# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_FeCObpy
_database_code_depnum_ccdc_archive 'CCDC 905661'
#TrackingRef '14642_web_deposit_cif_file_0_AnneKatherineJones_1349982703.FeCObpy.cif'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C17 H14 Fe2 N2 O4 S2'
_chemical_formula_sum            'C17 H14 Fe2 N2 O4 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         486.12
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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'
_cell_length_a                   31.260(3)
_cell_length_b                   7.5532(7)
_cell_length_c                   17.5720(17)
_cell_angle_alpha                90
_cell_angle_beta                 118.7770(10)
_cell_angle_gamma                90
_cell_volume                     3636.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6902
_cell_measurement_theta_min      2.3279
_cell_measurement_theta_max      27.5203
_cell_measurement_temperature    123.(2)
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.86
_exptl_special_details           
;
;
_diffrn_ambient_temperature      123.(2)
_diffrn_source                   ?
_diffrn_source_type              'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean 8.3330
_diffrn_reflns_number            14093
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total             3206
_reflns_number_gt                2985
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0542
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_number_reflns         3206
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+3.9578P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_iucr_refine_instructions_details 
;
TITL C2c in C2/c
CELL 0.71073 31.2603 7.5532 17.5720 90.000 118.777 90.000
ZERR 8.00 0.0031 0.0007 0.0017 0.000 0.001 0.000
LATT 7
SYMM -x, y, -z+1/2
SFAC C H N O S Fe
UNIT 136 112 16 32 16 16
L.S. 4
SHEL 999 0.84
ACTA
BOND $H
FMAP 2
PLAN -3
SIZE 0.085 0.155 0.385
TEMP -150.000
WGHT 0.028400 3.957800
FVAR 0.05864
FE1 6 0.126443 0.364811 0.249546 11.00000 0.01412 0.01648 =
0.01681 -0.00188 0.00793 -0.00121
FE2 6 0.089439 0.065807 0.255472 11.00000 0.01746 0.01684 =
0.01889 -0.00035 0.00870 -0.00077
S1 5 0.051524 0.332637 0.229570 11.00000 0.01537 0.01899 =
0.02202 -0.00070 0.00967 -0.00055
S2 5 0.107012 0.155601 0.149922 11.00000 0.01719 0.01973 =
0.01715 -0.00278 0.00788 -0.00072
O11 4 0.105559 0.653452 0.127113 11.00000 0.02579 0.02711 =
0.03000 0.00831 0.01122 -0.00059
O12 4 0.097242 0.086241 0.428144 11.00000 0.03979 0.04314 =
0.02329 0.00185 0.01657 0.00869
O13 4 0.013531 -0.210219 0.175230 11.00000 0.03216 0.02700 =
0.03324 -0.00531 0.01481 -0.01091
O14 4 0.179652 -0.140569 0.321417 11.00000 0.02297 0.02745 =
0.02751 0.00222 0.00975 0.00331
N1 3 0.148809 0.484271 0.362874 11.00000 0.02265 0.01692 =
0.02108 -0.00081 0.01336 -0.00260
N2 3 0.197825 0.321267 0.301336 11.00000 0.01802 0.01594 =
0.01806 0.00096 0.00878 -0.00162
C1 1 0.121048 0.574706 0.389587 11.00000 0.02796 0.02131 =
0.03205 -0.00369 0.02069 -0.00338
AFIX 43
H1 2 0.086918 0.582783 0.351496 11.00000 -1.20000
AFIX 0
C2 1 0.140181 0.655777 0.469826 11.00000 0.04480 0.02464 =
0.03630 -0.00712 0.02992 -0.00419
AFIX 43
H2 2 0.119438 0.717918 0.486168 11.00000 -1.20000
AFIX 0
C3 1 0.189704 0.645704 0.526053 11.00000 0.04883 0.03252 =
0.02226 -0.00730 0.01887 -0.00535
AFIX 43
H3 2 0.203474 0.698968 0.581864 11.00000 -1.20000
AFIX 0
C4 1 0.218790 0.556710 0.499541 11.00000 0.03197 0.02926 =
0.02061 -0.00333 0.00870 -0.00241
AFIX 43
H4 2 0.252992 0.548398 0.536951 11.00000 -1.20000
AFIX 0
C5 1 0.197706 0.479373 0.417773 11.00000 0.02318 0.01857 =
0.01973 0.00093 0.01017 -0.00201
C6 1 0.225680 0.390438 0.382130 11.00000 0.02092 0.01727 =
0.01882 0.00030 0.00793 -0.00195
C7 1 0.276446 0.380388 0.424403 11.00000 0.02112 0.02752 =
0.02463 -0.00317 0.00468 -0.00121
AFIX 43
H7 2 0.294981 0.430292 0.480618 11.00000 -1.20000
AFIX 0
C8 1 0.299812 0.297659 0.384408 11.00000 0.01618 0.03176 =
0.03437 0.00082 0.00729 0.00147
AFIX 43
H8 2 0.334422 0.291784 0.411999 11.00000 -1.20000
AFIX 0
C9 1 0.271532 0.223573 0.303147 11.00000 0.02225 0.02729 =
0.03063 0.00211 0.01564 0.00199
AFIX 43
H9 2 0.286499 0.163576 0.274574 11.00000 -1.20000
AFIX 0
C10 1 0.221393 0.237828 0.264131 11.00000 0.02046 0.02226 =
0.02127 0.00044 0.01134 -0.00029
AFIX 43
H10 2 0.202469 0.186497 0.208360 11.00000 -1.20000
AFIX 0
C11 1 0.116639 0.545167 0.180054 11.00000 0.01310 0.02293 =
0.02366 -0.00601 0.00916 -0.00389
C12 1 0.093917 0.077134 0.360108 11.00000 0.02081 0.02045 =
0.02736 0.00139 0.00899 0.00243
C13 1 0.042413 -0.101191 0.204719 11.00000 0.02393 0.02426 =
0.02061 0.00207 0.01215 0.00182
C14 1 0.143753 -0.062300 0.295527 11.00000 0.02503 0.02082 =
0.01836 -0.00086 0.01119 -0.00455
C15 1 0.004895 0.359232 0.115937 11.00000 0.01446 0.02598 =
0.02405 0.00290 0.00577 0.00057
AFIX 23
H15A 2 -0.027560 0.358027 0.112898 11.00000 -1.20000
H15B 2 0.009155 0.477037 0.095797 11.00000 -1.20000
AFIX 0
C16 1 0.005126 0.220505 0.053719 11.00000 0.01793 0.02625 =
0.02110 0.00107 0.00398 -0.00269
AFIX 23
H16A 2 -0.000417 0.102684 0.072093 11.00000 -1.20000
H16B 2 -0.022271 0.244386 -0.005012 11.00000 -1.20000
AFIX 0
C17 1 0.052204 0.215696 0.049040 11.00000 0.02070 0.02608 =
0.01551 -0.00295 0.00429 -0.00257
AFIX 23
H17A 2 0.057452 0.333894 0.030602 11.00000 -1.20000
H17B 2 0.048284 0.130107 0.003453 11.00000 -1.20000
HKLF 4 1 1 0 0 0 1 0 0 0 1
REM C2c in C2/c
REM R1 = 0.0214 for 2985 Fo > 4sig(Fo) and 0.0237 for all 3206 data
REM 244 parameters refined using 0 restraints
END
WGHT 0.0284 3.9571
REM Highest difference peak 0.356, deepest hole -0.216, 1-sigma level 0.058
Q1 1 0.2122 0.4403 0.4019 11.00000 0.05 0.36
Q2 1 0.1261 0.0507 0.3006 11.00000 0.05 0.29
Q3 1 0.1231 0.5018 0.2414 11.00000 0.05 0.29
;
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'
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'
_computing_data_collection       
'Bruker Instrument Service v2010, 9, 0, 0 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2010.9-1 (Bruker AXS, 2010)'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.126443(9) 0.36481(3) 0.249546(16) 0.01560(8) Uani d . 1 . .
Fe Fe2 0.089439(9) 0.06581(3) 0.255472(16) 0.01775(8) Uani d . 1 . .
S S1 0.051524(16) 0.33264(6) 0.22957(3) 0.01851(11) Uani d . 1 . .
S S2 0.107012(16) 0.15560(6) 0.14992(3) 0.01818(11) Uani d . 1 . .
O O11 0.10556(5) 0.65345(18) 0.12711(9) 0.0286(3) Uani d . 1 . .
O O12 0.09724(6) 0.0862(2) 0.42814(9) 0.0348(4) Uani d . 1 . .
O O13 0.01353(5) -0.21022(19) 0.17523(9) 0.0312(3) Uani d . 1 . .
O O14 0.17965(5) -0.14057(18) 0.32142(9) 0.0270(3) Uani d . 1 . .
N N1 0.14881(6) 0.4843(2) 0.36287(10) 0.0190(3) Uani d . 1 . .
N N2 0.19783(5) 0.32127(19) 0.30134(9) 0.0173(3) Uani d . 1 . .
C C1 0.12105(7) 0.5747(2) 0.38959(13) 0.0245(4) Uani d . 1 . .
H H1 0.0869 0.5828 0.3515 0.029 Uiso calc R 1 . .
C C2 0.14018(8) 0.6558(3) 0.46983(14) 0.0309(5) Uani d . 1 . .
H H2 0.1194 0.7179 0.4862 0.037 Uiso calc R 1 . .
C C3 0.18970(9) 0.6457(3) 0.52605(14) 0.0338(5) Uani d . 1 . .
H H3 0.2035 0.699 0.5819 0.041 Uiso calc R 1 . .
C C4 0.21879(8) 0.5567(3) 0.49954(13) 0.0289(5) Uani d . 1 . .
H H4 0.253 0.5484 0.537 0.035 Uiso calc R 1 . .
C C5 0.19771(7) 0.4794(2) 0.41777(12) 0.0206(4) Uani d . 1 . .
C C6 0.22568(7) 0.3904(2) 0.38213(11) 0.0197(4) Uani d . 1 . .
C C7 0.27645(7) 0.3804(3) 0.42440(13) 0.0271(4) Uani d . 1 . .
H H7 0.295 0.4303 0.4806 0.032 Uiso calc R 1 . .
C C8 0.29981(7) 0.2977(3) 0.38441(13) 0.0295(5) Uani d . 1 . .
H H8 0.3344 0.2918 0.412 0.035 Uiso calc R 1 . .
C C9 0.27153(7) 0.2236(3) 0.30315(13) 0.0255(4) Uani d . 1 . .
H H9 0.2865 0.1636 0.2746 0.031 Uiso calc R 1 . .
C C10 0.22139(7) 0.2378(2) 0.26413(12) 0.0208(4) Uani d . 1 . .
H H10 0.2025 0.1865 0.2084 0.025 Uiso calc R 1 . .
C C11 0.11664(6) 0.5452(2) 0.18005(12) 0.0198(4) Uani d . 1 . .
C C12 0.09392(7) 0.0771(3) 0.36011(13) 0.0240(4) Uani d . 1 . .
C C13 0.04241(7) -0.1012(3) 0.20472(12) 0.0223(4) Uani d . 1 . .
C C14 0.14375(7) -0.0623(2) 0.29553(12) 0.0211(4) Uani d . 1 . .
C C15 0.00489(7) 0.3592(3) 0.11594(12) 0.0230(4) Uani d . 1 . .
H H15A -0.0276 0.358 0.1129 0.028 Uiso calc R 1 . .
H H15B 0.0092 0.477 0.0958 0.028 Uiso calc R 1 . .
C C16 0.00513(7) 0.2205(3) 0.05372(12) 0.0240(4) Uani d . 1 . .
H H16A -0.0004 0.1027 0.0721 0.029 Uiso calc R 1 . .
H H16B -0.0223 0.2444 -0.005 0.029 Uiso calc R 1 . .
C C17 0.05220(6) 0.2157(3) 0.04904(11) 0.0226(4) Uani d . 1 . .
H H17A 0.0575 0.3339 0.0306 0.027 Uiso calc R 1 . .
H H17B 0.0483 0.1301 0.0035 0.027 Uiso calc R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.01412(14) 0.01648(15) 0.01681(14) -0.00121(10) 0.00793(11) -0.00188(10)
Fe2 0.01746(15) 0.01684(15) 0.01889(14) -0.00077(10) 0.00870(11) -0.00035(10)
S1 0.0154(2) 0.0190(2) 0.0220(2) -0.00055(17) 0.00967(19) -0.00070(18)
S2 0.0172(2) 0.0197(2) 0.0172(2) -0.00072(17) 0.00788(19) -0.00278(17)
O11 0.0258(7) 0.0271(8) 0.0300(8) -0.0006(6) 0.0112(6) 0.0083(6)
O12 0.0398(9) 0.0431(9) 0.0233(8) 0.0087(7) 0.0166(7) 0.0019(7)
O13 0.0322(8) 0.0270(8) 0.0332(8) -0.0109(7) 0.0148(7) -0.0053(6)
O14 0.0230(8) 0.0274(8) 0.0275(7) 0.0033(6) 0.0097(6) 0.0022(6)
N1 0.0226(8) 0.0169(8) 0.0211(8) -0.0026(6) 0.0134(7) -0.0008(6)
N2 0.0180(8) 0.0159(7) 0.0181(8) -0.0016(6) 0.0088(6) 0.0010(6)
C1 0.0280(11) 0.0213(10) 0.0320(11) -0.0034(8) 0.0207(9) -0.0037(8)
C2 0.0448(13) 0.0246(11) 0.0363(12) -0.0042(9) 0.0299(11) -0.0071(9)
C3 0.0488(14) 0.0325(12) 0.0223(10) -0.0054(10) 0.0189(10) -0.0073(9)
C4 0.0320(11) 0.0293(11) 0.0206(10) -0.0024(9) 0.0087(9) -0.0033(8)
C5 0.0232(10) 0.0186(9) 0.0197(9) -0.0020(8) 0.0102(8) 0.0009(7)
C6 0.0209(10) 0.0173(9) 0.0188(9) -0.0020(7) 0.0079(8) 0.0003(7)
C7 0.0211(10) 0.0275(11) 0.0246(10) -0.0012(8) 0.0047(8) -0.0032(8)
C8 0.0162(10) 0.0318(11) 0.0344(12) 0.0015(8) 0.0073(9) 0.0008(9)
C9 0.0223(10) 0.0273(11) 0.0306(11) 0.0020(8) 0.0156(9) 0.0021(9)
C10 0.0205(9) 0.0223(10) 0.0213(9) -0.0003(8) 0.0113(8) 0.0004(8)
C11 0.0131(9) 0.0229(10) 0.0237(10) -0.0039(7) 0.0092(8) -0.0060(8)
C12 0.0208(10) 0.0204(10) 0.0274(11) 0.0024(8) 0.0090(8) 0.0014(8)
C13 0.0239(10) 0.0243(10) 0.0206(9) 0.0018(9) 0.0122(8) 0.0021(8)
C14 0.0250(11) 0.0208(10) 0.0184(9) -0.0046(8) 0.0112(8) -0.0009(8)
C15 0.0145(9) 0.0260(10) 0.0241(10) 0.0006(8) 0.0058(8) 0.0029(8)
C16 0.0179(9) 0.0262(10) 0.0211(10) -0.0027(8) 0.0040(8) 0.0011(8)
C17 0.0207(10) 0.0261(10) 0.0155(9) -0.0026(8) 0.0043(8) -0.0029(8)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C11 . 1.755(2) ?
Fe1 N1 . 1.9819(15) ?
Fe1 N2 . 1.9901(15) ?
Fe1 S1 . 2.2081(5) ?
Fe1 S2 . 2.2151(5) ?
Fe1 Fe2 . 2.5623(4) ?
Fe2 C12 . 1.778(2) ?
Fe2 C14 . 1.779(2) ?
Fe2 C13 . 1.813(2) ?
Fe2 S1 . 2.2703(5) ?
Fe2 S2 . 2.2766(5) ?
S1 C15 . 1.8303(19) ?
S2 C17 . 1.8329(18) ?
O11 C11 . 1.159(2) ?
O12 C12 . 1.151(2) ?
O13 C13 . 1.145(2) ?
O14 C14 . 1.151(2) ?
N1 C1 . 1.354(2) ?
N1 C5 . 1.360(2) ?
N2 C10 . 1.353(2) ?
N2 C6 . 1.363(2) ?
C1 C2 . 1.382(3) ?
C1 H1 . 0.95 ?
C2 C3 . 1.381(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.380(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.389(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.461(3) ?
C6 C7 . 1.393(3) ?
C7 C8 . 1.383(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.385(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.380(3) ?
C9 H9 . 0.95 ?
C10 H10 . 0.95 ?
C15 C16 . 1.517(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.513(3) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 Fe1 N1 . . 101.81(7) ?
C11 Fe1 N2 . . 103.19(7) ?
N1 Fe1 N2 . . 80.81(6) ?
C11 Fe1 S1 . . 99.10(6) ?
N1 Fe1 S1 . . 92.52(5) ?
N2 Fe1 S1 . . 157.59(4) ?
C11 Fe1 S2 . . 96.56(6) ?
N1 Fe1 S2 . . 161.57(5) ?
N2 Fe1 S2 . . 93.67(4) ?
S1 Fe1 S2 . . 85.958(19) ?
C11 Fe1 Fe2 . . 141.38(6) ?
N1 Fe1 Fe2 . . 107.95(4) ?
N2 Fe1 Fe2 . . 105.34(4) ?
S1 Fe1 Fe2 . . 56.250(14) ?
S2 Fe1 Fe2 . . 56.354(15) ?
C12 Fe2 C14 . . 91.84(8) ?
C12 Fe2 C13 . . 100.59(9) ?
C14 Fe2 C13 . . 102.11(9) ?
C12 Fe2 S1 . . 86.46(6) ?
C14 Fe2 S1 . . 150.34(6) ?
C13 Fe2 S1 . . 107.32(6) ?
C12 Fe2 S2 . . 153.98(7) ?
C14 Fe2 S2 . . 85.74(6) ?
C13 Fe2 S2 . . 105.25(6) ?
S1 Fe2 S2 . . 83.087(18) ?
C12 Fe2 Fe1 . . 100.80(6) ?
C14 Fe2 Fe1 . . 97.58(6) ?
C13 Fe2 Fe1 . . 150.28(6) ?
S1 Fe2 Fe1 . . 53.966(15) ?
S2 Fe2 Fe1 . . 54.097(14) ?
C15 S1 Fe1 . . 112.83(6) ?
C15 S1 Fe2 . . 112.39(6) ?
Fe1 S1 Fe2 . . 69.784(16) ?
C17 S2 Fe1 . . 111.14(6) ?
C17 S2 Fe2 . . 112.45(6) ?
Fe1 S2 Fe2 . . 69.549(17) ?
C1 N1 C5 . . 117.20(16) ?
C1 N1 Fe1 . . 127.10(13) ?
C5 N1 Fe1 . . 115.65(12) ?
C10 N2 C6 . . 117.29(15) ?
C10 N2 Fe1 . . 127.40(12) ?
C6 N2 Fe1 . . 115.25(12) ?
N1 C1 C2 . . 122.87(19) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C3 C2 C1 . . 119.43(19) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C4 C3 C2 . . 118.65(19) ?
C4 C3 H3 . . 120.7 ?
C2 C3 H3 . . 120.7 ?
C3 C4 C5 . . 119.5(2) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
N1 C5 C4 . . 122.29(17) ?
N1 C5 C6 . . 114.12(16) ?
C4 C5 C6 . . 123.57(17) ?
N2 C6 C7 . . 121.82(17) ?
N2 C6 C5 . . 114.12(16) ?
C7 C6 C5 . . 124.03(17) ?
C8 C7 C6 . . 119.90(18) ?
C8 C7 H7 . . 120.1 ?
C6 C7 H7 . . 120.1 ?
C7 C8 C9 . . 118.39(18) ?
C7 C8 H8 . . 120.8 ?
C9 C8 H8 . . 120.8 ?
C10 C9 C8 . . 119.30(18) ?
C10 C9 H9 . . 120.4 ?
C8 C9 H9 . . 120.4 ?
N2 C10 C9 . . 123.28(18) ?
N2 C10 H10 . . 118.4 ?
C9 C10 H10 . . 118.4 ?
O11 C11 Fe1 . . 172.09(16) ?
O12 C12 Fe2 . . 179.1(2) ?
O13 C13 Fe2 . . 177.60(18) ?
O14 C14 Fe2 . . 177.90(16) ?
C16 C15 S1 . . 115.65(13) ?
C16 C15 H15A . . 108.4 ?
S1 C15 H15A . . 108.4 ?
C16 C15 H15B . . 108.4 ?
S1 C15 H15B . . 108.4 ?
H15A C15 H15B . . 107.4 ?
C17 C16 C15 . . 113.45(16) ?
C17 C16 H16A . . 108.9 ?
C15 C16 H16A . . 108.9 ?
C17 C16 H16B . . 108.9 ?
C15 C16 H16B . . 108.9 ?
H16A C16 H16B . . 107.7 ?
C16 C17 S2 . . 115.73(13) ?
C16 C17 H17A . . 108.3 ?
S2 C17 H17A . . 108.3 ?
C16 C17 H17B . . 108.3 ?
S2 C17 H17B . . 108.3 ?
H17A C17 H17B . . 107.4 ?