# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_RM3
_database_code_depnum_ccdc_archive 'CCDC 1522488'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;

_audit_creation_method           'manual edited SHELXL-2014/6.cif file'
_audit_block_code                RM3

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
"tris(acetonitrile)-(2,2',2''-ethane-1,1,1-triyltripyridinato)iron(II)bis(trifluoromethanesulfonate) acetonitrile solvate (2:1)"
_chemical_name_common            
"tris(acetonitrile)-(2,2',2''-ethane-1,1,1-triyltripyridinato)iron(II)bis(trifluoromethanesulfonate) acetonitrile solvate (2:1)"
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C23 H24 Fe N6), 4(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C52 H51 F12 Fe2 N13 O12 S4'
_chemical_formula_weight         1517.99

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'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.8586(6)
_cell_length_b                   12.4140(6)
_cell_length_c                   12.6961(6)
_cell_angle_alpha                60.817(2)
_cell_angle_beta                 83.284(2)
_cell_angle_gamma                73.222(2)
_cell_volume                     1561.69(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      28.58

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             774
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13837
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             10107
_reflns_number_gt                9675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.985

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2015)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 The structure is pseudo-centrosymmetric: If the structure is shifted in
 the unit cell that the cations are arranged around (0.5, 0.5, 0.5) then
 the cations and two anions (including S1, S2) show a centrosymmetric
 sub-structure. In this unit cell the anion including S3 would lie on
 an inversion centre but no disorder of this anion is detectable.
 Furthermore in this centrosymmetric unit cell the disordered anion
 including S4 and the acetonitrile solvent molecule would lie on opposite
 sides of an inversion centre. Therefore if the structure is a whole
 were centrosymmetric, strong difference peaks from the S atoms in the
 vicinity of C30 as well as in the space occupied by the acetonitrile
 solvent molecule would remain. Since this is not the case, the
 crystal structure is non-centrosymmetric.
 
 Since racemic twinning was detected a twin matrix (-1 0 0 / 0 -1 0 / 0 0 -1)
 was applied and a scale factor was refined [0.301(20)] between the two
 unequal components (TWIN, BASF instruction of SHELXL).
 
 The size of the voids occupied by the four anions and the solvent molecule
 was computed to approx. 114, 110, 111, 136, and 104 %A³, resp., by the
 PLATON program. The CF₃ group of the trifluoromethanesulfonate anion in
 the largest void (including S4) was disordered over two orientations and was
 refined with site occupation factors of 0.597(6) and 0.403(6), respectively.
 The same anisotropic displacement parameters were refined for equivalent
 atoms in the disordered part, and the equivalent bonds were restrained to
 have the same lengths (EADP, SADI instructions of SHELXL).
 The other non-hydrogen atoms were refined with anisotropic displacement
 parameters without any constraints.
 
 The H atoms of the pyridine rings were put at the external bisectors of the
 X-C-C angles at C-H distances of 0.95 Å and common isotropic displacement
 parameters were refined for the H atoms of the same ring
 (AFIX 43 of SHELXL).
 
 The H atoms of the methyl groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometries with tetrahedral angles, enabling rotation around the C-C bond,
 and C-H distances of 0.98 Å (AFIX 137 of SHELXL).
;

# start Validation Reply Form
_vrf_PLAT111_4_RM3               
;
PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry ..... 96 %Fit
RESPONSE:
 The structure is pseudo-centrosymmetric: If the structure is shifted in
 the unit cell that the cations are arranged around (0.5, 0.5, 0.5) then
 the cations and two anions (including S1, S2) show a centrosymmetric
 sub-structure. In this unit cell the anion including S3 would lie on
 an inversion centre but no disorder of this anion is detectable.
 Furthermore in this centrosymmetric unit cell the disordered anion
 including S4 and the acetonitrile solvent molecule would lie on opposite
 sides of an inversion centre. Therefore if the structure as a whole
 were centrosymmetric, strong difference peaks from the S atoms in the
 vicinity of C30 as well as in the space occupied by the acetonitrile
 solvent molecule would remain. Since this is not the case, the
 crystal structure is non-centrosymmetric.
;
_vrf_PLAT113_4_RM3               
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space-group. P-1
RESPONSE:
See above.
;
_vrf_PLAT090_4_RM3               
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........
RESPONSE:
The ratio observed_data / parameter is 9675 / 870 = 11.12,
the ratio unique_data / parameter is 10107 / 870 = 11.62.
;
_vrf_PLAT154_4_RM3               
;
PROBLEM: The su's on the Cell Angles are Equal ..........
RESPONSE:
The su's on the cell angles are 0.0020, 0.0022, and 0.0021 rounded
to 0.002 for each of the three values.
;
_vrf_PLAT171_4_RM3               
;
PROBLEM: The CIF-Embedded .res File Contains EADP Records ....... 4 Report
RESPONSE:
 The size of the voids occupied by the four anions and the solvent molecule
 was computed to approx. 114, 110, 111, 136, and 104 A3, resp., by the
 PLATON program. The CF3 group of the trifluoromethanesulfonate anion in
 the largest void (including S4) was disordered over two orientations and was
 refined with site occupation factors of 0.597(6) and 0.403(6), respectively.
 The same anisotropic displacement parameters were refined for equivalent
 atoms in the disordered part, and the equivalent bonds were restrained to
 have the same lengths (EADP, SADI instructions of SHELXL).
 The other non-hydrogen atoms were refined with anisotropic displacement
 parameters without any constraints.
;
_vrf_PLAT176_4_RM3               
;
PROBLEM: The CIF-Embedded .res File Contains SADI Records ....... 2 Report
RESPONSE: see above.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+1.5227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Refined as a 2-component inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10107
_refine_ls_number_parameters     870
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.57065(5) 0.97071(5) 0.91699(5) 0.01293(13) Uani 1 1 d . . . . .
C1 C 0.8386(4) 0.8819(5) 0.9253(4) 0.0183(9) Uani 1 1 d . . . . .
C2 C 0.9740(4) 0.8352(6) 0.9287(5) 0.0249(11) Uani 1 1 d . . . . .
H1 H 1.0047 0.8101 1.0081 0.049(13) Uiso 1 1 calc R U . . .
H2 H 1.0057 0.9043 0.8663 0.049(13) Uiso 1 1 calc R U . . .
H3 H 0.9977 0.7614 0.9139 0.049(13) Uiso 1 1 calc R U . . .
N11 N 0.6700(4) 0.9370(4) 0.7961(3) 0.0153(8) Uani 1 1 d . . . . .
C12 C 0.7892(4) 0.8999(4) 0.8087(4) 0.0152(8) Uani 1 1 d . . . . .
C13 C 0.8606(4) 0.8816(5) 0.7211(5) 0.0201(10) Uani 1 1 d . . . . .
H13 H 0.9439 0.8553 0.7314 0.023(8) Uiso 1 1 calc R U . . .
C14 C 0.8086(5) 0.9023(5) 0.6182(5) 0.0232(10) Uani 1 1 d . . . . .
H14 H 0.8561 0.8914 0.5567 0.023(8) Uiso 1 1 calc R U . . .
C15 C 0.6865(5) 0.9390(5) 0.6059(5) 0.0217(10) Uani 1 1 d . . . . .
H15 H 0.6493 0.9539 0.5359 0.023(8) Uiso 1 1 calc R U . . .
C16 C 0.6211(4) 0.9532(5) 0.6966(4) 0.0187(9) Uani 1 1 d . . . . .
H16 H 0.5376 0.9754 0.6894 0.023(8) Uiso 1 1 calc R U . . .
N21 N 0.6694(4) 0.8132(4) 1.0426(4) 0.0156(8) Uani 1 1 d . . . . .
C22 C 0.7880(4) 0.7816(5) 1.0342(4) 0.0163(9) Uani 1 1 d . . . . .
C23 C 0.8577(4) 0.6659(5) 1.1202(5) 0.0223(10) Uani 1 1 d . . . . .
H23 H 0.9409 0.6460 1.1135 0.032(9) Uiso 1 1 calc R U . . .
C24 C 0.8066(5) 0.5793(5) 1.2156(5) 0.0263(11) Uani 1 1 d . . . . .
H24 H 0.8538 0.4989 1.2727 0.032(9) Uiso 1 1 calc R U . . .
C25 C 0.6853(5) 0.6123(5) 1.2261(5) 0.0219(10) Uani 1 1 d . . . . .
H25 H 0.6478 0.5563 1.2918 0.032(9) Uiso 1 1 calc R U . . .
C26 C 0.6198(4) 0.7295(5) 1.1381(4) 0.0184(9) Uani 1 1 d . . . . .
H26 H 0.5367 0.7523 1.1449 0.032(9) Uiso 1 1 calc R U . . .
N31 N 0.6793(4) 1.0613(4) 0.9209(3) 0.0145(7) Uani 1 1 d . . . . .
C32 C 0.7975(4) 1.0107(5) 0.9264(4) 0.0166(9) Uani 1 1 d . . . . .
C33 C 0.8745(5) 1.0717(5) 0.9348(5) 0.0229(10) Uani 1 1 d . . . . .
H33 H 0.9572 1.0354 0.9380 0.027(8) Uiso 1 1 calc R U . . .
C34 C 0.8310(5) 1.1844(6) 0.9387(5) 0.0309(12) Uani 1 1 d . . . . .
H34 H 0.8835 1.2249 0.9473 0.027(8) Uiso 1 1 calc R U . . .
C35 C 0.7111(5) 1.2395(5) 0.9303(5) 0.0246(11) Uani 1 1 d . . . . .
H35 H 0.6799 1.3188 0.9309 0.027(8) Uiso 1 1 calc R U . . .
C36 C 0.6370(5) 1.1747(5) 0.9208(5) 0.0217(10) Uani 1 1 d . . . . .
H36 H 0.5543 1.2117 0.9142 0.027(8) Uiso 1 1 calc R U . . .
N1 N 0.4710(3) 1.0076(4) 1.0363(4) 0.0159(8) Uani 1 1 d . . . . .
C3 C 0.4098(4) 1.0326(5) 1.1020(4) 0.0193(9) Uani 1 1 d . . . . .
C4 C 0.3314(5) 1.0650(6) 1.1866(5) 0.0269(11) Uani 1 1 d . . . . .
H41 H 0.3587 1.1238 1.2015 0.028(9) Uiso 1 1 calc R U . . .
H42 H 0.3322 0.9867 1.2628 0.028(9) Uiso 1 1 calc R U . . .
H43 H 0.2511 1.1060 1.1519 0.028(9) Uiso 1 1 calc R U . . .
N2 N 0.4726(3) 1.1255(4) 0.7877(4) 0.0171(8) Uani 1 1 d . . . . .
C5 C 0.4130(4) 1.2099(5) 0.7097(4) 0.0182(9) Uani 1 1 d . . . . .
C6 C 0.3369(5) 1.3154(5) 0.6071(5) 0.0227(10) Uani 1 1 d . . . . .
H61 H 0.3823 1.3393 0.5333 0.044(12) Uiso 1 1 calc R U . . .
H62 H 0.3070 1.3893 0.6215 0.044(12) Uiso 1 1 calc R U . . .
H60 H 0.2705 1.2881 0.5982 0.044(12) Uiso 1 1 calc R U . . .
N3 N 0.4641(4) 0.8773(4) 0.9166(4) 0.0171(8) Uani 1 1 d . . . . .
C7 C 0.3966(4) 0.8254(4) 0.9211(4) 0.0177(9) Uani 1 1 d . . . . .
C8 C 0.3126(5) 0.7574(5) 0.9283(5) 0.0258(11) Uani 1 1 d . . . . .
H81 H 0.3430 0.7067 0.8863 0.070(17) Uiso 1 1 calc R U . . .
H82 H 0.2374 0.8190 0.8902 0.070(17) Uiso 1 1 calc R U . . .
H83 H 0.3006 0.7003 1.0131 0.070(17) Uiso 1 1 calc R U . . .
Fe2 Fe 0.92927(5) 0.52915(5) 0.58315(5) 0.01414(13) Uani 1 1 d . . . . .
C41 C 0.6601(4) 0.6086(5) 0.5784(4) 0.0182(9) Uani 1 1 d . . . . .
C42 C 0.5250(4) 0.6485(5) 0.5760(5) 0.0220(10) Uani 1 1 d . . . . .
H421 H 0.4967 0.5908 0.6529 0.029(10) Uiso 1 1 calc R U . . .
H422 H 0.4950 0.6438 0.5101 0.029(10) Uiso 1 1 calc R U . . .
H423 H 0.4971 0.7365 0.5634 0.029(10) Uiso 1 1 calc R U . . .
N51 N 0.8303(4) 0.5659(4) 0.7020(4) 0.0162(8) Uani 1 1 d . . . . .
C52 C 0.7111(4) 0.5995(4) 0.6893(4) 0.0173(9) Uani 1 1 d . . . . .
C53 C 0.6397(5) 0.6211(5) 0.7767(5) 0.0225(10) Uani 1 1 d . . . . .
H53 H 0.5564 0.6431 0.7680 0.029(9) Uiso 1 1 calc R U . . .
C54 C 0.6898(5) 0.6105(5) 0.8759(5) 0.0248(11) Uani 1 1 d . . . . .
H54 H 0.6416 0.6267 0.9346 0.029(9) Uiso 1 1 calc R U . . .
C55 C 0.8123(5) 0.5754(5) 0.8877(5) 0.0249(11) Uani 1 1 d . . . . .
H55 H 0.8496 0.5659 0.9552 0.029(9) Uiso 1 1 calc R U . . .
C56 C 0.8780(4) 0.5549(5) 0.7989(4) 0.0197(9) Uani 1 1 d . . . . .
H56 H 0.9615 0.5316 0.8067 0.029(9) Uiso 1 1 calc R U . . .
N61 N 0.8265(4) 0.6823(4) 0.4562(4) 0.0162(8) Uani 1 1 d . . . . .
C62 C 0.7077(4) 0.7064(5) 0.4648(4) 0.0165(9) Uani 1 1 d . . . . .
C63 C 0.6332(5) 0.8154(5) 0.3752(5) 0.0248(11) Uani 1 1 d . . . . .
H63 H 0.5501 0.8304 0.3811 0.021(7) Uiso 1 1 calc R U . . .
C64 C 0.6830(5) 0.9019(5) 0.2771(5) 0.0269(11) Uani 1 1 d . . . . .
H64 H 0.6343 0.9784 0.2164 0.021(7) Uiso 1 1 calc R U . . .
C65 C 0.8034(5) 0.8751(5) 0.2692(5) 0.0261(11) Uani 1 1 d . . . . .
H65 H 0.8388 0.9319 0.2021 0.021(7) Uiso 1 1 calc R U . . .
C66 C 0.8727(5) 0.7644(5) 0.3600(4) 0.0217(10) Uani 1 1 d . . . . .
H66 H 0.9560 0.7462 0.3537 0.021(7) Uiso 1 1 calc R U . . .
N71 N 0.8254(4) 0.4305(4) 0.5865(4) 0.0170(8) Uani 1 1 d . . . . .
C72 C 0.7071(4) 0.4772(5) 0.5828(4) 0.0168(9) Uani 1 1 d . . . . .
C73 C 0.6334(5) 0.4073(5) 0.5830(5) 0.0243(10) Uani 1 1 d . . . . .
H73 H 0.5504 0.4405 0.5810 0.014(6) Uiso 1 1 calc R U . . .
C74 C 0.6813(5) 0.2893(5) 0.5862(5) 0.0256(11) Uani 1 1 d . . . . .
H74 H 0.6315 0.2426 0.5839 0.014(6) Uiso 1 1 calc R U . . .
C75 C 0.8035(5) 0.2409(5) 0.5928(5) 0.0248(10) Uani 1 1 d . . . . .
H75 H 0.8388 0.1594 0.5977 0.014(6) Uiso 1 1 calc R U . . .
C76 C 0.8721(5) 0.3150(5) 0.5921(4) 0.0190(9) Uani 1 1 d . . . . .
H76 H 0.9554 0.2830 0.5957 0.014(6) Uiso 1 1 calc R U . . .
N41 N 1.0261(4) 0.4921(4) 0.4632(4) 0.0195(8) Uani 1 1 d . . . . .
C43 C 1.0868(4) 0.4647(5) 0.3985(5) 0.0191(9) Uani 1 1 d . . . . .
C44 C 1.1628(5) 0.4283(5) 0.3152(5) 0.0231(10) Uani 1 1 d . . . . .
H441 H 1.1173 0.4057 0.2729 0.09(2) Uiso 1 1 calc R U . . .
H442 H 1.2288 0.3545 0.3606 0.09(2) Uiso 1 1 calc R U . . .
H443 H 1.1932 0.5003 0.2563 0.09(2) Uiso 1 1 calc R U . . .
N42 N 1.0305(4) 0.3761(4) 0.7132(4) 0.0191(8) Uani 1 1 d . . . . .
C45 C 1.0924(4) 0.2941(5) 0.7903(4) 0.0186(9) Uani 1 1 d . . . . .
C46 C 1.1714(5) 0.1914(5) 0.8896(5) 0.0228(10) Uani 1 1 d . . . . .
H461 H 1.2408 0.2184 0.8913 0.045(12) Uiso 1 1 calc R U . . .
H462 H 1.1961 0.1152 0.8786 0.045(12) Uiso 1 1 calc R U . . .
H463 H 1.1304 0.1714 0.9659 0.045(12) Uiso 1 1 calc R U . . .
N43 N 1.0347(4) 0.6266(4) 0.5781(4) 0.0182(8) Uani 1 1 d . . . . .
C47 C 1.1031(4) 0.6762(5) 0.5745(4) 0.0198(9) Uani 1 1 d . . . . .
C48 C 1.1917(5) 0.7426(5) 0.5688(5) 0.0245(11) Uani 1 1 d . . . . .
H481 H 1.2237 0.7769 0.4877 0.050(13) Uiso 1 1 calc R U . . .
H482 H 1.2557 0.6817 0.6280 0.050(13) Uiso 1 1 calc R U . . .
H483 H 1.1541 0.8128 0.5870 0.050(13) Uiso 1 1 calc R U . . .
S1 S 0.17662(11) 1.05656(12) 0.62897(11) 0.0221(3) Uani 1 1 d . . . . .
O11 O 0.2231(5) 1.0530(5) 0.7303(4) 0.0418(11) Uani 1 1 d . . . . .
O12 O 0.1256(4) 1.1827(4) 0.5343(4) 0.0421(12) Uani 1 1 d . . . . .
O13 O 0.1124(4) 0.9633(5) 0.6605(4) 0.0367(10) Uani 1 1 d . . . . .
C10 C 0.3089(5) 0.9995(6) 0.5611(6) 0.0277(11) Uani 1 1 d . . . . .
F11 F 0.2867(4) 0.9891(4) 0.4690(3) 0.0407(9) Uani 1 1 d . . . . .
F12 F 0.3735(4) 0.8848(4) 0.6438(4) 0.0466(10) Uani 1 1 d . . . . .
F13 F 0.3784(4) 1.0799(4) 0.5238(4) 0.0465(10) Uani 1 1 d . . . . .
S2 S 0.34537(11) 0.43571(12) 0.88792(11) 0.0222(3) Uani 1 1 d . . . . .
O21 O 0.3174(5) 0.4314(5) 0.7828(5) 0.0478(12) Uani 1 1 d . . . . .
O22 O 0.3886(5) 0.3105(5) 0.9910(5) 0.0497(14) Uani 1 1 d . . . . .
O23 O 0.4086(4) 0.5268(5) 0.8650(5) 0.0416(11) Uani 1 1 d . . . . .
C20 C 0.2019(5) 0.4964(6) 0.9356(5) 0.0251(11) Uani 1 1 d . . . . .
F21 F 0.2109(3) 0.5067(4) 1.0347(3) 0.0362(8) Uani 1 1 d . . . . .
F22 F 0.1481(4) 0.6155(4) 0.8497(4) 0.0474(11) Uani 1 1 d . . . . .
F23 F 0.1317(4) 0.4240(5) 0.9576(4) 0.0469(10) Uani 1 1 d . . . . .
S3 S 0.32138(11) 0.68349(11) 0.29387(11) 0.0191(2) Uani 1 1 d . . . . .
O31 O 0.3711(4) 0.6313(4) 0.2140(4) 0.0316(9) Uani 1 1 d . . . . .
O32 O 0.2739(4) 0.5986(4) 0.4032(3) 0.0300(9) Uani 1 1 d . . . . .
O33 O 0.3886(3) 0.7556(4) 0.3081(4) 0.0268(8) Uani 1 1 d . . . . .
C30 C 0.1896(5) 0.8071(6) 0.2092(5) 0.0284(12) Uani 1 1 d . . . . .
F31 F 0.1299(3) 0.8673(3) 0.2710(3) 0.0344(8) Uani 1 1 d . . . . .
F32 F 0.2151(3) 0.8957(3) 0.1033(3) 0.0337(8) Uani 1 1 d . . . . .
F33 F 0.1144(3) 0.7566(4) 0.1883(3) 0.0355(8) Uani 1 1 d . . . . .
S4 S 0.94652(11) 0.26277(12) 0.16730(11) 0.0261(2) Uani 1 1 d D . . . .
O41 O 1.0269(5) 0.1933(5) 0.1125(5) 0.0513(10) Uani 1 1 d . . . . .
O42 O 0.9868(5) 0.3514(5) 0.1840(5) 0.0509(10) Uani 1 1 d . . . . .
O43 O 0.8274(5) 0.3095(6) 0.1213(5) 0.0678(13) Uani 1 1 d . . . . .
C40 C 0.9554(6) 0.1303(6) 0.3182(6) 0.0261(2) Uani 0.597(6) 1 d D . P A 1
F41 F 0.8943(7) 0.1703(8) 0.3936(6) 0.0513(10) Uani 0.597(6) 1 d D . P A 1
F42 F 0.9142(8) 0.0390(7) 0.3219(7) 0.0509(10) Uani 0.597(6) 1 d D . P A 1
F43 F 1.0666(7) 0.0759(8) 0.3605(8) 0.0678(13) Uani 0.597(6) 1 d D . P A 1
C50 C 0.9100(8) 0.1505(8) 0.3153(6) 0.0261(2) Uani 0.403(6) 1 d D . P A 2
F51 F 0.8306(11) 0.2054(11) 0.3703(10) 0.0513(10) Uani 0.403(6) 1 d D . P A 2
F52 F 0.8574(11) 0.0706(10) 0.3117(11) 0.0509(10) Uani 0.403(6) 1 d D . P A 2
F53 F 1.0030(12) 0.0773(13) 0.3912(11) 0.0678(13) Uani 0.403(6) 1 d D . P A 2
N8 N 0.5257(7) 0.2669(9) 0.3962(7) 0.071(2) Uani 1 1 d . . . . .
C81 C 0.5352(7) 0.3204(7) 0.2930(7) 0.0489(16) Uani 1 1 d . . . . .
C82 C 0.5439(7) 0.3932(7) 0.1624(6) 0.0482(17) Uani 1 1 d . . . . .
H821 H 0.5028 0.3637 0.1229 0.047(12) Uiso 1 1 calc R U . . .
H822 H 0.6270 0.3802 0.1409 0.047(12) Uiso 1 1 calc R U . . .
H823 H 0.5077 0.4844 0.1357 0.047(12) Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N11 1.959(4) . yes
Fe1 N21 1.952(4) . yes
Fe1 N31 1.958(4) . yes
Fe1 N1 1.961(4) . yes
Fe1 N2 1.954(4) . yes
Fe1 N3 1.948(4) . yes
C1 C32 1.537(7) . ?
C1 C2 1.539(7) . ?
C1 C22 1.543(7) . ?
C1 C12 1.546(7) . ?
C2 H1 0.98 . ?
C2 H2 0.98 . ?
C2 H3 0.98 . ?
N11 C16 1.352(6) . ?
N11 C12 1.357(6) . ?
C12 C13 1.385(7) . ?
C13 C14 1.387(8) . ?
C13 H13 0.95 . ?
C14 C15 1.390(8) . ?
C14 H14 0.95 . ?
C15 C16 1.367(7) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
N21 C22 1.353(6) . ?
N21 C26 1.361(6) . ?
C22 C23 1.391(7) . ?
C23 C24 1.388(8) . ?
C23 H23 0.95 . ?
C24 C25 1.386(8) . ?
C24 H24 0.95 . ?
C25 C26 1.390(7) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
N31 C36 1.351(7) . ?
N31 C32 1.354(6) . ?
C32 C33 1.387(7) . ?
C33 C34 1.368(8) . ?
C33 H33 0.95 . ?
C34 C35 1.379(8) . ?
C34 H34 0.95 . ?
C35 C36 1.400(8) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
N1 C3 1.141(7) . ?
C3 C4 1.466(7) . ?
C4 H41 0.98 . ?
C4 H42 0.98 . ?
C4 H43 0.98 . ?
N2 C5 1.141(6) . ?
C5 C6 1.468(7) . ?
C6 H61 0.98 . ?
C6 H62 0.98 . ?
C6 H60 0.98 . ?
N3 C7 1.144(7) . ?
C7 C8 1.451(7) . ?
C8 H81 0.98 . ?
C8 H82 0.98 . ?
C8 H83 0.98 . ?
Fe2 N51 1.952(4) . yes
Fe2 N61 1.957(4) . yes
Fe2 N71 1.956(4) . yes
Fe2 N41 1.954(4) . yes
Fe2 N42 1.966(4) . yes
Fe2 N43 1.952(4) . yes
C41 C42 1.533(7) . ?
C41 C52 1.537(7) . ?
C41 C72 1.539(7) . ?
C41 C62 1.540(7) . ?
C42 H421 0.98 . ?
C42 H422 0.98 . ?
C42 H423 0.98 . ?
N51 C56 1.344(6) . ?
N51 C52 1.359(6) . ?
C52 C53 1.399(7) . ?
C53 C54 1.388(8) . ?
C53 H53 0.95 . ?
C54 C55 1.395(8) . ?
C54 H54 0.95 . ?
C55 C56 1.380(8) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
N61 C66 1.335(6) . ?
N61 C62 1.355(6) . ?
C62 C63 1.396(7) . ?
C63 C64 1.395(7) . ?
C63 H63 0.95 . ?
C64 C65 1.372(8) . ?
C64 H64 0.95 . ?
C65 C66 1.385(8) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
N71 C76 1.349(6) . ?
N71 C72 1.351(6) . ?
C72 C73 1.397(7) . ?
C73 C74 1.392(8) . ?
C73 H73 0.95 . ?
C74 C75 1.395(8) . ?
C74 H74 0.95 . ?
C75 C76 1.390(7) . ?
C75 H75 0.95 . ?
C76 H76 0.95 . ?
N41 C43 1.141(7) . ?
C43 C44 1.464(7) . ?
C44 H441 0.98 . ?
C44 H442 0.98 . ?
C44 H443 0.98 . ?
N42 C45 1.139(7) . ?
C45 C46 1.453(7) . ?
C46 H461 0.98 . ?
C46 H462 0.98 . ?
C46 H463 0.98 . ?
N43 C47 1.135(7) . ?
C47 C48 1.488(7) . ?
C48 H481 0.98 . ?
C48 H482 0.98 . ?
C48 H483 0.98 . ?
S1 O12 1.432(4) . ?
S1 O11 1.434(5) . ?
S1 O13 1.437(5) . ?
S1 C10 1.828(6) . ?
C10 F11 1.301(7) . ?
C10 F12 1.348(7) . ?
C10 F13 1.351(7) . ?
S2 O23 1.430(5) . ?
S2 O21 1.441(5) . ?
S2 O22 1.451(5) . ?
S2 C20 1.814(6) . ?
C20 F23 1.308(7) . ?
C20 F21 1.344(7) . ?
C20 F22 1.352(7) . ?
S3 O33 1.440(4) . ?
S3 O31 1.441(4) . ?
S3 O32 1.445(4) . ?
S3 C30 1.831(5) . ?
C30 F32 1.328(7) . ?
C30 F33 1.341(7) . ?
C30 F31 1.346(7) . ?
S4 O42 1.428(5) . ?
S4 O43 1.436(5) . ?
S4 O41 1.446(5) . ?
S4 C40 1.806(7) . ?
S4 C50 1.807(7) . ?
C40 F41 1.333(5) . ?
C40 F43 1.335(5) . ?
C40 F42 1.337(5) . ?
C50 F51 1.334(5) . ?
C50 F52 1.336(5) . ?
C50 F53 1.337(5) . ?
N8 C81 1.154(11) . ?
C81 C82 1.459(10) . ?
C82 H821 0.98 . ?
C82 H822 0.98 . ?
C82 H823 0.98 . ?

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
N11 Fe1 N1 179.01(18) . . yes
N21 Fe1 N2 177.98(19) . . yes
N31 Fe1 N3 178.70(18) . . yes
N3 Fe1 N21 90.48(17) . . ?
N3 Fe1 N2 88.44(18) . . ?
N21 Fe1 N31 88.27(17) . . ?
N2 Fe1 N31 92.83(17) . . ?
N3 Fe1 N11 92.14(18) . . ?
N21 Fe1 N11 88.66(16) . . ?
N2 Fe1 N11 89.68(17) . . ?
N31 Fe1 N11 88.17(17) . . ?
N3 Fe1 N1 88.45(17) . . ?
N21 Fe1 N1 92.14(16) . . ?
N2 Fe1 N1 89.54(17) . . ?
N31 Fe1 N1 91.26(17) . . ?
C32 C1 C2 111.2(4) . . ?
C32 C1 C22 109.5(4) . . ?
C2 C1 C22 110.2(4) . . ?
C32 C1 C12 108.3(4) . . ?
C2 C1 C12 109.4(4) . . ?
C22 C1 C12 108.1(4) . . ?
C1 C2 H1 109.5 . . ?
C1 C2 H2 109.5 . . ?
H1 C2 H2 109.5 . . ?
C1 C2 H3 109.5 . . ?
H1 C2 H3 109.5 . . ?
H2 C2 H3 109.5 . . ?
C16 N11 C12 118.5(4) . . yes
C16 N11 Fe1 120.6(3) . . yes
C12 N11 Fe1 120.9(3) . . yes
N11 C12 C13 121.5(4) . . ?
N11 C12 C1 115.6(4) . . ?
C13 C12 C1 123.0(4) . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 118.5(5) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
N11 C16 C15 122.9(5) . . ?
N11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C22 N21 C26 118.4(4) . . yes
C22 N21 Fe1 121.0(3) . . yes
C26 N21 Fe1 120.5(3) . . yes
N21 C22 C23 121.0(4) . . ?
N21 C22 C1 115.7(4) . . ?
C23 C22 C1 123.3(4) . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 118.3(5) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
N21 C26 C25 123.0(5) . . ?
N21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C36 N31 C32 118.9(5) . . yes
C36 N31 Fe1 120.1(3) . . yes
C32 N31 Fe1 121.0(3) . . yes
N31 C32 C33 121.1(5) . . ?
N31 C32 C1 115.7(4) . . ?
C33 C32 C1 123.2(4) . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 117.8(5) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 H35 121.1 . . ?
N31 C36 C35 122.2(5) . . ?
N31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C3 N1 Fe1 177.2(4) . . yes
N1 C3 C4 179.8(6) . . ?
C3 C4 H41 109.5 . . ?
C3 C4 H42 109.5 . . ?
H41 C4 H42 109.5 . . ?
C3 C4 H43 109.5 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?
C5 N2 Fe1 174.8(5) . . yes
N2 C5 C6 177.7(6) . . ?
C5 C6 H61 109.5 . . ?
C5 C6 H62 109.5 . . ?
H61 C6 H62 109.5 . . ?
C5 C6 H60 109.5 . . ?
H61 C6 H60 109.5 . . ?
H62 C6 H60 109.5 . . ?
C7 N3 Fe1 175.4(4) . . yes
N3 C7 C8 178.9(6) . . ?
C7 C8 H81 109.5 . . ?
C7 C8 H82 109.5 . . ?
H81 C8 H82 109.5 . . ?
C7 C8 H83 109.5 . . ?
H81 C8 H83 109.5 . . ?
H82 C8 H83 109.5 . . ?
N51 Fe2 N41 179.06(19) . . yes
N61 Fe2 N42 178.80(18) . . yes
N71 Fe2 N43 179.05(19) . . yes
N51 Fe2 N43 92.28(18) . . ?
N43 Fe2 N41 88.55(18) . . ?
N51 Fe2 N71 88.66(18) . . ?
N41 Fe2 N71 90.51(18) . . ?
N51 Fe2 N61 88.37(17) . . ?
N43 Fe2 N61 91.47(17) . . ?
N41 Fe2 N61 91.16(17) . . ?
N71 Fe2 N61 88.69(17) . . ?
N51 Fe2 N42 90.43(17) . . ?
N43 Fe2 N42 88.55(18) . . ?
N41 Fe2 N42 90.03(18) . . ?
N71 Fe2 N42 91.31(18) . . ?
C42 C41 C52 111.2(4) . . ?
C42 C41 C72 111.0(4) . . ?
C52 C41 C72 108.0(4) . . ?
C42 C41 C62 110.8(4) . . ?
C52 C41 C62 108.0(4) . . ?
C72 C41 C62 107.8(4) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C56 N51 C52 119.0(4) . . yes
C56 N51 Fe2 121.1(3) . . yes
C52 N51 Fe2 119.9(3) . . yes
N51 C52 C53 120.2(5) . . ?
N51 C52 C41 117.3(4) . . ?
C53 C52 C41 122.5(4) . . ?
C54 C53 C52 120.4(5) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 118.6(5) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C56 C55 C54 118.3(5) . . ?
C56 C55 H55 120.8 . . ?
C54 C55 H55 120.8 . . ?
N51 C56 C55 123.5(5) . . ?
N51 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
C66 N61 C62 119.2(4) . . yes
C66 N61 Fe2 120.2(4) . . yes
C62 N61 Fe2 120.5(3) . . yes
N61 C62 C63 121.2(4) . . ?
N61 C62 C41 116.6(4) . . ?
C63 C62 C41 122.2(4) . . ?
C64 C63 C62 118.8(5) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C65 C64 C63 119.1(5) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C64 C65 C66 119.4(5) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
N61 C66 C65 122.2(5) . . ?
N61 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C76 N71 C72 119.6(5) . . yes
C76 N71 Fe2 119.8(4) . . yes
C72 N71 Fe2 120.6(4) . . yes
N71 C72 C73 120.3(5) . . ?
N71 C72 C41 116.7(4) . . ?
C73 C72 C41 122.9(4) . . ?
C74 C73 C72 120.3(5) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 118.8(5) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C76 C75 C74 118.2(5) . . ?
C76 C75 H75 120.9 . . ?
C74 C75 H75 120.9 . . ?
N71 C76 C75 122.7(5) . . ?
N71 C76 H76 118.6 . . ?
C75 C76 H76 118.6 . . ?
C43 N41 Fe2 176.1(4) . . yes
N41 C43 C44 178.8(6) . . ?
C43 C44 H441 109.5 . . ?
C43 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C43 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
C45 N42 Fe2 174.3(4) . . yes
N42 C45 C46 178.8(6) . . ?
C45 C46 H461 109.5 . . ?
C45 C46 H462 109.5 . . ?
H461 C46 H462 109.5 . . ?
C45 C46 H463 109.5 . . ?
H461 C46 H463 109.5 . . ?
H462 C46 H463 109.5 . . ?
C47 N43 Fe2 174.7(4) . . yes
N43 C47 C48 179.3(6) . . ?
C47 C48 H481 109.5 . . ?
C47 C48 H482 109.5 . . ?
H481 C48 H482 109.5 . . ?
C47 C48 H483 109.5 . . ?
H481 C48 H483 109.5 . . ?
H482 C48 H483 109.5 . . ?
O12 S1 O11 114.5(3) . . ?
O12 S1 O13 116.3(3) . . ?
O11 S1 O13 114.4(3) . . ?
O12 S1 C10 103.1(3) . . ?
O11 S1 C10 103.0(3) . . ?
O13 S1 C10 103.0(3) . . ?
F11 C10 F12 108.5(5) . . ?
F11 C10 F13 107.8(5) . . ?
F12 C10 F13 106.1(5) . . ?
F11 C10 S1 113.6(4) . . ?
F12 C10 S1 110.3(4) . . ?
F13 C10 S1 110.2(4) . . ?
O23 S2 O21 115.1(3) . . ?
O23 S2 O22 115.2(4) . . ?
O21 S2 O22 113.9(4) . . ?
O23 S2 C20 104.6(3) . . ?
O21 S2 C20 103.1(3) . . ?
O22 S2 C20 102.7(3) . . ?
F23 C20 F21 108.7(5) . . ?
F23 C20 F22 107.4(5) . . ?
F21 C20 F22 105.8(5) . . ?
F23 C20 S2 112.1(4) . . ?
F21 C20 S2 111.5(4) . . ?
F22 C20 S2 111.1(4) . . ?
O33 S3 O31 114.9(3) . . ?
O33 S3 O32 115.6(3) . . ?
O31 S3 O32 115.2(3) . . ?
O33 S3 C30 102.8(3) . . ?
O31 S3 C30 102.7(3) . . ?
O32 S3 C30 103.0(2) . . ?
F32 C30 F33 107.7(5) . . ?
F32 C30 F31 107.4(5) . . ?
F33 C30 F31 106.3(5) . . ?
F32 C30 S3 112.3(4) . . ?
F33 C30 S3 111.4(4) . . ?
F31 C30 S3 111.4(4) . . ?
O42 S4 O43 114.5(4) . . ?
O42 S4 O41 116.9(3) . . ?
O43 S4 O41 113.6(4) . . ?
O42 S4 C40 102.9(3) . . ?
O43 S4 C40 109.0(3) . . ?
O41 S4 C40 97.4(3) . . ?
O42 S4 C50 106.0(3) . . ?
O43 S4 C50 93.3(4) . . ?
O41 S4 C50 109.4(4) . . ?
F41 C40 F43 107.3(7) . . ?
F41 C40 F42 108.7(6) . . ?
F43 C40 F42 107.1(7) . . ?
F41 C40 S4 110.6(5) . . ?
F43 C40 S4 111.2(5) . . ?
F42 C40 S4 111.7(5) . . ?
F51 C50 F52 102.1(9) . . ?
F51 C50 F53 107.2(10) . . ?
F52 C50 F53 106.5(10) . . ?
F51 C50 S4 113.8(7) . . ?
F52 C50 S4 112.6(7) . . ?
F53 C50 S4 113.8(8) . . ?
N8 C81 C82 177.5(9) . . ?
C81 C82 H821 109.5 . . ?
C81 C82 H822 109.5 . . ?
H821 C82 H822 109.5 . . ?
C81 C82 H823 109.5 . . ?
H821 C82 H823 109.5 . . ?
H822 C82 H823 109.5 . . ?

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
C16 N11 C12 C13 1.5(7) . . . . ?
Fe1 N11 C12 C13 -176.9(4) . . . . ?
C16 N11 C12 C1 -179.3(4) . . . . ?
Fe1 N11 C12 C1 2.2(5) . . . . yes
C32 C1 C12 N11 -60.7(5) . . . . ?
C2 C1 C12 N11 177.9(4) . . . . ?
C22 C1 C12 N11 57.9(5) . . . . ?
C32 C1 C12 C13 118.4(5) . . . . ?
C2 C1 C12 C13 -3.0(7) . . . . ?
C22 C1 C12 C13 -123.0(5) . . . . ?
N11 C12 C13 C14 0.3(7) . . . . ?
C1 C12 C13 C14 -178.8(5) . . . . ?
C12 C13 C14 C15 -0.9(8) . . . . ?
C13 C14 C15 C16 -0.2(8) . . . . ?
C12 N11 C16 C15 -2.8(7) . . . . ?
Fe1 N11 C16 C15 175.7(4) . . . . ?
C14 C15 C16 N11 2.1(8) . . . . ?
C26 N21 C22 C23 0.6(7) . . . . ?
Fe1 N21 C22 C23 -176.3(4) . . . . ?
C26 N21 C22 C1 -178.7(4) . . . . ?
Fe1 N21 C22 C1 4.4(6) . . . . yes
C32 C1 C22 N21 55.9(6) . . . . ?
C2 C1 C22 N21 178.6(4) . . . . ?
C12 C1 C22 N21 -61.9(5) . . . . ?
C32 C1 C22 C23 -123.4(5) . . . . ?
C2 C1 C22 C23 -0.8(7) . . . . ?
C12 C1 C22 C23 118.7(5) . . . . ?
N21 C22 C23 C24 1.1(8) . . . . ?
C1 C22 C23 C24 -179.5(5) . . . . ?
C22 C23 C24 C25 -2.4(8) . . . . ?
C23 C24 C25 C26 2.0(8) . . . . ?
C22 N21 C26 C25 -1.1(7) . . . . ?
Fe1 N21 C26 C25 175.8(4) . . . . ?
C24 C25 C26 N21 -0.2(8) . . . . ?
C36 N31 C32 C33 1.6(7) . . . . ?
Fe1 N31 C32 C33 -176.9(4) . . . . ?
C36 N31 C32 C1 -179.7(4) . . . . ?
Fe1 N31 C32 C1 1.8(5) . . . . yes
C2 C1 C32 N31 178.6(4) . . . . ?
C22 C1 C32 N31 -59.4(5) . . . . ?
C12 C1 C32 N31 58.3(5) . . . . ?
C2 C1 C32 C33 -2.7(7) . . . . ?
C22 C1 C32 C33 119.3(5) . . . . ?
C12 C1 C32 C33 -122.9(5) . . . . ?
N31 C32 C33 C34 0.5(7) . . . . ?
C1 C32 C33 C34 -178.1(5) . . . . ?
C32 C33 C34 C35 -2.1(8) . . . . ?
C33 C34 C35 C36 1.6(8) . . . . ?
C32 N31 C36 C35 -2.2(7) . . . . ?
Fe1 N31 C36 C35 176.4(4) . . . . ?
C34 C35 C36 N31 0.6(8) . . . . ?
C56 N51 C52 C53 -0.5(7) . . . . ?
Fe2 N51 C52 C53 177.5(4) . . . . ?
C56 N51 C52 C41 -178.8(4) . . . . ?
Fe2 N51 C52 C41 -0.8(6) . . . . yes
C42 C41 C52 N51 -179.5(4) . . . . ?
C72 C41 C52 N51 58.5(5) . . . . ?
C62 C41 C52 N51 -57.8(6) . . . . ?
C42 C41 C52 C53 2.3(7) . . . . ?
C72 C41 C52 C53 -119.7(5) . . . . ?
C62 C41 C52 C53 124.0(5) . . . . ?
N51 C52 C53 C54 1.1(7) . . . . ?
C41 C52 C53 C54 179.3(5) . . . . ?
C52 C53 C54 C55 -1.3(8) . . . . ?
C53 C54 C55 C56 1.0(8) . . . . ?
C52 N51 C56 C55 0.3(8) . . . . ?
Fe2 N51 C56 C55 -177.7(4) . . . . ?
C54 C55 C56 N51 -0.5(8) . . . . ?
C66 N61 C62 C63 -0.3(7) . . . . ?
Fe2 N61 C62 C63 179.7(4) . . . . ?
C66 N61 C62 C41 -179.5(4) . . . . ?
Fe2 N61 C62 C41 0.5(6) . . . . yes
C42 C41 C62 N61 179.7(4) . . . . ?
C52 C41 C62 N61 57.7(6) . . . . ?
C72 C41 C62 N61 -58.7(5) . . . . ?
C42 C41 C62 C63 0.5(7) . . . . ?
C52 C41 C62 C63 -121.5(5) . . . . ?
C72 C41 C62 C63 122.1(5) . . . . ?
N61 C62 C63 C64 -1.5(8) . . . . ?
C41 C62 C63 C64 177.7(5) . . . . ?
C62 C63 C64 C65 2.3(9) . . . . ?
C63 C64 C65 C66 -1.4(9) . . . . ?
C62 N61 C66 C65 1.2(8) . . . . ?
Fe2 N61 C66 C65 -178.8(4) . . . . ?
C64 C65 C66 N61 -0.4(9) . . . . ?
C76 N71 C72 C73 -0.8(7) . . . . ?
Fe2 N71 C72 C73 178.8(4) . . . . ?
C76 N71 C72 C41 179.1(4) . . . . ?
Fe2 N71 C72 C41 -1.2(6) . . . . yes
C42 C41 C72 N71 -179.3(4) . . . . ?
C52 C41 C72 N71 -57.2(5) . . . . ?
C62 C41 C72 N71 59.2(5) . . . . ?
C42 C41 C72 C73 0.6(6) . . . . ?
C52 C41 C72 C73 122.8(5) . . . . ?
C62 C41 C72 C73 -120.8(5) . . . . ?
N71 C72 C73 C74 -0.5(8) . . . . ?
C41 C72 C73 C74 179.5(5) . . . . ?
C72 C73 C74 C75 1.9(8) . . . . ?
C73 C74 C75 C76 -2.0(8) . . . . ?
C72 N71 C76 C75 0.7(7) . . . . ?
Fe2 N71 C76 C75 -178.9(4) . . . . ?
C74 C75 C76 N71 0.7(8) . . . . ?
O12 S1 C10 F11 -63.7(5) . . . . ?
O11 S1 C10 F11 176.9(4) . . . . ?
O13 S1 C10 F11 57.7(5) . . . . ?
O12 S1 C10 F12 174.2(5) . . . . ?
O11 S1 C10 F12 54.8(5) . . . . ?
O13 S1 C10 F12 -64.4(5) . . . . ?
O12 S1 C10 F13 57.3(5) . . . . ?
O11 S1 C10 F13 -62.1(5) . . . . ?
O13 S1 C10 F13 178.7(4) . . . . ?
O23 S2 C20 F23 178.5(4) . . . . ?
O21 S2 C20 F23 57.8(5) . . . . ?
O22 S2 C20 F23 -60.8(5) . . . . ?
O23 S2 C20 F21 -59.4(5) . . . . ?
O21 S2 C20 F21 179.9(4) . . . . ?
O22 S2 C20 F21 61.3(5) . . . . ?
O23 S2 C20 F22 58.4(5) . . . . ?
O21 S2 C20 F22 -62.3(5) . . . . ?
O22 S2 C20 F22 179.1(5) . . . . ?
O33 S3 C30 F32 59.8(5) . . . . ?
O31 S3 C30 F32 -59.7(5) . . . . ?
O32 S3 C30 F32 -179.7(5) . . . . ?
O33 S3 C30 F33 -179.2(4) . . . . ?
O31 S3 C30 F33 61.2(4) . . . . ?
O32 S3 C30 F33 -58.8(4) . . . . ?
O33 S3 C30 F31 -60.7(4) . . . . ?
O31 S3 C30 F31 179.7(5) . . . . ?
O32 S3 C30 F31 59.7(5) . . . . ?
O42 S4 C40 F41 55.2(6) . . . . ?
O43 S4 C40 F41 -66.7(6) . . . . ?
O41 S4 C40 F41 175.1(5) . . . . ?
O42 S4 C40 F43 -63.9(6) . . . . ?
O43 S4 C40 F43 174.1(6) . . . . ?
O41 S4 C40 F43 56.0(6) . . . . ?
O42 S4 C40 F42 176.5(5) . . . . ?
O43 S4 C40 F42 54.5(6) . . . . ?
O41 S4 C40 F42 -63.6(6) . . . . ?
O42 S4 C50 F51 56.8(9) . . . . ?
O43 S4 C50 F51 -59.9(8) . . . . ?
O41 S4 C50 F51 -176.3(8) . . . . ?
O42 S4 C50 F52 172.4(7) . . . . ?
O43 S4 C50 F52 55.7(8) . . . . ?
O41 S4 C50 F52 -60.7(8) . . . . ?
O42 S4 C50 F53 -66.3(9) . . . . ?
O43 S4 C50 F53 177.0(9) . . . . ?
O41 S4 C50 F53 60.6(9) . . . . ?

_refine_diff_density_max         0.846
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.083

_shelxl_version_number           2014/6

