 N4 Fe3 0.0 . .
N3 Fe1 N11 Si1 -115.6(4) . .
N2 Fe1 N11 Si1 130.8(4) . .
N4 Fe1 N11 Si1 8.2(7) . .
Fe2 Fe1 N11 Si1 -64.3(6) . .
Fe4 Fe1 N11 Si1 -170.1(3) . .
Fe3 Fe1 N11 Si1 81.1(6) . .
N3 Fe1 N11 Si2 59.0(4) . .
N2 Fe1 N11 Si2 -54.6(5) . .
N4 Fe1 N11 Si2 -177.2(3) . .
Fe2 Fe1 N11 Si2 110.4(3) . .
Fe4 Fe1 N11 Si2 4.5(6) . .
Fe3 Fe1 N11 Si2 -104.3(5) . .
N4 Fe2 S2 C221 24.5(4) . .
N3 Fe2 S2 C221 149.9(3) . .
N1 Fe2 S2 C221 -104.3(3) . .
Fe3 Fe2 S2 C221 -55.1(3) . .
Fe1 Fe2 S2 C221 102.4(3) . .
Fe4 Fe2 S2 C221 -158.3(3) . .
N1 Fe3 S3 C331 132.7(3) . .
N4 Fe3 S3 C331 9.1(4) . .
N2 Fe3 S3 C331 -110.3(3) . .
Fe2 Fe3 S3 C331 77.0(3) . .
Fe4 Fe3 S3 C331 -171.1(3) . .
Fe1 Fe3 S3 C331 -57.0(4) . .
N2 Fe4 S4 C441 -128.6(3) . .
N1 Fe4 S4 C441 -8.3(3) . .
N3 Fe4 S4 C441 111.0(3) . .
Fe3 Fe4 S4 C441 -67.9(3) . .
Fe1 Fe4 S4 C441 171.6(3) . .
Fe2 Fe4 S4 C441 50.7(3) . .
Si2 N11 Si1 C111 -143.7(5) . .
Fe1 N11 Si1 C111 30.6(6) . .
Si2 N11 Si1 C112 94.9(6) . .
Fe1 N11 Si1 C112 -90.9(5) . .
Si2 N11 Si1 C113 -24.3(7) . .
Fe1 N11 Si1 C113 150.0(5) . .
Si1 N11 Si2 C121 67.0(6) . .
Fe1 N11 Si2 C121 -107.7(4) . .
Si1 N11 Si2 C123 -171.6(5) . .
Fe1 N11 Si2 C123 13.8(5) . .
Si1 N11 Si2 C122 -55.1(6) . .
Fe1 N11 Si2 C122 130.3(4) . .
O80 Fe5 O50 C52 -152.9(518) . 2
O70 Fe5 O50 C52 4.9(4) 2 2
O70 Fe5 O50 C52 -175.1(4) . 2
O60 Fe5 O50 C52 -84.2(4) 2 2
O60 Fe5 O50 C52 95.8(4) . 2
O80 Fe5 O50 C52 27.1(422) . .
O70 Fe5 O50 C52 -175.1(4) 2 .
O70 Fe5 O50 C52 4.9(4) . .
O60 Fe5 O50 C52 95.8(4) 2 .
O60 Fe5 O50 C52 -84.2(4) . .
O50 Fe5 O60 C62 6.0(5) . .
O80 Fe5 O60 C62 -174.0(5) . .
O70 Fe5 O60 C62 96.5(5) 2 .
O70 Fe5 O60 C62 -84.4(5) . .
O60 Fe5 O60 C62 -173.9(5) 2 .
O50 Fe5 O60 C65 -174.2(5) . .
O80 Fe5 O60 C65 5.8(5) . .
O70 Fe5 O60 C65 -83.7(5) 2 .
O70 Fe5 O60 C65 95.4(5) . .
O60 Fe5 O60 C65 5.9(5) 2 .
O50 Fe5 O70 C75 83.2(5) . .
O80 Fe5 O70 C75 -96.8(5) . .
O70 Fe5 O70 C75 -96.9(5) 2 .
O60 Fe5 O70 C75 -8.5(5) 2 .
O60 Fe5 O70 C75 174.8(5) . .
O50 Fe5 O70 C72 -100.4(5) . .
O80 Fe5 O70 C72 79.6(5) . .
O70 Fe5 O70 C72 79.5(5) 2 .
O60 Fe5 O70 C72 167.9(5) 2 .
O60 Fe5 O70 C72 -8.8(5) . .
O50 Fe5 O80 C82 163.4(528) . 2
O70 Fe5 O80 C82 5.6(4) 2 2
O70 Fe5 O80 C82 -174.4(4) . 2
O60 Fe5 O80 C82 94.7(4) 2 2
O60 Fe5 O80 C82 -85.3(4) . 2
O50 Fe5 O80 C82 -16.6(467) . .
O70 Fe5 O80 C82 -174.4(4) 2 .
O70 Fe5 O80 C82 5.6(4) . .
O60 Fe5 O80 C82 -85.3(4) 2 .
O60 Fe5 O80 C82 94.7(4) . .
C5 C4* C3 C4 64.2(114) . .
C5 C4* C3 C2 -11.9(57) . .
C5 C4 C3 C4* -85.7(135) . .
C5 C4 C3 C2 24.9(41) . .
C3 C4 C5 O1 -12.3(44) . .
C3 C4 C5 C4* 70.7(110) . .
C3 C4* C5 O1 25.2(55) . .
C3 C4* C5 C4 -78.1(122) . .
C4* C3 C2 O1 -5.2(40) . .
C4 C3 C2 O1 -29.0(27) . .
C4 C5 O1 C2 -6.5(28) . .
C4* C5 O1 C2 -29.1(35) . .
C3 C2 O1 C5 22.4(10) . .
Fe3 N1 C11 C12 -176.0(5) . .
Fe4 N1 C11 C12 55.3(8) . .
Fe2 N1 C11 C12 -55.8(7) . .
Fe3 N1 C11 C16 2.2(10) . .
Fe4 N1 C11 C16 -126.5(6) . .
Fe2 N1 C11 C16 122.3(6) . .
C16 C11 C12 C13 -1.1(10) . .
N1 C11 C12 C13 177.1(6) . .
C11 C12 C13 C14 -1.1(11) . .
C12 C13 C14 C15 2.3(10) . .
C12 C13 C14 C17 -178.5(7) . .
C13 C14 C15 C16 -1.4(11) . .
C17 C14 C15 C16 179.4(7) . .
C14 C15 C16 C11 -0.7(11) . .
C12 C11 C16 C15 2.0(10) . .
N1 C11 C16 C15 -176.2(6) . .
Fe4 N2 C21 C22 37.4(9) . .
Fe1 N2 C21 C22 163.2(5) . .
Fe3 N2 C21 C22 -80.4(7) . .
Fe4 N2 C21 C26 -143.4(6) . .
Fe1 N2 C21 C26 -17.7(8) . .
Fe3 N2 C21 C26 98.8(7) . .
C26 C21 C22 C23 0.9(10) . .
N2 C21 C22 C23 -179.9(6) . .
C21 C22 C23 C24 -1.4(11) . .
C22 C23 C24 C25 1.8(11) . .
C22 C23 C24 C27 -177.9(7) . .
C23 C24 C25 C26 -1.8(11) . .
C27 C24 C25 C26 178.0(7) . .
C22 C21 C26 C25 -0.9(10) . .
N2 C21 C26 C25 179.9(6) . .
C24 C25 C26 C21 1.4(11) . .
Fe1 N3 C31 C36 62.1(8) . .
Fe4 N3 C31 C36 -177.2(5) . .
Fe2 N3 C31 C36 -49.4(8) . .
Fe1 N3 C31 C32 -118.8(6) . .
Fe4 N3 C31 C32 1.9(9) . .
Fe2 N3 C31 C32 129.7(6) . .
C36 C31 C32 C33 -1.8(10) . .
N3 C31 C32 C33 179.1(6) . .
C31 C32 C33 C34 0.7(11) . .
C32 C33 C34 C35 0.6(11) . .
C32 C33 C34 C37 179.3(7) . .
C33 C34 C35 C36 -0.8(11) . .
C37 C34 C35 C36 -179.4(7) . .
C34 C35 C36 C31 -0.4(11) . .
C32 C31 C36 C35 1.6(10) . .
N3 C31 C36 C35 -179.2(6) . .
Fe2 N4 C41 C42 -0.9(11) . .
Fe3 N4 C41 C42 118.2(6) . .
Fe1 N4 C41 C42 -129.9(6) . .
Fe2 N4 C41 C46 179.0(5) . .
Fe3 N4 C41 C46 -61.9(7) . .
Fe1 N4 C41 C46 50.0(8) . .
C46 C41 C42 C43 -2.6(11) . .
N4 C41 C42 C43 177.3(6) . .
C41 C42 C43 C44 1.1(12) . .
C42 C43 C44 C45 0.8(13) . .
C42 C43 C44 C47 178.2(8) . .
C43 C44 C45 C46 -1.3(13) . .
C47 C44 C45 C46 -178.6(8) . .
C44 C45 C46 C41 -0.2(12) . .
C42 C41 C46 C45 2.1(10) . .
N4 C41 C46 C45 -177.8(6) . .
C52 O50 C52 C53 -12.2(4) 2 .
Fe5 O50 C52 C53 167.8(4) . .
O50 C52 C53 C53 32.3(10) . 2
C65 O60 C62 C63* -1.3(22) . .
Fe5 O60 C62 C63* 178.5(21) . .
C65 O60 C62 C63 9.3(15) . .
Fe5 O60 C62 C63 -170.9(14) . .
O60 C62 C63 C64 -34.8(26) . .
C63* C62 C63 C64 64.8(67) . .
C62 C63 C64 C65 44.2(26) . .
O60 C62 C63* C64* 25.8(26) . .
C63 C62 C63* C64* -57.5(49) . .
C62 C63* C64* C65 -40.1(25) . .
C62 O60 C65 C64* -24.4(16) . .
Fe5 O60 C65 C64* 155.7(15) . .
C62 O60 C65 C64 16.6(10) . .
Fe5 O60 C65 C64 -163.3(8) . .
C63* C64* C65 O60 39.8(19) . .
C63* C64* C65 C64 -52.3(16) . .
C63 C64 C65 O60 -38.4(22) . .
C63 C64 C65 C64* 58.8(19) . .
C75 O70 C72 C73 15.5(7) . .
Fe5 O70 C72 C73 -161.4(4) . .
O70 C72 C73 C74 -34.5(7) . .
C72 C73 C74 C75 40.1(7) . .
C72 O70 C75 C74 10.2(7) . .
Fe5 O70 C75 C74 -172.9(4) . .
C73 C74 C75 O70 -31.5(7) . .
C82 O80 C82 C83 -14.1(4) 2 .
Fe5 O80 C82 C83 165.9(4) . .
O80 C82 C83 C83 35.7(8) . 2
Fe2 S2 C221 C222 -91.5(6) . .
Fe2 S2 C221 C226 90.1(6) . .
C226 C221 C222 C223 -0.4(11) . .
S2 C221 C222 C223 -178.7(6) . .
C226 C221 C222 C227 -176.1(7) . .
S2 C221 C222 C227 5.6(10) . .
C221 C222 C223 C224 0.1(12) . .
C227 C222 C223 C224 176.0(8) . .
C222 C223 C224 C225 -0.9(14) . .
C223 C224 C225 C226 1.9(14) . .
C224 C225 C226 C221 -2.1(12) . .
C224 C225 C226 C338 -179.3(8) . .
C222 C221 C226 C225 1.3(11) . .
S2 C221 C226 C225 179.7(6) . .
C222 C221 C226 C338 178.5(7) . .
S2 C221 C226 C338 -3.2(10) . .
Fe3 S3 C331 C336 -75.6(6) . .
Fe3 S3 C331 C332 107.4(5) . .
C336 C331 C332 C333 0.0(11) . .
S3 C331 C332 C333 177.0(6) . .
C336 C331 C332 C337 179.5(8) . .
S3 C331 C332 C337 -3.4(10) . .
C331 C332 C333 C334 0.3(13) . .
C337 C332 C333 C334 -179.2(8) . .
C332 C333 C334 C335 0.5(14) . .
C333 C334 C335 C336 -1.6(13) . .
C332 C331 C336 C335 -1.1(11) . .
S3 C331 C336 C335 -178.1(5) . .
C332 C331 C336 C339 178.6(7) . .
S3 C331 C336 C339 1.6(10) . .
C334 C335 C336 C331 1.9(11) . .
C334 C335 C336 C339 -177.8(7) . .
Fe4 S4 C441 C442 78.5(6) . .
Fe4 S4 C441 C446 -105.1(5) . .
C446 C441 C442 C443 -2.0(10) . .
S4 C441 C442 C443 174.3(5) . .
C446 C441 C442 C447 177.2(6) . .
S4 C441 C442 C447 -6.5(9) . .
C441 C442 C443 C444 0.6(11) . .
C447 C442 C443 C444 -178.6(7) . .
C442 C443 C444 C445 0.4(12) . .
C443 C444 C445 C446 0.0(13) . .
C444 C445 C446 C441 -1.4(12) . .
C444 C445 C446 C448 178.4(8) . .
C442 C441 C446 C445 2.4(10) . .
S4 C441 C446 C445 -174.0(6) . .
C442 C441 C446 C448 -177.4(7) . .
S4 C441 C446 C448 6.2(9) . .
