# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_[LFe(MeCN)2](OTf)2_MeCN_0_5Et2O
_database_code_depnum_ccdc_archive 'CCDC 2216548'
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C31 H24 Fe N6), 4(C F3 O3 S), C4 H10 O, 2(C2 H3 N)'
_chemical_formula_sum            'C74 H64 F12 Fe2 N14 O13 S4'
_chemical_formula_weight         1825.33

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   20.555(3)
_cell_length_b                   12.9833(17)
_cell_length_c                   14.980(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.432(2)
_cell_angle_gamma                90
_cell_volume                     3954.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4456
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      23.08

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.572
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54195
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.861
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9892
_reflns_number_gt                7316
_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.
 
 _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       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+3.2128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9892
_refine_ls_number_parameters     573
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.26122(2) 0.43989(3) 0.23039(2) 0.01511(9) Uani 1 1 d . . . . .
F1 F 0.15790(9) -0.06182(14) -0.00476(11) 0.0375(4) Uani 1 1 d . . . . .
O1 O 0.11997(9) 0.08536(15) 0.19563(13) 0.0298(4) Uani 1 1 d . . . . .
S1 S 0.15211(3) -0.00095(5) 0.16071(4) 0.01920(14) Uani 1 1 d . . . . .
N1 N 0.22301(10) 0.58219(15) 0.20260(13) 0.0161(4) Uani 1 1 d . . . . .
C1 C 0.14540(12) 0.3126(2) 0.25582(17) 0.0208(5) Uani 1 1 d . . . . .
H1 H 0.169277 0.253218 0.242726 0.025 Uiso 1 1 calc R U . . .
N2 N 0.17214(10) 0.40403(16) 0.24832(13) 0.0172(4) Uani 1 1 d . . . . .
S2 S 0.43159(4) 0.24141(6) 0.54720(5) 0.03392(18) Uani 1 1 d . . . . .
F2 F 0.06928(8) 0.02069(16) 0.01227(11) 0.0401(4) Uani 1 1 d . . . . .
O2 O 0.22268(9) 0.00093(17) 0.17888(13) 0.0329(5) Uani 1 1 d . . . . .
C2 C 0.08309(13) 0.2993(2) 0.28235(18) 0.0248(6) Uani 1 1 d . . . . .
H2 H 0.065784 0.232078 0.287382 0.030 Uiso 1 1 calc R U . . .
N3 N 0.24057(10) 0.41516(16) 0.10094(13) 0.0176(4) Uani 1 1 d . . . . .
O3 O 0.12290(10) -0.09962(15) 0.17478(13) 0.0307(4) Uani 1 1 d . . . . .
F3 F 0.16040(10) 0.10152(15) 0.01236(13) 0.0453(5) Uani 1 1 d . . . . .
C3 C 0.04749(12) 0.3838(2) 0.30088(17) 0.0239(5) Uani 1 1 d . . . . .
H3 H 0.005771 0.375655 0.320151 0.029 Uiso 1 1 calc R U . . .
O4 O 0.38774(14) 0.1901(2) 0.48181(18) 0.0649(8) Uani 1 1 d . . . . .
N4 N 0.34509(10) 0.50558(16) 0.22047(14) 0.0189(4) Uani 1 1 d . . . . .
F4 F 0.50633(13) 0.2701(2) 0.42224(17) 0.0720(7) Uani 1 1 d . . . . .
C4 C 0.07359(12) 0.4834(2) 0.29099(17) 0.0200(5) Uani 1 1 d . . . . .
O5 O 0.48229(14) 0.1756(2) 0.5948(2) 0.0721(9) Uani 1 1 d . . . . .
N5 N 0.28099(10) 0.47338(16) 0.35905(14) 0.0193(4) Uani 1 1 d . . . . .
F5 F 0.43955(13) 0.3915(2) 0.43403(17) 0.0731(8) Uani 1 1 d . . . . .
C5 C 0.04066(12) 0.5753(2) 0.30783(17) 0.0219(5) Uani 1 1 d . . . . .
H5 H -0.001198 0.572294 0.327466 0.026 Uiso 1 1 calc R U . . .
O6 O 0.40506(14) 0.3083(2) 0.60581(18) 0.0630(8) Uani 1 1 d . . . . .
N6 N 0.29745(10) 0.30437(16) 0.25435(13) 0.0187(4) Uani 1 1 d . . . . .
F6 F 0.52537(14) 0.3731(2) 0.53221(18) 0.0891(9) Uani 1 1 d . . . . .
C6 C 0.06903(13) 0.6682(2) 0.29585(17) 0.0242(6) Uani 1 1 d . . . . .
H6 H 0.047136 0.729560 0.309075 0.029 Uiso 1 1 calc R U . . .
N7 N 0.3166(3) 0.7736(5) 0.4937(4) 0.115(2) Uani 1 1 d . . . . .
C7 C 0.13050(13) 0.6752(2) 0.26407(17) 0.0218(5) Uani 1 1 d . . . . .
H7 H 0.1459(13) 0.741(2) 0.2531(18) 0.018(7) Uiso 1 1 d . . . . .
C8 C 0.16363(12) 0.58798(19) 0.24795(16) 0.0172(5) Uani 1 1 d . . . . .
C9 C 0.13624(12) 0.49054(19) 0.26298(15) 0.0170(5) Uani 1 1 d . . . . .
C11 C 0.22998(14) 0.3227(2) -0.03949(17) 0.0255(6) Uani 1 1 d . . . . .
H11 H 0.237683 0.260786 -0.070026 0.031 Uiso 1 1 calc R U . . .
C10 C 0.24983(13) 0.33110(19) 0.05447(17) 0.0221(5) Uani 1 1 d . . . . .
H10 H 0.270812 0.273711 0.085818 0.027 Uiso 1 1 calc R U . . .
C12 C 0.19985(14) 0.4034(2) -0.08615(17) 0.0256(6) Uani 1 1 d . . . . .
H12 H 0.186041 0.398116 -0.149334 0.031 Uiso 1 1 calc R U . . .
C13 C 0.18915(13) 0.4959(2) -0.03977(17) 0.0221(5) Uani 1 1 d . . . . .
C16 C 0.17123(14) 0.6724(2) 0.06215(18) 0.0255(6) Uani 1 1 d . . . . .
H16 H 0.164829 0.732395 0.096160 0.031 Uiso 1 1 calc R U . . .
C15 C 0.15047(16) 0.6705(2) -0.03147(19) 0.0332(7) Uani 1 1 d . . . . .
H15 H 0.130229 0.729806 -0.060579 0.040 Uiso 1 1 calc R U . . .
C14 C 0.15891(15) 0.5849(2) -0.08121(18) 0.0298(6) Uani 1 1 d . . . . .
H14 H 0.144296 0.585076 -0.144390 0.036 Uiso 1 1 calc R U . . .
C17 C 0.20073(12) 0.58733(19) 0.10391(16) 0.0181(5) Uani 1 1 d . . . . .
C18 C 0.21047(11) 0.49829(18) 0.05471(16) 0.0174(5) Uani 1 1 d . . . . .
C19 C 0.40358(13) 0.4632(2) 0.21929(19) 0.0253(6) Uani 1 1 d . . . . .
H19 H 0.406177 0.390903 0.210859 0.030 Uiso 1 1 calc R U . . .
C21 C 0.45955(13) 0.6245(2) 0.2421(2) 0.0299(6) Uani 1 1 d . . . . .
H21 H 0.498904 0.663952 0.250894 0.036 Uiso 1 1 calc R U . . .
C20 C 0.46220(14) 0.5214(2) 0.2301(2) 0.0336(7) Uani 1 1 d . . . . .
H20 H 0.503303 0.488399 0.228913 0.040 Uiso 1 1 calc R U . . .
C22 C 0.39820(13) 0.6733(2) 0.24152(18) 0.0243(5) Uani 1 1 d . . . . .
C23 C 0.39089(14) 0.7800(2) 0.2520(2) 0.0324(7) Uani 1 1 d . . . . .
H23 H 0.428610 0.823142 0.261845 0.039 Uiso 1 1 calc R U . . .
C24 C 0.32968(14) 0.8217(2) 0.2481(2) 0.0354(7) Uani 1 1 d . . . . .
H24 H 0.325321 0.893961 0.254974 0.042 Uiso 1 1 calc R U . . .
C25 C 0.27278(14) 0.7600(2) 0.2340(2) 0.0293(6) Uani 1 1 d . . . . .
H25 H 0.2315(16) 0.791(2) 0.232(2) 0.034(8) Uiso 1 1 d . . . . .
C26 C 0.27812(12) 0.6557(2) 0.22627(17) 0.0193(5) Uani 1 1 d . . . . .
C27 C 0.34130(12) 0.61083(19) 0.22920(16) 0.0193(5) Uani 1 1 d . . . . .
C28 C 0.32021(12) 0.2242(2) 0.26748(16) 0.0199(5) Uani 1 1 d . . . . .
C29 C 0.34890(13) 0.1228(2) 0.28323(19) 0.0254(6) Uani 1 1 d . . . . .
H29A H 0.376814 0.121442 0.342163 0.038 Uiso 1 1 calc R U . . .
H29B H 0.375514 0.106657 0.235856 0.038 Uiso 1 1 calc R U . . .
H29C H 0.313787 0.071548 0.282319 0.038 Uiso 1 1 calc R U . . .
C30 C 0.29833(12) 0.4951(2) 0.43231(17) 0.0228(5) Uani 1 1 d . . . . .
C31 C 0.32218(15) 0.5234(3) 0.52515(19) 0.0391(8) Uani 1 1 d . . . . .
H31A H 0.288666 0.506820 0.563158 0.059 Uiso 1 1 calc R U . . .
H31B H 0.331422 0.597495 0.528532 0.059 Uiso 1 1 calc R U . . .
H31C H 0.362552 0.485079 0.546397 0.059 Uiso 1 1 calc R U . . .
C32 C 0.13380(13) 0.0156(2) 0.03881(18) 0.0262(6) Uani 1 1 d . . . . .
C33 C 0.47836(17) 0.3241(3) 0.4827(2) 0.0403(8) Uani 1 1 d . . . . .
C38 C 0.3496(3) 0.8439(5) 0.4918(3) 0.0692(14) Uani 1 1 d . . . . .
C39 C 0.3911(3) 0.9296(4) 0.4861(3) 0.0837(17) Uani 1 1 d . . . . .
H39A H 0.421444 0.914766 0.442982 0.126 Uiso 1 1 calc R U . . .
H39B H 0.416313 0.943443 0.545616 0.126 Uiso 1 1 calc R U . . .
H39C H 0.364397 0.989950 0.465725 0.126 Uiso 1 1 calc R U . . .
C34 C 0.0481(5) 0.3278(11) 0.0209(8) 0.067(3) Uani 0.5 1 d . . P A -1
H34A H 0.052716 0.264011 -0.012549 0.101 Uiso 0.5 1 calc R U P A -1
H34B H 0.019881 0.315194 0.067208 0.101 Uiso 0.5 1 calc R U P A -1
H34C H 0.091491 0.350848 0.049829 0.101 Uiso 0.5 1 calc R U P A -1
C35 C 0.0180(4) 0.4082(8) -0.0419(5) 0.052(2) Uani 0.5 1 d D . P A -1
H35A H 0.046195 0.421616 -0.088932 0.063 Uiso 0.5 1 calc R U P A -1
H35B H -0.025700 0.385364 -0.071970 0.063 Uiso 0.5 1 calc R U P A -1
O7 O 0.0117(6) 0.4997(9) 0.0092(12) 0.062(3) Uani 0.5 1 d D . P A -1
C36 C -0.0182(4) 0.5820(9) -0.0456(6) 0.066(3) Uani 0.5 1 d D . P A -1
H36A H -0.062444 0.560814 -0.075151 0.079 Uiso 0.5 1 calc R U P A -1
H36B H 0.008744 0.598542 -0.093334 0.079 Uiso 0.5 1 calc R U P A -1
C37 C -0.0241(6) 0.6785(15) 0.0135(11) 0.109(7) Uani 0.5 1 d . . P A -1
H37A H -0.045247 0.734286 -0.024143 0.164 Uiso 0.5 1 calc R U P A -1
H37B H 0.019854 0.700406 0.041325 0.164 Uiso 0.5 1 calc R U P A -1
H37C H -0.050641 0.661777 0.060853 0.164 Uiso 0.5 1 calc R U P A -1


_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 N6 1.924(2) . ?
Fe1 N2 1.946(2) . ?
Fe1 N4 1.949(2) . ?
Fe1 N3 1.950(2) . ?
Fe1 N5 1.959(2) . ?
Fe1 N1 2.027(2) . ?
F1 C32 1.333(3) . ?
O1 S1 1.4378(19) . ?
S1 O2 1.4362(19) . ?
S1 O3 1.443(2) . ?
S1 C32 1.822(3) . ?
N1 C8 1.483(3) . ?
N1 C17 1.484(3) . ?
N1 C26 1.484(3) . ?
C1 N2 1.320(3) . ?
C1 C2 1.406(4) . ?
C1 H1 0.9500 . ?
N2 C9 1.379(3) . ?
S2 O4 1.399(3) . ?
S2 O6 1.401(3) . ?
S2 O5 1.451(3) . ?
S2 C33 1.812(3) . ?
F2 C32 1.329(3) . ?
C2 C3 1.369(4) . ?
C2 H2 0.9500 . ?
N3 C10 1.323(3) . ?
N3 C18 1.379(3) . ?
F3 C32 1.328(3) . ?
C3 C4 1.416(4) . ?
C3 H3 0.9500 . ?
N4 C19 1.325(3) . ?
N4 C27 1.376(3) . ?
F4 C33 1.340(4) . ?
C4 C5 1.412(4) . ?
C4 C9 1.415(3) . ?
N5 C30 1.139(3) . ?
F5 C33 1.328(4) . ?
C5 C6 1.364(4) . ?
C5 H5 0.9500 . ?
N6 C28 1.146(3) . ?
F6 C33 1.296(4) . ?
C6 C7 1.417(4) . ?
C6 H6 0.9500 . ?
N7 C38 1.140(7) . ?
C7 C8 1.361(3) . ?
C7 H7 0.94(3) . ?
C8 C9 1.416(3) . ?
C11 C12 1.358(4) . ?
C11 C10 1.411(3) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.420(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(4) . ?
C13 C18 1.419(3) . ?
C16 C17 1.367(3) . ?
C16 C15 1.405(4) . ?
C16 H16 0.9500 . ?
C15 C14 1.364(4) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C17 C18 1.401(3) . ?
C19 C20 1.411(4) . ?
C19 H19 0.9500 . ?
C21 C20 1.353(4) . ?
C21 C22 1.410(4) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.406(4) . ?
C22 C27 1.413(3) . ?
C23 C24 1.363(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(4) . ?
C25 H25 0.94(3) . ?
C26 C27 1.418(3) . ?
C28 C29 1.448(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.452(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C38 C39 1.412(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C34 C35 1.479(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O7 1.430(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O7 C36 1.430(13) . ?
C36 C37 1.549(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
N6 Fe1 N2 95.84(9) . . ?
N6 Fe1 N4 95.28(9) . . ?
N2 Fe1 N4 167.50(9) . . ?
N6 Fe1 N3 93.26(8) . . ?
N2 Fe1 N3 91.48(8) . . ?
N4 Fe1 N3 93.57(8) . . ?
N6 Fe1 N5 90.04(9) . . ?
N2 Fe1 N5 88.91(8) . . ?
N4 Fe1 N5 85.39(8) . . ?
N3 Fe1 N5 176.63(9) . . ?
N6 Fe1 N1 178.91(8) . . ?
N2 Fe1 N1 84.39(8) . . ?
N4 Fe1 N1 84.60(8) . . ?
N3 Fe1 N1 85.67(8) . . ?
N5 Fe1 N1 91.03(8) . . ?
O2 S1 O1 115.02(12) . . ?
O2 S1 O3 114.68(13) . . ?
O1 S1 O3 114.55(12) . . ?
O2 S1 C32 104.03(12) . . ?
O1 S1 C32 103.55(13) . . ?
O3 S1 C32 102.82(12) . . ?
C8 N1 C17 107.44(18) . . ?
C8 N1 C26 120.56(19) . . ?
C17 N1 C26 108.81(18) . . ?
C8 N1 Fe1 105.80(14) . . ?
C17 N1 Fe1 107.42(14) . . ?
C26 N1 Fe1 106.14(15) . . ?
N2 C1 C2 122.9(2) . . ?
N2 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 N2 C9 118.7(2) . . ?
C1 N2 Fe1 129.73(17) . . ?
C9 N2 Fe1 111.32(16) . . ?
O4 S2 O6 117.64(18) . . ?
O4 S2 O5 114.0(2) . . ?
O6 S2 O5 112.0(2) . . ?
O4 S2 C33 104.28(17) . . ?
O6 S2 C33 104.64(16) . . ?
O5 S2 C33 102.23(16) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C10 N3 C18 118.0(2) . . ?
C10 N3 Fe1 129.20(18) . . ?
C18 N3 Fe1 112.76(16) . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C19 N4 C27 118.5(2) . . ?
C19 N4 Fe1 129.36(18) . . ?
C27 N4 Fe1 111.37(16) . . ?
C5 C4 C9 118.6(2) . . ?
C5 C4 C3 123.6(2) . . ?
C9 C4 C3 117.8(2) . . ?
C30 N5 Fe1 173.5(2) . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C28 N6 Fe1 178.4(2) . . ?
C5 C6 C7 121.3(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 122.7(17) . . ?
C6 C7 H7 117.2(17) . . ?
C7 C8 C9 119.6(2) . . ?
C7 C8 N1 126.2(2) . . ?
C9 C8 N1 113.6(2) . . ?
N2 C9 C4 121.7(2) . . ?
N2 C9 C8 117.9(2) . . ?
C4 C9 C8 120.4(2) . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N3 C10 C11 123.1(2) . . ?
N3 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C18 118.2(2) . . ?
C14 C13 C12 124.5(2) . . ?
C18 C13 C12 117.3(2) . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C17 C18 120.9(2) . . ?
C16 C17 N1 122.9(2) . . ?
C18 C17 N1 116.1(2) . . ?
N3 C18 C17 118.0(2) . . ?
N3 C18 C13 122.3(2) . . ?
C17 C18 C13 119.7(2) . . ?
N4 C19 C20 122.5(3) . . ?
N4 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C23 C22 C21 123.5(3) . . ?
C23 C22 C27 118.7(2) . . ?
C21 C22 C27 117.8(2) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 121(2) . . ?
C24 C25 H25 119(2) . . ?
C25 C26 C27 119.3(2) . . ?
C25 C26 N1 126.2(2) . . ?
C27 C26 N1 114.0(2) . . ?
N4 C27 C22 121.7(2) . . ?
N4 C27 C26 118.0(2) . . ?
C22 C27 C26 120.3(2) . . ?
N6 C28 C29 179.5(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 178.5(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F3 C32 F2 107.8(2) . . ?
F3 C32 F1 106.8(2) . . ?
F2 C32 F1 108.5(2) . . ?
F3 C32 S1 111.37(19) . . ?
F2 C32 S1 110.85(19) . . ?
F1 C32 S1 111.39(19) . . ?
F6 C33 F5 109.1(3) . . ?
F6 C33 F4 106.6(3) . . ?
F5 C33 F4 104.8(3) . . ?
F6 C33 S2 113.3(2) . . ?
F5 C33 S2 111.1(2) . . ?
F4 C33 S2 111.4(2) . . ?
N7 C38 C39 177.7(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C35 C34 107.9(10) . . ?
O7 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
O7 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 O7 C36 112.3(12) . . ?
O7 C36 C37 109.8(12) . . ?
O7 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
O7 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C2 C1 N2 C9 -3.1(4) . . . . ?
C2 C1 N2 Fe1 169.98(19) . . . . ?
N2 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 179.6(3) . . . . ?
C2 C3 C4 C9 -0.6(4) . . . . ?
C9 C4 C5 C6 0.8(4) . . . . ?
C3 C4 C5 C6 -179.4(2) . . . . ?
C4 C5 C6 C7 1.9(4) . . . . ?
C5 C6 C7 C8 -2.4(4) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C6 C7 C8 N1 170.6(2) . . . . ?
C17 N1 C8 C7 -80.5(3) . . . . ?
C26 N1 C8 C7 44.8(3) . . . . ?
Fe1 N1 C8 C7 165.0(2) . . . . ?
C17 N1 C8 C9 90.4(2) . . . . ?
C26 N1 C8 C9 -144.3(2) . . . . ?
Fe1 N1 C8 C9 -24.1(2) . . . . ?
C1 N2 C9 C4 3.9(3) . . . . ?
Fe1 N2 C9 C4 -170.43(18) . . . . ?
C1 N2 C9 C8 -175.3(2) . . . . ?
Fe1 N2 C9 C8 10.4(3) . . . . ?
C5 C4 C9 N2 177.8(2) . . . . ?
C3 C4 C9 N2 -2.0(3) . . . . ?
C5 C4 C9 C8 -3.1(3) . . . . ?
C3 C4 C9 C8 177.1(2) . . . . ?
C7 C8 C9 N2 -178.2(2) . . . . ?
N1 C8 C9 N2 10.2(3) . . . . ?
C7 C8 C9 C4 2.6(4) . . . . ?
N1 C8 C9 C4 -169.0(2) . . . . ?
C18 N3 C10 C11 -0.4(4) . . . . ?
Fe1 N3 C10 C11 177.45(19) . . . . ?
C12 C11 C10 N3 0.0(4) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 C14 179.4(3) . . . . ?
C11 C12 C13 C18 -0.5(4) . . . . ?
C17 C16 C15 C14 0.4(5) . . . . ?
C16 C15 C14 C13 -0.3(5) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
C12 C13 C14 C15 179.9(3) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C15 C16 C17 N1 -178.9(2) . . . . ?
C8 N1 C17 C16 65.4(3) . . . . ?
C26 N1 C17 C16 -66.7(3) . . . . ?
Fe1 N1 C17 C16 178.8(2) . . . . ?
C8 N1 C17 C18 -113.5(2) . . . . ?
C26 N1 C17 C18 114.4(2) . . . . ?
Fe1 N1 C17 C18 -0.1(2) . . . . ?
C10 N3 C18 C17 -179.9(2) . . . . ?
Fe1 N3 C18 C17 1.8(3) . . . . ?
C10 N3 C18 C13 0.4(3) . . . . ?
Fe1 N3 C18 C13 -177.83(19) . . . . ?
C16 C17 C18 N3 180.0(2) . . . . ?
N1 C17 C18 N3 -1.2(3) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
N1 C17 C18 C13 178.5(2) . . . . ?
C14 C13 C18 N3 -179.9(2) . . . . ?
C12 C13 C18 N3 0.1(4) . . . . ?
C14 C13 C18 C17 0.4(4) . . . . ?
C12 C13 C18 C17 -179.6(2) . . . . ?
C27 N4 C19 C20 2.5(4) . . . . ?
Fe1 N4 C19 C20 -166.8(2) . . . . ?
C22 C21 C20 C19 -1.6(5) . . . . ?
N4 C19 C20 C21 0.0(5) . . . . ?
C20 C21 C22 C23 -178.9(3) . . . . ?
C20 C21 C22 C27 0.7(4) . . . . ?
C21 C22 C23 C24 178.1(3) . . . . ?
C27 C22 C23 C24 -1.5(4) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 1.7(5) . . . . ?
C24 C25 C26 C27 -2.3(4) . . . . ?
C24 C25 C26 N1 -173.6(3) . . . . ?
C8 N1 C26 C25 -47.3(4) . . . . ?
C17 N1 C26 C25 77.4(3) . . . . ?
Fe1 N1 C26 C25 -167.3(2) . . . . ?
C8 N1 C26 C27 141.0(2) . . . . ?
C17 N1 C26 C27 -94.4(2) . . . . ?
Fe1 N1 C26 C27 21.0(2) . . . . ?
C19 N4 C27 C22 -3.3(4) . . . . ?
Fe1 N4 C27 C22 167.79(19) . . . . ?
C19 N4 C27 C26 177.2(2) . . . . ?
Fe1 N4 C27 C26 -11.7(3) . . . . ?
C23 C22 C27 N4 -178.6(2) . . . . ?
C21 C22 C27 N4 1.8(4) . . . . ?
C23 C22 C27 C26 0.9(4) . . . . ?
C21 C22 C27 C26 -178.8(2) . . . . ?
C25 C26 C27 N4 -179.5(2) . . . . ?
N1 C26 C27 N4 -7.1(3) . . . . ?
C25 C26 C27 C22 1.1(4) . . . . ?
N1 C26 C27 C22 173.4(2) . . . . ?
O2 S1 C32 F3 -56.8(2) . . . . ?
O1 S1 C32 F3 63.8(2) . . . . ?
O3 S1 C32 F3 -176.70(19) . . . . ?
O2 S1 C32 F2 -176.8(2) . . . . ?
O1 S1 C32 F2 -56.2(2) . . . . ?
O3 S1 C32 F2 63.3(2) . . . . ?
O2 S1 C32 F1 62.3(2) . . . . ?
O1 S1 C32 F1 -177.15(18) . . . . ?
O3 S1 C32 F1 -57.6(2) . . . . ?
O4 S2 C33 F6 -175.3(3) . . . . ?
O6 S2 C33 F6 60.6(3) . . . . ?
O5 S2 C33 F6 -56.3(3) . . . . ?
O4 S2 C33 F5 61.4(3) . . . . ?
O6 S2 C33 F5 -62.8(3) . . . . ?
O5 S2 C33 F5 -179.6(3) . . . . ?
O4 S2 C33 F4 -55.1(3) . . . . ?
O6 S2 C33 F4 -179.3(3) . . . . ?
O5 S2 C33 F4 63.9(3) . . . . ?
C34 C35 O7 C36 -178.9(10) . . . . ?
C35 O7 C36 C37 179.7(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O1 0.95 2.46 3.107(3) 125.0 . yes
C7 H7 O3 0.94(3) 2.39(3) 3.210(3) 146(2) 1_565 yes
C10 H10 N6 0.95 2.54 3.031(3) 112.7 . yes
C29 H29A O4 0.98 2.25 3.091(4) 142.6 . yes
C29 H29B O6 0.98 2.39 3.178(4) 136.5 4_565 yes
C29 H29C O2 0.98 2.43 3.238(3) 139.7 . yes
C31 H31A O2 0.98 2.35 3.312(4) 165.3 4_566 yes
C31 H31B N7 0.98 2.35 3.281(7) 157.4 . yes
C31 H31C O6 0.98 2.57 3.400(5) 142.7 . yes
C39 H39A O5 0.98 2.44 3.321(6) 149.7 3_666 yes

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.083


####################################################################### 
# 
# 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_[LFe(OTf)(MeCN)](OTf)x0_5Et2O
_database_code_depnum_ccdc_archive 'CCDC 2216549'
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT934_[LFe(OTf)(MeCN)](OTf)x0_5Et2O 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check
RESPONSE: These two reflections are both at low resolution (7.75, 2.78 Angstoems) and may be a result of the crude electron gas approximation of the bypass algorithm. A tentative refinement of an atomic model however gave an even worse agreement with the data. We see no reason to exclude these reflections from the refinement.
;
# Added during the CSD deposition process: Saturday 29 October 2022 09:07 PM
# end Validation Reply Form



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C30 H21 F3 Fe N5 O3 S), 2(C F3 O3 S), C4 H10 O'
_chemical_formula_sum            'C66 H52 F12 Fe2 N10 O13 S4'
_chemical_formula_weight         1661.11

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.191(3)
_cell_length_b                   12.900(3)
_cell_length_c                   19.623(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.60(3)
_cell_angle_gamma                90
_cell_volume                     3551.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    51213
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      32.87

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2744
_exptl_absorpt_correction_T_max  0.7918
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85385
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.290
_diffrn_reflns_theta_max         33.830
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13495
_reflns_number_gt                6043
_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       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         13495
_refine_ls_number_parameters     534
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_restrained_S_all      0.869
_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 0.34041(2) 0.25929(2) 0.56112(2) 0.03231(8) Uani 1 1 d . . . . .
F1 F 0.28741(9) 0.36331(9) 0.37106(6) 0.0539(3) Uani 1 1 d . . . . .
S1 S 0.46239(4) 0.31087(4) 0.42043(2) 0.03498(12) Uani 1 1 d . . . . .
O1 O 0.42580(9) 0.25117(9) 0.47397(6) 0.0362(3) Uani 1 1 d . . . . .
N1 N 0.36190(11) 0.09070(11) 0.59785(7) 0.0302(3) Uani 1 1 d . . . . .
C1 C 0.16942(14) 0.20061(16) 0.44716(10) 0.0382(5) Uani 1 1 d . . . . .
H1 H 0.143276 0.266947 0.453962 0.046 Uiso 1 1 calc R U . . .
O2 O 0.53397(10) 0.25673(10) 0.38955(7) 0.0429(3) Uani 1 1 d . . . . .
F2 F 0.38508(9) 0.36555(10) 0.29688(6) 0.0560(3) Uani 1 1 d . . . . .
N2 N 0.24207(11) 0.16827(11) 0.49239(8) 0.0318(4) Uani 1 1 d . . . . .
C2 C 0.12905(14) 0.14295(16) 0.39012(11) 0.0411(5) Uani 1 1 d . . . . .
H2 H 0.074361 0.167548 0.360687 0.049 Uiso 1 1 calc R U . . .
O3 O 0.48066(10) 0.41716(10) 0.43696(7) 0.0454(4) Uani 1 1 d . . . . .
F3 F 0.33379(9) 0.22055(10) 0.33084(7) 0.0578(3) Uani 1 1 d . . . . .
N3 N 0.25643(11) 0.25091(11) 0.64347(8) 0.0331(4) Uani 1 1 d . . . . .
C3 C 0.16953(14) 0.05080(15) 0.37748(10) 0.0397(5) Uani 1 1 d . . . . .
H3 H 0.144878 0.011992 0.337643 0.048 Uiso 1 1 calc R U . . .
N4 N 0.47149(11) 0.26722(11) 0.62785(7) 0.0317(4) Uani 1 1 d . . . . .
C4 C 0.24771(14) 0.01262(14) 0.42308(9) 0.0338(4) Uani 1 1 d . . . . .
N5 N 0.30883(12) 0.41476(12) 0.53735(9) 0.0413(4) Uani 1 1 d . . . . .
C5 C 0.29514(14) -0.08169(14) 0.41351(10) 0.0378(5) Uani 1 1 d . . . . .
H5 H 0.274664 -0.123338 0.374155 0.045 Uiso 1 1 calc R U . . .
C6 C 0.36951(14) -0.11245(14) 0.46037(10) 0.0384(5) Uani 1 1 d . . . . .
H6 H 0.402814 -0.173983 0.452131 0.046 Uiso 1 1 calc R U . . .
C7 C 0.39896(14) -0.05542(13) 0.52126(10) 0.0338(4) Uani 1 1 d . . . . .
H7 H 0.451437 -0.078414 0.553533 0.041 Uiso 1 1 calc R U . . .
C8 C 0.35146(13) 0.03280(13) 0.53328(9) 0.0313(4) Uani 1 1 d . . . . .
C9 C 0.27930(13) 0.07220(13) 0.48222(9) 0.0306(4) Uani 1 1 d . . . . .
C10 C 0.21134(15) 0.32847(14) 0.66880(10) 0.0396(5) Uani 1 1 d . . . . .
H10 H 0.228288 0.397265 0.658330 0.048 Uiso 1 1 calc R U . . .
C12 C 0.11338(15) 0.21743(15) 0.72451(10) 0.0433(5) Uani 1 1 d . . . . .
H12 H 0.064330 0.206862 0.751843 0.052 Uiso 1 1 calc R U . . .
C11 C 0.13995(15) 0.31462(15) 0.71023(10) 0.0445(5) Uani 1 1 d . . . . .
H11 H 0.110646 0.372839 0.728034 0.053 Uiso 1 1 calc R U . . .
C13 C 0.15886(14) 0.13120(14) 0.69860(9) 0.0358(5) Uani 1 1 d . . . . .
C14 C 0.13153(14) 0.02762(15) 0.70890(10) 0.0401(5) Uani 1 1 d . . . . .
H14 H 0.082292 0.013357 0.735451 0.048 Uiso 1 1 calc R U . . .
C19 C 0.52230(15) 0.35250(14) 0.64070(10) 0.0385(5) Uani 1 1 d . . . . .
H19 H 0.501498 0.413673 0.615977 0.046 Uiso 1 1 calc R U . . .
C18 C 0.23222(14) 0.15174(14) 0.65988(9) 0.0324(4) Uani 1 1 d . . . . .
C17 C 0.28033(13) 0.06732(13) 0.63406(9) 0.0315(4) Uani 1 1 d . . . . .
C16 C 0.25135(14) -0.03189(14) 0.64351(9) 0.0363(5) Uani 1 1 d . . . . .
H16 H 0.282456 -0.088015 0.624793 0.044 Uiso 1 1 calc R U . . .
C15 C 0.17605(14) -0.05175(15) 0.68061(10) 0.0405(5) Uani 1 1 d . . . . .
H15 H 0.155916 -0.121092 0.686071 0.049 Uiso 1 1 calc R U . . .
C20 C 0.60556(16) 0.35719(15) 0.68913(11) 0.0458(5) Uani 1 1 d . . . . .
H20 H 0.640201 0.420201 0.696688 0.055 Uiso 1 1 calc R U . . .
C21 C 0.63625(15) 0.26984(15) 0.72533(10) 0.0425(5) Uani 1 1 d . . . . .
H21 H 0.691438 0.272076 0.759297 0.051 Uiso 1 1 calc R U . . .
C22 C 0.58508(15) 0.17616(14) 0.71174(9) 0.0365(5) Uani 1 1 d . . . . .
C23 C 0.61580(15) 0.08172(15) 0.74491(10) 0.0390(5) Uani 1 1 d . . . . .
H23 H 0.670626 0.080439 0.779231 0.047 Uiso 1 1 calc R U . . .
C24 C 0.56647(14) -0.00660(15) 0.72735(10) 0.0391(5) Uani 1 1 d . . . . .
H24 H 0.588563 -0.070163 0.748396 0.047 Uiso 1 1 calc R U . . .
C25 C 0.48318(14) -0.00586(14) 0.67855(9) 0.0352(4) Uani 1 1 d . . . . .
H25 H 0.448669 -0.068433 0.668297 0.042 Uiso 1 1 calc R U . . .
C26 C 0.45107(13) 0.08386(13) 0.64555(9) 0.0307(4) Uani 1 1 d . . . . .
C27 C 0.50216(13) 0.17737(13) 0.66188(9) 0.0312(4) Uani 1 1 d . . . . .
C28 C 0.29849(14) 0.49936(16) 0.52421(11) 0.0432(5) Uani 1 1 d . . . . .
C29 C 0.28436(18) 0.60888(16) 0.50613(14) 0.0679(8) Uani 1 1 d . . . . .
H29A H 0.319446 0.625866 0.468202 0.102 Uiso 1 1 calc R U . . .
H29B H 0.307876 0.651848 0.546265 0.102 Uiso 1 1 calc R U . . .
H29C H 0.216310 0.622282 0.491796 0.102 Uiso 1 1 calc R U . . .
C30 C 0.36215(15) 0.31483(16) 0.35171(10) 0.0429(5) Uani 1 1 d . . . . .
F4 F 0.0101(6) 0.0988(5) 0.9577(2) 0.075(2) Uani 0.531(11) 1 d D U P A 1
F5 F 0.0875(4) 0.0684(4) 0.8752(3) 0.0583(13) Uani 0.531(11) 1 d D U P A 1
F6 F -0.0108(6) -0.0459(3) 0.9032(2) 0.0754(18) Uani 0.531(11) 1 d D U P A 1
C31 C 0.0013(7) 0.0555(6) 0.8965(4) 0.050(3) Uani 0.531(11) 1 d D U P A 1
O4 O -0.1761(4) 0.0896(4) 0.8649(4) 0.067(2) Uani 0.531(11) 1 d D . P A 1
O5 O -0.0631(12) 0.2195(8) 0.8374(6) 0.046(2) Uani 0.531(11) 1 d D . P A 1
O6 O -0.0803(5) 0.0583(6) 0.7729(4) 0.0347(12) Uani 0.531(11) 1 d D . P A 1
S2 S -0.0916(3) 0.1143(3) 0.8346(3) 0.0382(8) Uani 0.531(11) 1 d D . P A 1
F4' F -0.0323(5) 0.1281(6) 0.9581(3) 0.0761(17) Uani 0.469(11) 1 d D U P A 2
F5' F 0.0523(6) 0.0531(7) 0.8923(4) 0.092(3) Uani 0.469(11) 1 d D U P A 2
F6' F -0.0743(8) -0.0188(6) 0.9163(4) 0.113(3) Uani 0.469(11) 1 d D U P A 2
C31' C -0.0375(8) 0.0724(8) 0.9019(5) 0.060(3) Uani 0.469(11) 1 d D U P A 2
O4' O -0.1974(4) 0.1470(10) 0.8497(3) 0.101(3) Uani 0.469(11) 1 d D . P A 2
O5' O -0.0570(13) 0.2286(9) 0.8202(7) 0.042(2) Uani 0.469(11) 1 d D . P A 2
O6' O -0.1093(9) 0.0629(8) 0.7740(5) 0.093(3) Uani 0.469(11) 1 d D . P A 2
S2' S -0.1077(4) 0.1330(5) 0.8295(3) 0.0570(13) Uani 0.469(11) 1 d D . P A 2


_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 N5 2.0925(16) . ?
Fe1 N4 2.1111(17) . ?
Fe1 N2 2.1406(17) . ?
Fe1 N3 2.1492(16) . ?
Fe1 O1 2.2413(13) . ?
Fe1 N1 2.2971(14) . ?
F1 C30 1.334(2) . ?
S1 O3 1.4239(14) . ?
S1 O2 1.4391(14) . ?
S1 O1 1.4593(12) . ?
S1 C30 1.808(2) . ?
N1 C8 1.459(2) . ?
N1 C26 1.460(2) . ?
N1 C17 1.477(2) . ?
C1 N2 1.323(2) . ?
C1 C2 1.394(3) . ?
C1 H1 0.9500 . ?
F2 C30 1.340(2) . ?
N2 C9 1.374(2) . ?
C2 C3 1.359(3) . ?
C2 H2 0.9500 . ?
F3 C30 1.327(2) . ?
N3 C10 1.324(2) . ?
N3 C18 1.375(2) . ?
C3 C4 1.406(3) . ?
C3 H3 0.9500 . ?
N4 C19 1.319(2) . ?
N4 C27 1.375(2) . ?
C4 C9 1.408(3) . ?
C4 C5 1.416(2) . ?
N5 C28 1.126(2) . ?
C5 C6 1.351(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.361(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(2) . ?
C10 C11 1.402(3) . ?
C10 H10 0.9500 . ?
C12 C11 1.351(3) . ?
C12 C13 1.418(3) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C13 C18 1.403(2) . ?
C13 C14 1.414(3) . ?
C14 C15 1.364(3) . ?
C14 H14 0.9500 . ?
C19 C20 1.403(3) . ?
C19 H19 0.9500 . ?
C18 C17 1.418(2) . ?
C17 C16 1.365(2) . ?
C16 C15 1.404(3) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C20 C21 1.368(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.414(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.413(3) . ?
C22 C23 1.419(2) . ?
C23 C24 1.354(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.419(2) . ?
C28 C29 1.463(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
F4 C31 1.313(8) . ?
F5 C31 1.361(9) . ?
F6 C31 1.328(8) . ?
C31 S2 1.819(8) . ?
O4 S2 1.451(5) . ?
O5 S2 1.415(8) . ?
O6 S2 1.439(7) . ?
F4' C31' 1.309(9) . ?
F5' C31' 1.339(9) . ?
F6' C31' 1.335(9) . ?
C31' S2' 1.789(10) . ?
O4' S2' 1.400(6) . ?
O5' S2' 1.452(9) . ?
O6' S2' 1.414(8) . ?

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
N5 Fe1 N4 103.37(6) . . ?
N5 Fe1 N2 106.72(6) . . ?
N4 Fe1 N2 148.03(6) . . ?
N5 Fe1 N3 95.25(6) . . ?
N4 Fe1 N3 94.14(6) . . ?
N2 Fe1 N3 93.65(6) . . ?
N5 Fe1 O1 89.82(5) . . ?
N4 Fe1 O1 87.06(5) . . ?
N2 Fe1 O1 82.51(5) . . ?
N3 Fe1 O1 174.36(5) . . ?
N5 Fe1 N1 172.47(6) . . ?
N4 Fe1 N1 77.75(6) . . ?
N2 Fe1 N1 73.85(6) . . ?
N3 Fe1 N1 77.23(5) . . ?
O1 Fe1 N1 97.68(5) . . ?
O3 S1 O2 116.58(8) . . ?
O3 S1 O1 114.61(8) . . ?
O2 S1 O1 113.36(8) . . ?
O3 S1 C30 103.82(9) . . ?
O2 S1 C30 103.05(9) . . ?
O1 S1 C30 103.11(9) . . ?
S1 O1 Fe1 144.67(8) . . ?
C8 N1 C26 119.45(14) . . ?
C8 N1 C17 109.15(14) . . ?
C26 N1 C17 110.22(13) . . ?
C8 N1 Fe1 102.75(10) . . ?
C26 N1 Fe1 108.68(10) . . ?
C17 N1 Fe1 105.51(10) . . ?
N2 C1 C2 123.77(19) . . ?
N2 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 N2 C9 117.71(17) . . ?
C1 N2 Fe1 128.23(13) . . ?
C9 N2 Fe1 110.97(12) . . ?
C3 C2 C1 118.63(19) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C10 N3 C18 117.61(16) . . ?
C10 N3 Fe1 126.71(13) . . ?
C18 N3 Fe1 114.13(11) . . ?
C2 C3 C4 120.34(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C19 N4 C27 119.06(17) . . ?
C19 N4 Fe1 124.39(13) . . ?
C27 N4 Fe1 116.48(12) . . ?
C3 C4 C9 117.19(17) . . ?
C3 C4 C5 124.19(18) . . ?
C9 C4 C5 118.62(17) . . ?
C28 N5 Fe1 175.09(16) . . ?
C6 C5 C4 120.02(18) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.66(18) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 119.37(18) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.14(17) . . ?
C7 C8 N1 126.14(17) . . ?
C9 C8 N1 113.55(15) . . ?
N2 C9 C4 122.02(16) . . ?
N2 C9 C8 118.32(16) . . ?
C4 C9 C8 119.66(16) . . ?
N3 C10 C11 123.58(18) . . ?
N3 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C11 C12 C13 119.85(19) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C11 C10 119.14(17) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C18 C13 C14 119.83(17) . . ?
C18 C13 C12 117.42(17) . . ?
C14 C13 C12 122.74(18) . . ?
C15 C14 C13 119.84(19) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N4 C19 C20 123.14(18) . . ?
N4 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
N3 C18 C13 122.28(16) . . ?
N3 C18 C17 118.70(17) . . ?
C13 C18 C17 118.96(17) . . ?
C16 C17 C18 120.02(17) . . ?
C16 C17 N1 122.03(15) . . ?
C18 C17 N1 117.95(16) . . ?
C17 C16 C15 120.64(17) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C14 C15 C16 120.59(18) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C27 C22 C21 118.15(17) . . ?
C27 C22 C23 119.60(18) . . ?
C21 C22 C23 122.2(2) . . ?
C24 C23 C22 119.60(19) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.17(18) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 120.93(18) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.25(18) . . ?
C25 C26 N1 123.31(17) . . ?
C27 C26 N1 117.25(15) . . ?
N4 C27 C22 121.04(17) . . ?
N4 C27 C26 119.52(17) . . ?
C22 C27 C26 119.42(16) . . ?
N5 C28 C29 179.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F3 C30 F1 107.47(17) . . ?
F3 C30 F2 107.37(16) . . ?
F1 C30 F2 107.36(16) . . ?
F3 C30 S1 111.90(14) . . ?
F1 C30 S1 111.78(14) . . ?
F2 C30 S1 110.74(15) . . ?
F4 C31 F6 109.0(6) . . ?
F4 C31 F5 105.1(6) . . ?
F6 C31 F5 106.6(6) . . ?
F4 C31 S2 113.2(6) . . ?
F6 C31 S2 112.7(5) . . ?
F5 C31 S2 109.8(5) . . ?
O5 S2 O6 116.5(6) . . ?
O5 S2 O4 116.4(6) . . ?
O6 S2 O4 115.9(4) . . ?
O5 S2 C31 101.5(7) . . ?
O6 S2 C31 101.1(5) . . ?
O4 S2 C31 101.3(4) . . ?
F4' C31' F6' 106.3(8) . . ?
F4' C31' F5' 106.6(8) . . ?
F6' C31' F5' 106.0(9) . . ?
F4' C31' S2' 112.6(7) . . ?
F6' C31' S2' 111.4(6) . . ?
F5' C31' S2' 113.5(8) . . ?
O4' S2' O6' 112.9(6) . . ?
O4' S2' O5' 114.5(8) . . ?
O6' S2' O5' 113.4(7) . . ?
O4' S2' C31' 104.7(5) . . ?
O6' S2' C31' 106.0(6) . . ?
O5' S2' C31' 104.1(8) . . ?

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
O3 S1 O1 Fe1 29.48(17) . . . . ?
O2 S1 O1 Fe1 166.69(12) . . . . ?
C30 S1 O1 Fe1 -82.63(15) . . . . ?
C2 C1 N2 C9 -0.1(3) . . . . ?
C2 C1 N2 Fe1 158.06(14) . . . . ?
N2 C1 C2 C3 -4.0(3) . . . . ?
C1 C2 C3 C4 3.0(3) . . . . ?
C2 C3 C4 C9 1.8(3) . . . . ?
C2 C3 C4 C5 -179.05(18) . . . . ?
C3 C4 C5 C6 -179.67(18) . . . . ?
C9 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C7 3.3(3) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C6 C7 C8 C9 -6.0(3) . . . . ?
C6 C7 C8 N1 169.03(17) . . . . ?
C26 N1 C8 C7 25.7(3) . . . . ?
C17 N1 C8 C7 -102.3(2) . . . . ?
Fe1 N1 C8 C7 146.01(16) . . . . ?
C26 N1 C8 C9 -158.97(15) . . . . ?
C17 N1 C8 C9 72.99(18) . . . . ?
Fe1 N1 C8 C9 -38.66(16) . . . . ?
C1 N2 C9 C4 5.3(2) . . . . ?
Fe1 N2 C9 C4 -156.51(14) . . . . ?
C1 N2 C9 C8 -174.61(16) . . . . ?
Fe1 N2 C9 C8 23.61(19) . . . . ?
C3 C4 C9 N2 -6.1(3) . . . . ?
C5 C4 C9 N2 174.70(16) . . . . ?
C3 C4 C9 C8 173.81(17) . . . . ?
C5 C4 C9 C8 -5.4(3) . . . . ?
C7 C8 C9 N2 -171.35(16) . . . . ?
N1 C8 C9 N2 13.0(2) . . . . ?
C7 C8 C9 C4 8.8(3) . . . . ?
N1 C8 C9 C4 -166.88(15) . . . . ?
C18 N3 C10 C11 -1.0(3) . . . . ?
Fe1 N3 C10 C11 163.93(15) . . . . ?
C13 C12 C11 C10 1.1(3) . . . . ?
N3 C10 C11 C12 -1.4(3) . . . . ?
C11 C12 C13 C18 1.4(3) . . . . ?
C11 C12 C13 C14 -176.98(19) . . . . ?
C18 C13 C14 C15 -0.6(3) . . . . ?
C12 C13 C14 C15 177.77(19) . . . . ?
C27 N4 C19 C20 -1.8(3) . . . . ?
Fe1 N4 C19 C20 175.13(14) . . . . ?
C10 N3 C18 C13 3.7(3) . . . . ?
Fe1 N3 C18 C13 -163.10(14) . . . . ?
C10 N3 C18 C17 -179.25(17) . . . . ?
Fe1 N3 C18 C17 14.0(2) . . . . ?
C14 C13 C18 N3 174.55(17) . . . . ?
C12 C13 C18 N3 -3.9(3) . . . . ?
C14 C13 C18 C17 -2.5(3) . . . . ?
C12 C13 C18 C17 179.02(18) . . . . ?
N3 C18 C17 C16 -173.32(17) . . . . ?
C13 C18 C17 C16 3.9(3) . . . . ?
N3 C18 C17 N1 7.2(3) . . . . ?
C13 C18 C17 N1 -175.59(16) . . . . ?
C8 N1 C17 C16 48.6(2) . . . . ?
C26 N1 C17 C16 -84.4(2) . . . . ?
Fe1 N1 C17 C16 158.43(15) . . . . ?
C8 N1 C17 C18 -131.93(17) . . . . ?
C26 N1 C17 C18 95.03(18) . . . . ?
Fe1 N1 C17 C18 -22.12(18) . . . . ?
C18 C17 C16 C15 -2.1(3) . . . . ?
N1 C17 C16 C15 177.36(16) . . . . ?
C13 C14 C15 C16 2.5(3) . . . . ?
C17 C16 C15 C14 -1.1(3) . . . . ?
N4 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C22 1.9(3) . . . . ?
C20 C21 C22 C27 -1.5(3) . . . . ?
C20 C21 C22 C23 176.72(18) . . . . ?
C27 C22 C23 C24 1.4(3) . . . . ?
C21 C22 C23 C24 -176.76(18) . . . . ?
C22 C23 C24 C25 -2.4(3) . . . . ?
C23 C24 C25 C26 2.2(3) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C24 C25 C26 N1 -175.86(16) . . . . ?
C8 N1 C26 C25 -64.9(2) . . . . ?
C17 N1 C26 C25 62.6(2) . . . . ?
Fe1 N1 C26 C25 177.81(14) . . . . ?
C8 N1 C26 C27 120.09(17) . . . . ?
C17 N1 C26 C27 -112.36(16) . . . . ?
Fe1 N1 C26 C27 2.81(18) . . . . ?
C19 N4 C27 C22 2.1(2) . . . . ?
Fe1 N4 C27 C22 -175.02(13) . . . . ?
C19 N4 C27 C26 -176.38(16) . . . . ?
Fe1 N4 C27 C26 6.5(2) . . . . ?
C21 C22 C27 N4 -0.5(3) . . . . ?
C23 C22 C27 N4 -178.76(16) . . . . ?
C21 C22 C27 C26 177.99(16) . . . . ?
C23 C22 C27 C26 -0.3(3) . . . . ?
C25 C26 C27 N4 178.57(16) . . . . ?
N1 C26 C27 N4 -6.2(2) . . . . ?
C25 C26 C27 C22 0.0(3) . . . . ?
N1 C26 C27 C22 175.26(15) . . . . ?
O3 S1 C30 F3 -178.48(13) . . . . ?
O2 S1 C30 F3 59.52(15) . . . . ?
O1 S1 C30 F3 -58.64(15) . . . . ?
O3 S1 C30 F1 -57.88(16) . . . . ?
O2 S1 C30 F1 -179.88(13) . . . . ?
O1 S1 C30 F1 61.96(15) . . . . ?
O3 S1 C30 F2 61.77(15) . . . . ?
O2 S1 C30 F2 -60.23(15) . . . . ?
O1 S1 C30 F2 -178.39(13) . . . . ?
F4 C31 S2 O5 55.5(8) . . . . ?
F6 C31 S2 O5 179.7(7) . . . . ?
F5 C31 S2 O5 -61.6(7) . . . . ?
F4 C31 S2 O6 175.8(6) . . . . ?
F6 C31 S2 O6 -60.0(7) . . . . ?
F5 C31 S2 O6 58.7(6) . . . . ?
F4 C31 S2 O4 -64.7(6) . . . . ?
F6 C31 S2 O4 59.5(6) . . . . ?
F5 C31 S2 O4 178.2(5) . . . . ?
F4' C31' S2' O4' -58.5(8) . . . . ?
F6' C31' S2' O4' 60.8(8) . . . . ?
F5' C31' S2' O4' -179.7(8) . . . . ?
F4' C31' S2' O6' -178.1(7) . . . . ?
F6' C31' S2' O6' -58.9(8) . . . . ?
F5' C31' S2' O6' 60.7(9) . . . . ?
F4' C31' S2' O5' 62.0(9) . . . . ?
F6' C31' S2' O5' -178.7(8) . . . . ?
F5' C31' S2' O5' -59.1(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O5^a 0.95 2.42 3.288(13) 151.3 4_565 yes
C2 H2 O5'^b 0.95 2.34 3.243(15) 159.4 4_565 yes
C7 H7 O2 0.95 2.55 3.196(2) 125.3 3_656 yes
C11 H11 O6^a 0.95 2.43 3.285(9) 149.6 2_556 yes
C11 H11 O6'^b 0.95 2.45 3.253(11) 141.9 2_556 yes
C19 H19 O3 0.95 2.45 3.337(2) 156.1 3_666 yes

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.057



