#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311020.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_4311020
loop_
_publ_author_name
'Nathan A. Eckert'
'Jeremy M. Smith'
'Rene J. Lachicotte'
'Patrick L. Holland'
_publ_section_title
;
 Low-Coordinate Iron(II) Amido Complexes of β-Diketiminates: Synthesis,
 Structure, and Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3306
_journal_page_last               3321
_journal_paper_doi               10.1021/ic035483x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C42 H59 F3 Fe N3 O3 S'
_chemical_formula_weight         798.83
_chemical_name_common            holne55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.7160(10)
_cell_angle_beta                 95.8530(10)
_cell_angle_gamma                108.1300(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9115(6)
_cell_length_b                   12.0208(8)
_cell_length_c                   18.6827(12)
_cell_measurement_reflns_used    4593
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     2099.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16629
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                7161
_reflns_number_total             9786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035483xsi20031224_095602_02.cif
_cod_data_source_block           L(Me)Fe(NHdipp)(OTf)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'na' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4311020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C -0.1005(2) 0.01713(19) 0.83638(10) 0.0384(5) Uani 1 1 d . . .
H11A H -0.1130 -0.0668 0.8297 0.058 Uiso 1 1 calc R . .
H11B H -0.1934 0.0299 0.8268 0.058 Uiso 1 1 calc R . .
H11C H -0.0594 0.0452 0.8861 0.058 Uiso 1 1 calc R . .
C12 C 0.19727(18) 0.14042(16) 0.88080(9) 0.0273(4) Uani 1 1 d . . .
C13 C 0.14708(18) 0.33912(15) 0.62198(9) 0.0258(4) Uani 1 1 d . . .
C14 C 0.53516(18) 0.40528(16) 0.78681(9) 0.0265(4) Uani 1 1 d . . .
C15 C 0.3671(3) -0.0767(2) 0.60564(13) 0.0556(6) Uani 1 1 d . . .
C21 C -0.00074(18) 0.08381(16) 0.78466(9) 0.0273(4) Uani 1 1 d . . .
C22 C 0.21703(19) 0.03811(17) 0.90865(10) 0.0311(4) Uani 1 1 d . . .
C23 C 0.23243(19) 0.34364(16) 0.56577(9) 0.0296(4) Uani 1 1 d . . .
C24 C 0.58324(19) 0.52956(16) 0.78697(9) 0.0294(4) Uani 1 1 d . . .
C31 C -0.06371(18) 0.08520(16) 0.71374(9) 0.0292(4) Uani 1 1 d . . .
H31 H -0.1527 0.0257 0.7006 0.035 Uiso 1 1 calc R . .
C32 C 0.2806(2) 0.0473(2) 0.97960(10) 0.0412(5) Uani 1 1 d . . .
H32 H 0.2944 -0.0204 0.9999 0.049 Uiso 1 1 calc R . .
C33 C 0.2599(2) 0.44115(18) 0.52464(10) 0.0366(5) Uani 1 1 d . . .
H33 H 0.3162 0.4451 0.4860 0.044 Uiso 1 1 calc R . .
C34 C 0.7048(2) 0.59204(18) 0.83274(10) 0.0370(5) Uani 1 1 d . . .
H34 H 0.7394 0.6751 0.8324 0.044 Uiso 1 1 calc R . .
C41 C -0.01549(18) 0.16051(15) 0.65975(9) 0.0271(4) Uani 1 1 d . . .
C42 C 0.3239(2) 0.1513(2) 1.02114(11) 0.0456(5) Uani 1 1 d . . .
H42 H 0.3659 0.1545 1.0695 0.055 Uiso 1 1 calc R . .
C43 C 0.2076(2) 0.53205(19) 0.53859(11) 0.0407(5) Uani 1 1 d . . .
H43 H 0.2264 0.5970 0.5092 0.049 Uiso 1 1 calc R . .
C44 C 0.7762(2) 0.5357(2) 0.87858(11) 0.0415(5) Uani 1 1 d . . .
H44 H 0.8586 0.5800 0.9097 0.050 Uiso 1 1 calc R . .
C51 C -0.1156(2) 0.15211(18) 0.59219(10) 0.0397(5) Uani 1 1 d . . .
H51A H -0.1077 0.2311 0.5773 0.060 Uiso 1 1 calc R . .
H51B H -0.2139 0.1120 0.6015 0.060 Uiso 1 1 calc R . .
H51C H -0.0902 0.1077 0.5538 0.060 Uiso 1 1 calc R . .
C52 C 0.3063(2) 0.25088(19) 0.99243(10) 0.0393(5) Uani 1 1 d . . .
H52 H 0.3380 0.3227 1.0212 0.047 Uiso 1 1 calc R . .
C53 C 0.1278(2) 0.52861(18) 0.59545(10) 0.0371(5) Uani 1 1 d . . .
H53 H 0.0941 0.5926 0.6055 0.045 Uiso 1 1 calc R . .
C54 C 0.72787(19) 0.41484(18) 0.87928(10) 0.0362(5) Uani 1 1 d . . .
H54 H 0.7769 0.3771 0.9117 0.043 Uiso 1 1 calc R . .
C62 C 0.24272(18) 0.24830(17) 0.92197(9) 0.0299(4) Uani 1 1 d . . .
C63 C 0.09593(19) 0.43320(16) 0.63813(9) 0.0301(4) Uani 1 1 d . . .
C64 C 0.60884(18) 0.34722(16) 0.83347(9) 0.0283(4) Uani 1 1 d . . .
C72 C 0.1766(2) -0.07925(17) 0.86590(11) 0.0365(5) Uani 1 1 d . . .
H72 H 0.1233 -0.0727 0.8187 0.044 Uiso 1 1 calc R . .
C73 C 0.2932(2) 0.24640(17) 0.54661(10) 0.0367(5) Uani 1 1 d . . .
H73 H 0.2690 0.1867 0.5833 0.044 Uiso 1 1 calc R . .
C74 C 0.5069(2) 0.59542(17) 0.73798(10) 0.0367(5) Uani 1 1 d . . .
H74 H 0.4054 0.5441 0.7266 0.044 Uiso 1 1 calc R . .
C82 C 0.0788(2) -0.1792(2) 0.90467(13) 0.0545(6) Uani 1 1 d . . .
H82A H 0.1340 -0.1966 0.9469 0.082 Uiso 1 1 calc R . .
H82B H 0.0402 -0.2495 0.8716 0.082 Uiso 1 1 calc R . .
H82C H -0.0001 -0.1551 0.9201 0.082 Uiso 1 1 calc R . .
C83 C 0.2246(3) 0.1853(2) 0.47271(12) 0.0551(6) Uani 1 1 d . . .
H83A H 0.1210 0.1520 0.4732 0.083 Uiso 1 1 calc R . .
H83B H 0.2643 0.1223 0.4620 0.083 Uiso 1 1 calc R . .
H83C H 0.2445 0.2423 0.4357 0.083 Uiso 1 1 calc R . .
C84 C 0.5703(3) 0.6153(2) 0.66696(12) 0.0603(7) Uani 1 1 d . . .
H84A H 0.6692 0.6677 0.6758 0.090 Uiso 1 1 calc R . .
H84B H 0.5139 0.6511 0.6346 0.090 Uiso 1 1 calc R . .
H84C H 0.5688 0.5400 0.6447 0.090 Uiso 1 1 calc R . .
C92 C 0.3085(2) -0.11124(19) 0.85052(12) 0.0482(6) Uani 1 1 d . . .
H92A H 0.3675 -0.0509 0.8226 0.072 Uiso 1 1 calc R . .
H92B H 0.2788 -0.1872 0.8229 0.072 Uiso 1 1 calc R . .
H92C H 0.3639 -0.1162 0.8962 0.072 Uiso 1 1 calc R . .
C93 C 0.4566(2) 0.29193(19) 0.54946(12) 0.0482(6) Uani 1 1 d . . .
H93A H 0.4836 0.3515 0.5143 0.072 Uiso 1 1 calc R . .
H93B H 0.4920 0.2267 0.5379 0.072 Uiso 1 1 calc R . .
H93C H 0.4985 0.3267 0.5979 0.072 Uiso 1 1 calc R . .
C94 C 0.5041(3) 0.7102(2) 0.77291(13) 0.0577(6) Uani 1 1 d . . .
H94A H 0.4722 0.6969 0.8208 0.087 Uiso 1 1 calc R . .
H94B H 0.4380 0.7404 0.7429 0.087 Uiso 1 1 calc R . .
H94C H 0.6003 0.7674 0.7776 0.087 Uiso 1 1 calc R . .
C102 C 0.21392(19) 0.35622(16) 0.89335(10) 0.0320(4) Uani 1 1 d . . .
H102 H 0.2165 0.3519 0.8400 0.038 Uiso 1 1 calc R . .
C103 C 0.0084(2) 0.43605(18) 0.70063(10) 0.0351(4) Uani 1 1 d . . .
H103 H 0.0003 0.3642 0.7277 0.042 Uiso 1 1 calc R . .
C104 C 0.56709(19) 0.21517(17) 0.82985(10) 0.0333(4) Uani 1 1 d . . .
H104 H 0.4604 0.1840 0.8214 0.040 Uiso 1 1 calc R . .
C112 C 0.0633(2) 0.3544(2) 0.90661(12) 0.0457(5) Uani 1 1 d . . .
H11D H -0.0072 0.2848 0.8810 0.069 Uiso 1 1 calc R . .
H11E H 0.0458 0.4251 0.8889 0.069 Uiso 1 1 calc R . .
H11F H 0.0550 0.3520 0.9584 0.069 Uiso 1 1 calc R . .
C113 C -0.1421(2) 0.4364(2) 0.67369(13) 0.0545(6) Uani 1 1 d . . .
H11G H -0.1362 0.5062 0.6468 0.082 Uiso 1 1 calc R . .
H11H H -0.1955 0.4375 0.7149 0.082 Uiso 1 1 calc R . .
H11I H -0.1912 0.3658 0.6421 0.082 Uiso 1 1 calc R . .
C114 C 0.6247(2) 0.17140(19) 0.76476(11) 0.0424(5) Uani 1 1 d . . .
H11J H 0.5897 0.2008 0.7206 0.064 Uiso 1 1 calc R . .
H11K H 0.5916 0.0854 0.7607 0.064 Uiso 1 1 calc R . .
H11L H 0.7294 0.2001 0.7715 0.064 Uiso 1 1 calc R . .
C122 C 0.3252(2) 0.47241(18) 0.92436(11) 0.0439(5) Uani 1 1 d . . .
H12A H 0.3186 0.4831 0.9759 0.066 Uiso 1 1 calc R . .
H12B H 0.3067 0.5376 0.8994 0.066 Uiso 1 1 calc R . .
H12C H 0.4212 0.4706 0.9175 0.066 Uiso 1 1 calc R . .
C123 C 0.0826(2) 0.5435(2) 0.75234(11) 0.0492(6) Uani 1 1 d . . .
H12D H 0.1772 0.5409 0.7718 0.074 Uiso 1 1 calc R . .
H12E H 0.0251 0.5436 0.7920 0.074 Uiso 1 1 calc R . .
H12F H 0.0932 0.6148 0.7264 0.074 Uiso 1 1 calc R . .
C124 C 0.6140(2) 0.1656(2) 0.89894(12) 0.0475(6) Uani 1 1 d . . .
H12G H 0.7186 0.1884 0.9064 0.071 Uiso 1 1 calc R . .
H12H H 0.5739 0.0798 0.8948 0.071 Uiso 1 1 calc R . .
H12I H 0.5795 0.1967 0.9400 0.071 Uiso 1 1 calc R . .
N1 N 0.13704(15) 0.13899(12) 0.80663(7) 0.0247(3) Uani 1 1 d . . .
N2 N 0.11668(14) 0.23961(12) 0.66658(7) 0.0241(3) Uani 1 1 d . . .
N3 N 0.41499(16) 0.33939(14) 0.74098(9) 0.0300(4) Uani 1 1 d . . .
O1 O 0.29399(14) 0.05322(11) 0.69373(7) 0.0370(3) Uani 1 1 d . . .
O2 O 0.12880(16) -0.03050(13) 0.58698(8) 0.0534(4) Uani 1 1 d . . .
O3 O 0.1625(2) -0.15434(14) 0.68439(9) 0.0663(5) Uani 1 1 d . . .
F1 F 0.43135(19) 0.01217(15) 0.56930(9) 0.0881(5) Uani 1 1 d . . .
F2 F 0.46508(18) -0.09134(15) 0.65468(9) 0.0829(5) Uani 1 1 d . . .
F3 F 0.3209(2) -0.17189(15) 0.56103(9) 0.0953(6) Uani 1 1 d . . .
S1 S 0.21768(6) -0.05324(5) 0.64592(3) 0.04134(14) Uani 1 1 d . . .
Fe01 Fe 0.26083(3) 0.19903(2) 0.729171(13) 0.02424(8) Uani 1 1 d . . .
H1 H 0.391(2) 0.3800(19) 0.7110(11) 0.046(7) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
C62 C12 C22 121.73(16) . . ?
C62 C12 N1 117.72(16) . . ?
C22 C12 N1 120.44(16) . . ?
C23 C13 C63 120.87(16) . . ?
C23 C13 N2 119.95(15) . . ?
C63 C13 N2 119.11(15) . . ?
N3 C14 C64 119.43(17) . . ?
N3 C14 C24 120.42(17) . . ?
C64 C14 C24 120.15(16) . . ?
F1 C15 F2 107.0(2) . . ?
F1 C15 F3 108.3(2) . . ?
F2 C15 F3 107.7(2) . . ?
F1 C15 S1 111.83(16) . . ?
F2 C15 S1 112.08(16) . . ?
F3 C15 S1 109.79(19) . . ?
N1 C21 C31 123.11(15) . . ?
N1 C21 C11 121.02(16) . . ?
C31 C21 C11 115.85(15) . . ?
C32 C22 C12 117.17(18) . . ?
C32 C22 C72 118.60(18) . . ?
C12 C22 C72 124.21(16) . . ?
C33 C23 C13 118.10(17) . . ?
C33 C23 C73 118.44(16) . . ?
C13 C23 C73 123.44(16) . . ?
C34 C24 C14 118.65(18) . . ?
C34 C24 C74 119.48(17) . . ?
C14 C24 C74 121.86(16) . . ?
C41 C31 C21 129.98(16) . . ?
C42 C32 C22 122.1(2) . . ?
C43 C33 C23 121.61(17) . . ?
C44 C34 C24 121.29(19) . . ?
N2 C41 C31 122.12(16) . . ?
N2 C41 C51 119.66(16) . . ?
C31 C41 C51 118.22(16) . . ?
C32 C42 C52 119.83(18) . . ?
C33 C43 C53 119.86(19) . . ?
C34 C44 C54 120.00(19) . . ?
C42 C52 C62 121.34(19) . . ?
C43 C53 C63 121.16(19) . . ?
C44 C54 C64 121.41(19) . . ?
C52 C62 C12 117.80(18) . . ?
C52 C62 C102 120.54(17) . . ?
C12 C62 C102 121.50(16) . . ?
C53 C63 C13 118.34(16) . . ?
C53 C63 C103 118.26(17) . . ?
C13 C63 C103 123.40(16) . . ?
C54 C64 C14 118.47(18) . . ?
C54 C64 C104 120.37(17) . . ?
C14 C64 C104 120.99(16) . . ?
C22 C72 C92 111.51(16) . . ?
C22 C72 C82 112.13(17) . . ?
C92 C72 C82 109.07(18) . . ?
C23 C73 C83 111.07(18) . . ?
C23 C73 C93 111.80(16) . . ?
C83 C73 C93 110.84(16) . . ?
C94 C74 C84 110.74(19) . . ?
C94 C74 C24 113.44(17) . . ?
C84 C74 C24 110.88(17) . . ?
C62 C102 C112 109.69(16) . . ?
C62 C102 C122 113.90(16) . . ?
C112 C102 C122 110.55(16) . . ?
C113 C103 C123 109.46(17) . . ?
C113 C103 C63 111.54(16) . . ?
C123 C103 C63 110.71(16) . . ?
C64 C104 C124 114.00(16) . . ?
C64 C104 C114 109.87(16) . . ?
C124 C104 C114 110.60(16) . . ?
C21 N1 C12 121.82(14) . . ?
C21 N1 Fe01 116.04(11) . . ?
C12 N1 Fe01 121.55(11) . . ?
C41 N2 C13 119.92(14) . . ?
C41 N2 Fe01 115.46(12) . . ?
C13 N2 Fe01 124.17(11) . . ?
C14 N3 Fe01 144.53(14) . . ?
S1 O1 Fe01 138.58(9) . . ?
O3 S1 O2 118.70(11) . . ?
O3 S1 O1 113.06(9) . . ?
O2 S1 O1 112.62(9) . . ?
O3 S1 C15 105.00(11) . . ?
O2 S1 C15 104.75(11) . . ?
O1 S1 C15 100.16(10) . . ?
N3 Fe01 N2 103.13(7) . . ?
N3 Fe01 O1 118.78(6) . . ?
N2 Fe01 O1 112.67(6) . . ?
N3 Fe01 N1 123.10(6) . . ?
N2 Fe01 N1 96.03(6) . . ?
O1 Fe01 N1 101.05(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C21 1.517(2) . ?
C12 C62 1.408(3) . ?
C12 C22 1.410(3) . ?
C12 N1 1.449(2) . ?
C13 C23 1.406(2) . ?
C13 C63 1.412(2) . ?
C13 N2 1.450(2) . ?
C14 N3 1.394(2) . ?
C14 C64 1.416(2) . ?
C14 C24 1.420(3) . ?
C15 F1 1.310(3) . ?
C15 F2 1.322(3) . ?
C15 F3 1.324(3) . ?
C15 S1 1.820(2) . ?
C21 N1 1.334(2) . ?
C21 C31 1.409(2) . ?
C22 C32 1.394(3) . ?
C22 C72 1.518(3) . ?
C23 C33 1.392(3) . ?
C23 C73 1.521(3) . ?
C24 C34 1.391(3) . ?
C24 C74 1.520(3) . ?
C31 C41 1.396(2) . ?
C32 C42 1.374(3) . ?
C33 C43 1.376(3) . ?
C34 C44 1.379(3) . ?
C41 N2 1.349(2) . ?
C41 C51 1.504(2) . ?
C42 C52 1.379(3) . ?
C43 C53 1.382(3) . ?
C44 C54 1.382(3) . ?
C52 C62 1.395(3) . ?
C53 C63 1.390(3) . ?
C54 C64 1.393(3) . ?
C62 C102 1.514(3) . ?
C63 C103 1.530(2) . ?
C64 C104 1.508(3) . ?
C72 C92 1.524(3) . ?
C72 C82 1.543(3) . ?
C73 C83 1.531(3) . ?
C73 C93 1.534(3) . ?
C74 C94 1.518(3) . ?
C74 C84 1.519(3) . ?
C102 C112 1.531(3) . ?
C102 C122 1.538(3) . ?
C103 C113 1.526(3) . ?
C103 C123 1.527(3) . ?
C104 C124 1.528(3) . ?
C104 C114 1.540(3) . ?
N1 Fe01 1.9986(14) . ?
N2 Fe01 1.9427(14) . ?
N3 Fe01 1.8801(15) . ?
O1 S1 1.4829(13) . ?
O1 Fe01 1.9880(12) . ?
O2 S1 1.4259(16) . ?
O3 S1 1.4182(16) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C62 C12 C22 C32 1.5(3) . . . . ?
N1 C12 C22 C32 177.59(15) . . . . ?
C62 C12 C22 C72 -177.08(17) . . . . ?
N1 C12 C22 C72 -1.0(3) . . . . ?
C63 C13 C23 C33 -2.7(3) . . . . ?
N2 C13 C23 C33 -179.50(16) . . . . ?
C63 C13 C23 C73 178.78(17) . . . . ?
N2 C13 C23 C73 2.0(3) . . . . ?
N3 C14 C24 C34 -179.06(15) . . . . ?
C64 C14 C24 C34 1.1(2) . . . . ?
N3 C14 C24 C74 0.1(2) . . . . ?
C64 C14 C24 C74 -179.73(15) . . . . ?
N1 C21 C31 C41 -17.7(3) . . . . ?
C11 C21 C31 C41 160.99(19) . . . . ?
C12 C22 C32 C42 -0.6(3) . . . . ?
C72 C22 C32 C42 178.13(19) . . . . ?
C13 C23 C33 C43 1.0(3) . . . . ?
C73 C23 C33 C43 179.58(18) . . . . ?
C14 C24 C34 C44 -1.6(3) . . . . ?
C74 C24 C34 C44 179.25(17) . . . . ?
C21 C31 C41 N2 8.7(3) . . . . ?
C21 C31 C41 C51 -171.24(18) . . . . ?
C22 C32 C42 C52 -0.7(3) . . . . ?
C23 C33 C43 C53 1.2(3) . . . . ?
C24 C34 C44 C54 0.5(3) . . . . ?
C32 C42 C52 C62 1.1(3) . . . . ?
C33 C43 C53 C63 -1.6(3) . . . . ?
C34 C44 C54 C64 1.1(3) . . . . ?
C42 C52 C62 C12 -0.2(3) . . . . ?
C42 C52 C62 C102 175.24(18) . . . . ?
C22 C12 C62 C52 -1.2(3) . . . . ?
N1 C12 C62 C52 -177.35(15) . . . . ?
C22 C12 C62 C102 -176.55(16) . . . . ?
N1 C12 C62 C102 7.3(2) . . . . ?
C43 C53 C63 C13 -0.1(3) . . . . ?
C43 C53 C63 C103 179.37(18) . . . . ?
C23 C13 C63 C53 2.3(3) . . . . ?
N2 C13 C63 C53 179.10(16) . . . . ?
C23 C13 C63 C103 -177.17(17) . . . . ?
N2 C13 C63 C103 -0.3(3) . . . . ?
C44 C54 C64 C14 -1.5(3) . . . . ?
C44 C54 C64 C104 173.76(17) . . . . ?
N3 C14 C64 C54 -179.42(15) . . . . ?
C24 C14 C64 C54 0.4(2) . . . . ?
N3 C14 C64 C104 5.3(2) . . . . ?
C24 C14 C64 C104 -174.87(15) . . . . ?
C32 C22 C72 C92 -67.6(2) . . . . ?
C12 C22 C72 C92 111.0(2) . . . . ?
C32 C22 C72 C82 55.0(2) . . . . ?
C12 C22 C72 C82 -126.37(19) . . . . ?
C33 C23 C73 C83 -66.2(2) . . . . ?
C13 C23 C73 C83 112.4(2) . . . . ?
C33 C23 C73 C93 58.2(2) . . . . ?
C13 C23 C73 C93 -123.26(19) . . . . ?
C34 C24 C74 C94 -37.6(2) . . . . ?
C14 C24 C74 C94 143.21(18) . . . . ?
C34 C24 C74 C84 87.7(2) . . . . ?
C14 C24 C74 C84 -91.4(2) . . . . ?
C52 C62 C102 C112 -91.5(2) . . . . ?
C12 C62 C102 C112 83.8(2) . . . . ?
C52 C62 C102 C122 33.0(2) . . . . ?
C12 C62 C102 C122 -151.74(17) . . . . ?
C53 C63 C103 C113 64.5(2) . . . . ?
C13 C63 C103 C113 -116.1(2) . . . . ?
C53 C63 C103 C123 -57.7(2) . . . . ?
C13 C63 C103 C123 121.8(2) . . . . ?
C54 C64 C104 C124 26.9(2) . . . . ?
C14 C64 C104 C124 -157.89(16) . . . . ?
C54 C64 C104 C114 -97.9(2) . . . . ?
C14 C64 C104 C114 77.3(2) . . . . ?
C31 C21 N1 C12 177.12(16) . . . . ?
C11 C21 N1 C12 -1.5(3) . . . . ?
C31 C21 N1 Fe01 -11.5(2) . . . . ?
C11 C21 N1 Fe01 169.88(14) . . . . ?
C62 C12 N1 C21 -112.01(19) . . . . ?
C22 C12 N1 C21 71.8(2) . . . . ?
C62 C12 N1 Fe01 77.09(18) . . . . ?
C22 C12 N1 Fe01 -99.12(17) . . . . ?
C31 C41 N2 C13 -160.19(16) . . . . ?
C51 C41 N2 C13 19.7(2) . . . . ?
C31 C41 N2 Fe01 27.2(2) . . . . ?
C51 C41 N2 Fe01 -152.91(14) . . . . ?
C23 C13 N2 C41 -107.99(19) . . . . ?
C63 C13 N2 C41 75.1(2) . . . . ?
C23 C13 N2 Fe01 63.97(19) . . . . ?
C63 C13 N2 Fe01 -112.91(16) . . . . ?
C64 C14 N3 Fe01 28.9(3) . . . . ?
C24 C14 N3 Fe01 -150.93(17) . . . . ?
Fe01 O1 S1 O3 -104.34(15) . . . . ?
Fe01 O1 S1 O2 33.65(16) . . . . ?
Fe01 O1 S1 C15 144.43(14) . . . . ?
F1 C15 S1 O3 -178.54(18) . . . . ?
F2 C15 S1 O3 -58.4(2) . . . . ?
F3 C15 S1 O3 61.3(2) . . . . ?
F1 C15 S1 O2 55.7(2) . . . . ?
F2 C15 S1 O2 175.77(17) . . . . ?
F3 C15 S1 O2 -64.52(19) . . . . ?
F1 C15 S1 O1 -61.1(2) . . . . ?
F2 C15 S1 O1 58.95(19) . . . . ?
F3 C15 S1 O1 178.65(17) . . . . ?
C14 N3 Fe01 N2 152.9(2) . . . . ?
C14 N3 Fe01 O1 -81.7(2) . . . . ?
C14 N3 Fe01 N1 46.6(2) . . . . ?
C41 N2 Fe01 N3 -168.40(12) . . . . ?
C13 N2 Fe01 N3 19.32(14) . . . . ?
C41 N2 Fe01 O1 62.31(13) . . . . ?
C13 N2 Fe01 O1 -109.97(13) . . . . ?
C41 N2 Fe01 N1 -42.34(12) . . . . ?
C13 N2 Fe01 N1 145.37(13) . . . . ?
S1 O1 Fe01 N3 -142.95(12) . . . . ?
S1 O1 Fe01 N2 -22.26(15) . . . . ?
S1 O1 Fe01 N1 79.14(13) . . . . ?
C21 N1 Fe01 N3 144.83(13) . . . . ?
C12 N1 Fe01 N3 -43.77(15) . . . . ?
C21 N1 Fe01 N2 34.86(13) . . . . ?
C12 N1 Fe01 N2 -153.74(13) . . . . ?
C21 N1 Fe01 O1 -79.69(13) . . . . ?
C12 N1 Fe01 O1 91.71(13) . . . . ?
