# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_abg06_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2154313'
loop_
_audit_author_name
_audit_author_address
'Mainak Mitra'
;Burdwan Raj College
India
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H29 F6 Fe N5 O6 S2, C4 H10 O'
_chemical_formula_sum            'C21 H39 F6 Fe N5 O7 S2'
_chemical_formula_weight         707.54

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9370(17)
_cell_length_b                   16.024(3)
_cell_length_c                   19.794(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.782(3)
_cell_angle_gamma                90
_cell_volume                     2831.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3467
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.75

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.30
_exptl_absorpt_coefficient_mu    0.771
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.707660
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16414
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.636
_diffrn_reflns_theta_max         28.083
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6388
_reflns_number_gt                4253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 A considerable amount of electron density attibutable
 to disordered ethyl ether solvent molecules was removed
 with the SQUEEZE option of PLATON (Spek, A. L. (2005).
 PLATON, A Multipurpose Crystallographic Tool, 
 Utrecht University, Utrecht, THe Netherlands.) 
 Those solvent molecules are, however, included 
 in the reported chemical formula and derived values 
 (e.g. formula weight, F(000), etc).

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+7.2424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6388
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_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 0.80875(6) 0.59703(3) 0.29004(3) 0.01744(16) Uani 1 1 d . . . . .
S1 S 1.11368(12) 0.64961(7) 0.38325(6) 0.0221(2) Uani 1 1 d . . . . .
F1 F 1.2811(3) 0.7754(2) 0.42549(16) 0.0435(8) Uani 1 1 d . . . . .
C1 C 1.0658(5) 0.3883(2) 0.3613(2) 0.0196(9) Uani 1 1 d . . . . .
N1 N 0.9326(4) 0.4777(2) 0.29378(18) 0.0183(7) Uani 1 1 d . . . . .
O1 O 0.9531(3) 0.64823(18) 0.36510(16) 0.0241(7) Uani 1 1 d . . . . .
S2 S 1.01530(12) 0.71544(6) 0.17019(6) 0.0212(2) Uani 1 1 d . . . . .
F2 F 1.1122(4) 0.80738(18) 0.34827(16) 0.0457(8) Uani 1 1 d . . . . .
N2 N 0.9380(4) 0.4336(2) 0.35419(18) 0.0182(7) Uani 1 1 d . . . . .
C2 C 1.1453(4) 0.4033(3) 0.3055(2) 0.0203(9) Uani 1 1 d . . . . .
H2A H 1.2405 0.3807 0.2964 0.024 Uiso 1 1 calc R U . . .
O2 O 1.1526(4) 0.6087(2) 0.44521(18) 0.0425(9) Uani 1 1 d . . . . .
F3 F 1.0504(3) 0.78420(18) 0.45113(16) 0.0423(8) Uani 1 1 d . . . . .
C3 C 1.0608(4) 0.4577(2) 0.2645(2) 0.0189(9) Uani 1 1 d . . . . .
N3 N 0.6603(4) 0.5539(2) 0.37021(18) 0.0176(7) Uani 1 1 d . . . . .
O3 O 1.2054(3) 0.6340(2) 0.32774(17) 0.0304(8) Uani 1 1 d . . . . .
O4 O 0.9227(3) 0.65791(17) 0.20727(16) 0.0222(7) Uani 1 1 d . . . . .
F4 F 0.9985(4) 0.7599(2) 0.04282(15) 0.0475(8) Uani 1 1 d . . . . .
N4 N 0.6155(4) 0.5536(2) 0.22572(19) 0.0213(8) Uani 1 1 d . . . . .
C4 C 1.1002(5) 0.3315(3) 0.4206(2) 0.0294(11) Uani 1 1 d . . . . .
H4A H 1.0280 0.2854 0.4197 0.044 Uiso 1 1 calc R U . . .
H4B H 1.0932 0.3629 0.4627 0.044 Uiso 1 1 calc R U . . .
H4C H 1.2017 0.3090 0.4178 0.044 Uiso 1 1 calc R U . . .
F5 F 0.7850(3) 0.72830(18) 0.08279(15) 0.0381(7) Uani 1 1 d . . . . .
O5 O 0.9948(4) 0.80221(18) 0.18725(17) 0.0291(8) Uani 1 1 d . . . . .
N5 N 0.6563(4) 0.7082(2) 0.2959(2) 0.0263(9) Uani 1 1 d . . . . .
C5 C 1.0994(5) 0.4905(3) 0.1970(2) 0.0260(10) Uani 1 1 d . . . . .
H5A H 1.0075 0.5072 0.1715 0.039 Uiso 1 1 calc R U . . .
H5B H 1.1502 0.4469 0.1720 0.039 Uiso 1 1 calc R U . . .
H5C H 1.1657 0.5389 0.2030 0.039 Uiso 1 1 calc R U . . .
O6 O 1.1663(3) 0.68896(19) 0.16242(17) 0.0287(7) Uani 1 1 d . . . . .
F6 F 0.9397(4) 0.63116(18) 0.05973(15) 0.0424(8) Uani 1 1 d . . . . .
C6 C 0.8046(5) 0.4223(2) 0.3935(2) 0.0201(9) Uani 1 1 d . . . . .
H6A H 0.8302 0.3842 0.4317 0.024 Uiso 1 1 calc R U . . .
H6B H 0.7260 0.3948 0.3644 0.024 Uiso 1 1 calc R U . . .
C7 C 0.7404(5) 0.5022(3) 0.4215(2) 0.0221(9) Uani 1 1 d . . . . .
H7A H 0.6708 0.4876 0.4571 0.027 Uiso 1 1 calc R U . . .
H7B H 0.8232 0.5354 0.4430 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5281(5) 0.5096(3) 0.3379(2) 0.0211(9) Uani 1 1 d . . . . .
H8A H 0.4394 0.5466 0.3384 0.025 Uiso 1 1 calc R U . . .
H8B H 0.5067 0.4592 0.3647 0.025 Uiso 1 1 calc R U . . .
C9 C 0.5542(5) 0.4844(3) 0.2658(2) 0.0214(9) Uani 1 1 d . . . . .
H9A H 0.6249 0.4368 0.2661 0.026 Uiso 1 1 calc R U . . .
H9B H 0.4583 0.4655 0.2437 0.026 Uiso 1 1 calc R U . . .
C10 C 0.6630(5) 0.5212(3) 0.1600(2) 0.0278(10) Uani 1 1 d . . . . .
H10A H 0.5752 0.5008 0.1334 0.042 Uiso 1 1 calc R U . . .
H10B H 0.7343 0.4754 0.1680 0.042 Uiso 1 1 calc R U . . .
H10C H 0.7108 0.5661 0.1353 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5025(5) 0.6223(3) 0.2143(3) 0.0278(10) Uani 1 1 d . . . . .
H11A H 0.4179 0.6134 0.2440 0.033 Uiso 1 1 calc R U . . .
H11B H 0.4625 0.6206 0.1668 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5716(5) 0.7072(3) 0.2290(3) 0.0310(11) Uani 1 1 d . . . . .
H12A H 0.6401 0.7216 0.1929 0.037 Uiso 1 1 calc R U . . .
H12B H 0.4914 0.7499 0.2288 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7376(5) 0.7878(3) 0.3045(3) 0.0373(13) Uani 1 1 d . . . . .
H13A H 0.6669 0.8343 0.2988 0.056 Uiso 1 1 calc R U . . .
H13B H 0.8135 0.7920 0.2705 0.056 Uiso 1 1 calc R U . . .
H13C H 0.7865 0.7901 0.3498 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5549(5) 0.6966(3) 0.3521(3) 0.0277(11) Uani 1 1 d . . . . .
H14A H 0.4557 0.6777 0.3335 0.033 Uiso 1 1 calc R U . . .
H14B H 0.5410 0.7507 0.3750 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6155(5) 0.6330(3) 0.4035(2) 0.0233(10) Uani 1 1 d . . . . .
H15A H 0.7034 0.6569 0.4291 0.028 Uiso 1 1 calc R U . . .
H15B H 0.5378 0.6207 0.4361 0.028 Uiso 1 1 calc R U . . .
C16 C 1.1415(5) 0.7607(3) 0.4030(2) 0.0283(11) Uani 1 1 d . . . . .
C17 C 0.9311(5) 0.7085(3) 0.0854(3) 0.0304(11) Uani 1 1 d . . . . .


_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 O1 2.088(3) . ?
Fe1 O4 2.199(3) . ?
Fe1 N4 2.208(4) . ?
Fe1 N1 2.209(3) . ?
Fe1 N3 2.227(3) . ?
Fe1 N5 2.250(3) . ?
S1 O2 1.419(4) . ?
S1 O3 1.425(3) . ?
S1 O1 1.462(3) . ?
S1 C16 1.836(5) . ?
F1 C16 1.326(5) . ?
C1 N2 1.355(5) . ?
C1 C2 1.362(6) . ?
C1 C4 1.506(6) . ?
N1 C3 1.347(5) . ?
N1 N2 1.388(5) . ?
S2 O6 1.430(3) . ?
S2 O5 1.445(3) . ?
S2 O4 1.460(3) . ?
S2 C17 1.809(5) . ?
F2 C16 1.332(6) . ?
N2 C6 1.466(5) . ?
C2 C3 1.389(6) . ?
C2 H2A 0.9500 . ?
F3 C16 1.337(5) . ?
C3 C5 1.493(6) . ?
N3 C7 1.470(5) . ?
N3 C15 1.492(5) . ?
N3 C8 1.495(5) . ?
F4 C17 1.343(5) . ?
N4 C10 1.481(6) . ?
N4 C9 1.484(5) . ?
N4 C11 1.504(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
F5 C17 1.342(5) . ?
N5 C13 1.474(5) . ?
N5 C14 1.480(6) . ?
N5 C12 1.493(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
F6 C17 1.343(5) . ?
C6 C7 1.519(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.514(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.516(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.521(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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
O1 Fe1 O4 93.63(12) . . ?
O1 Fe1 N4 166.72(12) . . ?
O4 Fe1 N4 95.04(13) . . ?
O1 Fe1 N1 91.44(12) . . ?
O4 Fe1 N1 99.18(12) . . ?
N4 Fe1 N1 97.08(13) . . ?
O1 Fe1 N3 89.07(12) . . ?
O4 Fe1 N3 169.11(11) . . ?
N4 Fe1 N3 80.60(13) . . ?
N1 Fe1 N3 91.28(12) . . ?
O1 Fe1 N5 90.41(13) . . ?
O4 Fe1 N5 89.44(12) . . ?
N4 Fe1 N5 79.64(14) . . ?
N1 Fe1 N5 171.04(13) . . ?
N3 Fe1 N5 79.98(13) . . ?
O2 S1 O3 117.4(2) . . ?
O2 S1 O1 113.7(2) . . ?
O3 S1 O1 113.72(19) . . ?
O2 S1 C16 103.8(2) . . ?
O3 S1 C16 104.9(2) . . ?
O1 S1 C16 100.83(19) . . ?
N2 C1 C2 107.0(4) . . ?
N2 C1 C4 122.9(4) . . ?
C2 C1 C4 130.0(4) . . ?
C3 N1 N2 104.7(3) . . ?
C3 N1 Fe1 128.8(3) . . ?
N2 N1 Fe1 117.8(2) . . ?
S1 O1 Fe1 138.23(18) . . ?
O6 S2 O5 116.21(19) . . ?
O6 S2 O4 115.30(18) . . ?
O5 S2 O4 114.14(19) . . ?
O6 S2 C17 103.6(2) . . ?
O5 S2 C17 103.0(2) . . ?
O4 S2 C17 101.9(2) . . ?
C1 N2 N1 110.8(3) . . ?
C1 N2 C6 125.6(3) . . ?
N1 N2 C6 121.7(3) . . ?
C1 C2 C3 107.0(4) . . ?
C1 C2 H2A 126.5 . . ?
C3 C2 H2A 126.5 . . ?
N1 C3 C2 110.4(4) . . ?
N1 C3 C5 122.6(4) . . ?
C2 C3 C5 127.0(4) . . ?
C7 N3 C15 107.8(3) . . ?
C7 N3 C8 112.1(3) . . ?
C15 N3 C8 111.6(3) . . ?
C7 N3 Fe1 112.4(2) . . ?
C15 N3 Fe1 103.5(2) . . ?
C8 N3 Fe1 109.2(3) . . ?
S2 O4 Fe1 161.6(2) . . ?
C10 N4 C9 109.6(3) . . ?
C10 N4 C11 110.1(4) . . ?
C9 N4 C11 111.4(3) . . ?
C10 N4 Fe1 111.5(3) . . ?
C9 N4 Fe1 103.1(3) . . ?
C11 N4 Fe1 110.9(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 N5 C14 109.8(4) . . ?
C13 N5 C12 109.7(4) . . ?
C14 N5 C12 111.2(3) . . ?
C13 N5 Fe1 113.3(3) . . ?
C14 N5 Fe1 109.4(2) . . ?
C12 N5 Fe1 103.2(3) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 114.9(3) . . ?
N2 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
N3 C7 C6 113.7(4) . . ?
N3 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N3 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N3 C8 C9 112.1(3) . . ?
N3 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N4 C9 C8 112.4(3) . . ?
N4 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N4 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C12 111.3(4) . . ?
N4 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N5 C12 C11 111.3(4) . . ?
N5 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N5 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 112.1(3) . . ?
N5 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N5 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C14 111.5(4) . . ?
N3 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
N3 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
F1 C16 F2 108.6(4) . . ?
F1 C16 F3 107.8(4) . . ?
F2 C16 F3 108.6(4) . . ?
F1 C16 S1 111.0(3) . . ?
F2 C16 S1 110.7(3) . . ?
F3 C16 S1 110.1(3) . . ?
F5 C17 F4 107.2(4) . . ?
F5 C17 F6 106.1(4) . . ?
F4 C17 F6 107.0(4) . . ?
F5 C17 S2 112.4(3) . . ?
F4 C17 S2 111.4(3) . . ?
F6 C17 S2 112.3(3) . . ?

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
O2 S1 O1 Fe1 -114.3(3) . . . . ?
O3 S1 O1 Fe1 23.5(4) . . . . ?
C16 S1 O1 Fe1 135.2(3) . . . . ?
C2 C1 N2 N1 0.5(5) . . . . ?
C4 C1 N2 N1 -177.5(4) . . . . ?
C2 C1 N2 C6 164.9(4) . . . . ?
C4 C1 N2 C6 -13.1(6) . . . . ?
C3 N1 N2 C1 0.1(4) . . . . ?
Fe1 N1 N2 C1 -150.5(3) . . . . ?
C3 N1 N2 C6 -165.1(3) . . . . ?
Fe1 N1 N2 C6 44.3(4) . . . . ?
N2 C1 C2 C3 -0.8(5) . . . . ?
C4 C1 C2 C3 177.0(4) . . . . ?
N2 N1 C3 C2 -0.5(4) . . . . ?
Fe1 N1 C3 C2 145.5(3) . . . . ?
N2 N1 C3 C5 178.6(4) . . . . ?
Fe1 N1 C3 C5 -35.3(6) . . . . ?
C1 C2 C3 N1 0.8(5) . . . . ?
C1 C2 C3 C5 -178.3(4) . . . . ?
O6 S2 O4 Fe1 93.3(6) . . . . ?
O5 S2 O4 Fe1 -45.0(6) . . . . ?
C17 S2 O4 Fe1 -155.3(6) . . . . ?
C1 N2 C6 C7 132.7(4) . . . . ?
N1 N2 C6 C7 -64.4(5) . . . . ?
C15 N3 C7 C6 -175.2(3) . . . . ?
C8 N3 C7 C6 61.6(4) . . . . ?
Fe1 N3 C7 C6 -61.8(4) . . . . ?
N2 C6 C7 N3 74.3(5) . . . . ?
C7 N3 C8 C9 -108.2(4) . . . . ?
C15 N3 C8 C9 130.8(4) . . . . ?
Fe1 N3 C8 C9 17.0(4) . . . . ?
C10 N4 C9 C8 170.2(3) . . . . ?
C11 N4 C9 C8 -67.7(5) . . . . ?
Fe1 N4 C9 C8 51.3(4) . . . . ?
N3 C8 C9 N4 -47.9(5) . . . . ?
C10 N4 C11 C12 -105.0(4) . . . . ?
C9 N4 C11 C12 133.2(4) . . . . ?
Fe1 N4 C11 C12 18.9(5) . . . . ?
C13 N5 C12 C11 172.7(4) . . . . ?
C14 N5 C12 C11 -65.5(4) . . . . ?
Fe1 N5 C12 C11 51.7(4) . . . . ?
N4 C11 C12 N5 -49.3(5) . . . . ?
C13 N5 C14 C15 -104.4(4) . . . . ?
C12 N5 C14 C15 133.9(4) . . . . ?
Fe1 N5 C14 C15 20.5(4) . . . . ?
C7 N3 C15 C14 170.5(3) . . . . ?
C8 N3 C15 C14 -66.0(4) . . . . ?
Fe1 N3 C15 C14 51.3(4) . . . . ?
N5 C14 C15 N3 -50.3(5) . . . . ?
O2 S1 C16 F1 57.9(4) . . . . ?
O3 S1 C16 F1 -65.8(4) . . . . ?
O1 S1 C16 F1 175.8(3) . . . . ?
O2 S1 C16 F2 178.5(3) . . . . ?
O3 S1 C16 F2 54.8(4) . . . . ?
O1 S1 C16 F2 -63.6(3) . . . . ?
O2 S1 C16 F3 -61.4(4) . . . . ?
O3 S1 C16 F3 174.9(3) . . . . ?
O1 S1 C16 F3 56.5(4) . . . . ?
O6 S2 C17 F5 177.7(3) . . . . ?
O5 S2 C17 F5 -60.9(3) . . . . ?
O4 S2 C17 F5 57.7(3) . . . . ?
O6 S2 C17 F4 -61.9(4) . . . . ?
O5 S2 C17 F4 59.5(4) . . . . ?
O4 S2 C17 F4 178.0(3) . . . . ?
O6 S2 C17 F6 58.1(4) . . . . ?
O5 S2 C17 F6 179.6(3) . . . . ?
O4 S2 C17 F6 -61.9(4) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-3






# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 0.000 0.500 189 61 ' '
2 -0.041 0.500 0.000 189 61 ' '
_platon_squeeze_details          
;
TITL abg06 in P2(1)/n
CELL    8.9370   16.0250   19.7940     90.00     92.78     90.00
SPGR P21/n
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.814 0.019 0.537 !      10.69 eA-3
C102 0.209 0.633 0.954 !       8.25 eA-3
C103 0.500 0.500 0.000 !       7.41 eA-3
C104 0.769 0.479 0.966 !       3.15 eA-3
C105 0.598 0.461 0.978 !       2.60 eA-3
C106 0.402 0.571 0.993 !       2.59 eA-3
C107 0.304 0.592 0.029 !       2.41 eA-3
C108 0.751 0.509 0.009 !       1.03 eA-3
Q109 0.729 0.061 0.520 !       1.02 eA-3
Q110 0.821 0.020 0.328 !       0.97 eA-3
C111 0.213 0.566 0.970 !       0.94 eA-3
Q112 0.559 0.119 0.840 !       0.91 eA-3
Q113 0.564 0.187 0.907 !       0.90 eA-3
Q114 0.255 0.705 0.793 !       0.88 eA-3
Q115 0.154 0.601 0.449 !       0.82 eA-3
Q116 0.910 0.642 0.373 !       0.81 eA-3
C117 0.217 0.669-0.002 !       0.81 eA-3
C118 0.344 0.991 0.475 !       0.81 eA-3
Q119 0.389 0.204 0.360 !       0.79 eA-3
Q120 0.550 0.509 0.331 !       0.79 eA-3
C121 0.257 0.066 0.423 !       0.76 eA-3
C122 0.068 0.943 0.507 !       0.76 eA-3
Q123 0.654 0.090 0.173 !       0.75 eA-3
Q124 0.063 0.789 0.406 !       0.74 eA-3
Q125 0.648 0.547 0.337 !       0.74 eA-3
Q126 0.337 0.624 0.933 !       0.74 eA-3
Q127 0.752 0.876 0.966 !       0.74 eA-3
C128 0.340 0.594 0.972 !       0.73 eA-3
Q129 0.403 0.075 0.514 !       0.73 eA-3
Q130 0.274 0.817 0.067 !       0.72 eA-3
Q131 0.657 0.875 0.838 !       0.69 eA-3
Q132 0.019 0.737 0.039 !       0.69 eA-3
Q133 0.843 0.624 0.078 !       0.69 eA-3
Q134 0.472 0.092 0.860 !       0.68 eA-3
Q135 0.834 0.378 0.984 !       0.67 eA-3
Q136 0.996 0.669 0.404 !       0.67 eA-3
Q137 0.873 0.236 0.155 !       0.67 eA-3
Q138 0.245 0.435 0.651 !       0.65 eA-3
Q139 0.253 0.485 0.548 !       0.65 eA-3
Q140 0.472 0.124 0.107 !       0.64 eA-3
Q141 0.033 0.293 0.868 !       0.64 eA-3
Q142 1.004 0.779 0.176 !       0.64 eA-3
Q143 0.711 0.325 0.063 !       0.63 eA-3
Q144 0.730 0.924 0.090 !       0.63 eA-3
Q145 0.525 0.031 0.202 !       0.62 eA-3
Q146 0.718 0.421 0.668 !       0.62 eA-3
Q147 0.969 0.391 0.018 !       0.61 eA-3
Q148 0.161 0.422 0.732 !       0.61 eA-3
Q149 0.678 0.270 0.531 !       0.61 eA-3
C150 0.788 0.056 0.574 !       0.61 eA-3
Q151 0.402 0.846 0.815 !       0.61 eA-3
Q152 0.035 0.814 0.201 !       0.60 eA-3
Q153 0.499 0.404 0.597 !       0.60 eA-3
Q154 0.762 0.858 0.551 !       0.60 eA-3
Q155 0.721 0.859 0.410 !       0.60 eA-3
Q156 0.903 0.468 0.706 !       0.60 eA-3
Q157 0.085 0.807 0.323 !       0.60 eA-3
Q158 0.649 0.593 0.386 !       0.59 eA-3
Q159 0.183 0.059 0.281 !       0.59 eA-3
Q160 0.376 0.857 0.706 !       0.59 eA-3
Q161 0.781 0.731 0.066 !       0.59 eA-3
Q162 0.437 0.826 0.893 !       0.59 eA-3
Q163 1.011 0.635 0.342 !       0.59 eA-3
Q164 0.072 0.343 0.482 !       0.59 eA-3
Q165 0.527 0.489 0.809 !       0.58 eA-3
Q166 0.133 0.780 0.080 !       0.58 eA-3
Q167 0.532 0.016 0.750 !       0.58 eA-3
Q168 0.244 0.783 0.438 !       0.58 eA-3
Q169 0.499 0.471 0.235 !       0.57 eA-3
Q170 0.398 0.876 0.109 !       0.56 eA-3
Q171 0.019 0.761 0.437 !       0.56 eA-3
Q172 0.312 0.908 0.163 !       0.56 eA-3
Q173 0.658 0.591 0.048 !       0.56 eA-3
Q174 1.001 0.542 0.733 !       0.56 eA-3
C175 0.404 0.153 0.564 !       0.56 eA-3
Q176 0.567 0.873 0.981 !       0.56 eA-3
Q177 0.870 0.359 0.577 !       0.56 eA-3
Q178 0.719 0.985 0.397 !       0.55 eA-3
Q179 0.497 0.872 0.658 !       0.55 eA-3
Q180 0.393 0.473 0.640 !       0.55 eA-3
Q181 0.424 0.373 0.988 !       0.55 eA-3
Q182 1.002 0.401 0.937 !       0.54 eA-3
Q183 0.346 0.158 0.676 !       0.54 eA-3
Q184 0.976 0.574 0.128 !       0.54 eA-3
Q185 0.285 0.913 0.735 !       0.54 eA-3
Q186 0.871 0.698 0.905 !       0.54 eA-3
Q187 0.874 0.828 0.511 !       0.54 eA-3
Q188 0.033 0.258 0.422 !       0.54 eA-3
Q189 0.331 0.409 0.004 !       0.54 eA-3
Q190 0.684 0.724 0.982 !       0.54 eA-3
Q191 0.951 0.672 0.255 !       0.54 eA-3
Q192 0.404 0.582 0.933 !       0.54 eA-3
Q193 0.063 0.592 0.687 !       0.54 eA-3
Q194 0.762 0.487 0.206 !       0.53 eA-3
Q195 0.556 0.064 0.096 !       0.53 eA-3
Q196 0.283 0.131 0.080 !       0.53 eA-3
Q197 0.554 0.972 0.281 !       0.53 eA-3
Q198 0.496 0.153 0.422 !       0.53 eA-3
Q199 0.183 0.822 0.457 !       0.53 eA-3
;
