# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_FeDPPyCl2_Acetone
_database_code_depnum_ccdc_archive 'CCDC 1966063'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Sud Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' 	C25 H12 Cl2 F5 Fe N4 '
_chemical_formula_sum            'C25 H12 Cl2 F5 Fe N4'
_chemical_formula_weight         590.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0179 0.0091 '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 0.0311 0.0181 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0732 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3647 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   19.907(3)
_cell_length_b                   13.511(2)
_cell_length_c                   26.718(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.497(8)
_cell_angle_gamma                90
_cell_volume                     6957(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      66.62


_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             3540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    7.755
_shelx_estimated_absorpt_T_min   0.238
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5468
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Bruker APEX3'
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52122
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.417
_diffrn_reflns_theta_max         66.749
_diffrn_reflns_theta_full        66.749
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6155
_reflns_number_gt                5818
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0406P)²+22.4063P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000081(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6155
_refine_ls_number_parameters     512
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          1.693
_refine_ls_shift/su_mean         0.047

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
C1 C 0.02419(13) 0.13813(18) 0.49813(10) 0.0200(5) Uani 1 1 d . . . . .
H1 H 0.016821 0.090200 0.471294 0.024 Uiso 1 1 calc R U . . .
C2 C 0.07375(13) 0.11932(19) 0.54378(10) 0.0218(5) Uani 1 1 d . . . . .
H2 H 0.100406 0.060181 0.548144 0.026 Uiso 1 1 calc R U . . .
C3 C 0.08327(13) 0.18941(19) 0.58288(10) 0.0210(5) Uani 1 1 d . . . . .
H3 H 0.115829 0.177679 0.614982 0.025 Uiso 1 1 calc R U . . .
C4 C 0.04550(13) 0.27609(19) 0.57517(9) 0.0189(5) Uani 1 1 d . . . . .
H4 H 0.052272 0.325149 0.601432 0.023 Uiso 1 1 calc R U . . .
C5 C -0.00278(12) 0.29013(17) 0.52805(9) 0.0146(5) Uani 1 1 d . . . . .
C6 C -0.04732(12) 0.37689(17) 0.51491(9) 0.0142(5) Uani 1 1 d . . . . .
C7 C -0.04827(13) 0.46901(17) 0.54023(9) 0.0165(5) Uani 1 1 d . . . . .
H7 H -0.018373 0.489224 0.572160 0.020 Uiso 1 1 calc R U . . .
C8 C -0.10079(12) 0.52282(17) 0.50949(9) 0.0157(5) Uani 1 1 d . . . . .
H8 H -0.114166 0.588106 0.515999 0.019 Uiso 1 1 calc R U . . .
C9 C -0.13191(12) 0.46298(16) 0.46579(9) 0.0140(5) Uani 1 1 d . . . . .
C10 C -0.18812(12) 0.48317(16) 0.42367(9) 0.0138(5) Uani 1 1 d . . . . .
C11 C -0.21438(12) 0.41714(16) 0.38321(9) 0.0141(5) Uani 1 1 d . . . . .
C12 C -0.27296(12) 0.42893(17) 0.34038(9) 0.0150(5) Uani 1 1 d . . . . .
H12 H -0.302153 0.485461 0.333048 0.018 Uiso 1 1 calc R U . . .
C13 C -0.27954(12) 0.34362(17) 0.31161(9) 0.0155(5) Uani 1 1 d . . . . .
H13 H -0.314014 0.329251 0.280826 0.019 Uiso 1 1 calc R U . . .
C14 C -0.22452(12) 0.28173(17) 0.33719(9) 0.0139(5) Uani 1 1 d . . . . .
C15 C -0.20487(12) 0.18276(17) 0.32494(9) 0.0147(5) Uani 1 1 d . . . . .
C16 C -0.24508(13) 0.12464(18) 0.28579(9) 0.0176(5) Uani 1 1 d . . . . .
H16 H -0.287377 0.149132 0.264487 0.021 Uiso 1 1 calc R U . . .
C17 C -0.22215(14) 0.03035(18) 0.27856(9) 0.0210(5) Uani 1 1 d . . . . .
H17 H -0.249378 -0.012020 0.253004 0.025 Uiso 1 1 calc R U . . .
C18 C -0.15877(14) -0.00156(18) 0.30917(9) 0.0209(5) Uani 1 1 d . . . . .
H18 H -0.141202 -0.065074 0.303951 0.025 Uiso 1 1 calc R U . . .
C19 C -0.12163(13) 0.06052(17) 0.34735(9) 0.0175(5) Uani 1 1 d . . . . .
H19 H -0.078449 0.038266 0.368349 0.021 Uiso 1 1 calc R U . . .
C20 C -0.22313(12) 0.58154(16) 0.41981(9) 0.0148(5) Uani 1 1 d . . . . .
C21 C -0.26394(13) 0.61091(17) 0.45231(10) 0.0190(5) Uani 1 1 d . . . . .
C22 C -0.29972(13) 0.69967(18) 0.44565(11) 0.0230(6) Uani 1 1 d . . . . .
C23 C -0.29484(14) 0.76276(18) 0.40609(11) 0.0250(6) Uani 1 1 d . . . . .
C24 C -0.25453(14) 0.73568(18) 0.37303(11) 0.0231(6) Uani 1 1 d . . . . .
C25 C -0.22006(13) 0.64661(17) 0.37992(9) 0.0176(5) Uani 1 1 d . . . . .
C26 C -0.40484(14) 0.13197(18) 0.32454(10) 0.0214(5) Uani 1 1 d . . . . .
H26 H -0.418729 0.088401 0.295900 0.026 Uiso 1 1 calc R U . . .
C27 C -0.36085(14) 0.09685(19) 0.36954(10) 0.0253(6) Uani 1 1 d . . . . .
H27 H -0.344599 0.030493 0.371602 0.030 Uiso 1 1 calc R U . . .
C28 C -0.34077(13) 0.1598(2) 0.41161(10) 0.0224(5) Uani 1 1 d . . . . .
H28 H -0.310887 0.136989 0.443001 0.027 Uiso 1 1 calc R U . . .
C29 C -0.36479(13) 0.25608(19) 0.40726(10) 0.0192(5) Uani 1 1 d . . . . .
H29 H -0.351920 0.300524 0.435602 0.023 Uiso 1 1 calc R U . . .
C30 C -0.40822(12) 0.28674(17) 0.36056(9) 0.0147(5) Uani 1 1 d . . . . .
C31 C -0.43074(12) 0.38837(17) 0.34908(9) 0.0147(5) Uani 1 1 d . . . . .
C32 C -0.42060(12) 0.47473(18) 0.38008(9) 0.0179(5) Uani 1 1 d . . . . .
H32 H -0.400655 0.478402 0.416258 0.021 Uiso 1 1 calc R U . . .
C33 C -0.44543(12) 0.55226(18) 0.34728(9) 0.0183(5) Uani 1 1 d . . . . .
H33 H -0.445640 0.620115 0.356569 0.022 Uiso 1 1 calc R U . . .
C34 C -0.47089(12) 0.51170(17) 0.29656(9) 0.0147(5) Uani 1 1 d . . . . .
C35 C -0.500000 0.5604(2) 0.250000 0.0150(7) Uani 1 2 d S T P A .
C36 C -0.500000 0.6704(2) 0.250000 0.0190(7) Uani 1 2 d DS T P . .
C37B C -0.4368(6) 0.7235(10) 0.2597(4) 0.0320(6) Uani 0.5 1 d D . P A 2
N1 N -0.01351(10) 0.22078(14) 0.49044(8) 0.0162(4) Uani 1 1 d . . . . .
N2 N -0.09713(10) 0.37304(14) 0.47049(7) 0.0131(4) Uani 1 1 d . . . . .
N3 N -0.18548(10) 0.32497(14) 0.37991(7) 0.0143(4) Uani 1 1 d . . . . .
N4 N -0.14422(10) 0.15075(14) 0.35584(7) 0.0151(4) Uani 1 1 d . . . . .
N5 N -0.42862(10) 0.22505(15) 0.31978(7) 0.0157(4) Uani 1 1 d . . . . .
N6 N -0.46154(10) 0.40999(14) 0.29946(7) 0.0140(4) Uani 1 1 d . . . . .
F1 F -0.27070(8) 0.55200(11) 0.49109(6) 0.0270(3) Uani 1 1 d . . . . .
F2 F -0.33875(9) 0.72551(12) 0.47792(7) 0.0354(4) Uani 1 1 d . . . . .
F3 F -0.32851(9) 0.84918(11) 0.40041(8) 0.0411(4) Uani 1 1 d . . . . .
F4 F -0.24827(9) 0.79695(11) 0.33511(7) 0.0340(4) Uani 1 1 d . . . . .
F5 F -0.18162(8) 0.62294(11) 0.34701(5) 0.0233(3) Uani 1 1 d . . . . .
F6B F -0.3775(5) 0.6694(4) 0.2724(4) 0.0320(6) Uani 0.5 1 d . . P A 2
Cl1 Cl -0.15612(3) 0.13573(4) 0.46483(2) 0.01836(13) Uani 1 1 d . . . . .
Cl2 Cl -0.01696(3) 0.29115(4) 0.38145(2) 0.02239(14) Uani 1 1 d . . . . .
Cl3 Cl -0.58457(3) 0.24542(4) 0.29006(2) 0.01722(13) Uani 1 1 d . . . . .
Fe1 Fe -0.10147(2) 0.25018(2) 0.42329(2) 0.01207(11) Uani 1 1 d . . . . .
Fe2 Fe -0.500000 0.29335(3) 0.250000 0.01101(12) Uani 1 2 d S T P . .
F8A F -0.4858(3) 0.9744(2) 0.23383(19) 0.070(2) Uani 0.5 1 d . . P . .
C39A C -0.4890(4) 0.8757(3) 0.2396(2) 0.034(2) Uani 0.5 1 d D . P . .
F7A F -0.38992(19) 0.8835(3) 0.28208(16) 0.0358(6) Uani 0.5 1 d . . P A 1
F7B F -0.36769(18) 0.8667(3) 0.26230(14) 0.0320(6) Uani 0.5 1 d . . P A 2
C38B C -0.4294(3) 0.8216(5) 0.2550(3) 0.0320(6) Uani 0.5 1 d D . P A 2
C32A C -0.4486(4) 0.8292(5) 0.2681(3) 0.0358(6) Uani 0.5 1 d D . P A 1
F6A F -0.3770(5) 0.6852(4) 0.2716(4) 0.0358(6) Uani 0.5 1 d . . P A 1
C37A C -0.4408(6) 0.7247(9) 0.2629(5) 0.0358(6) Uani 0.5 1 d D . 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
C1 N1 1.332(3) . ?
C1 C2 1.387(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.351(3) . ?
C5 C6 1.459(3) . ?
C6 N2 1.344(3) . ?
C6 C7 1.419(3) . ?
C7 C8 1.366(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.428(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.389(3) . ?
C9 C10 1.401(3) . ?
C10 C11 1.398(3) . ?
C10 C20 1.492(3) . ?
C11 N3 1.384(3) . ?
C11 C12 1.424(3) . ?
C12 C13 1.373(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(3) . ?
C13 H13 0.9500 . ?
C14 N3 1.343(3) . ?
C14 C15 1.453(3) . ?
C15 N4 1.352(3) . ?
C15 C16 1.390(3) . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 N4 1.338(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 C25 1.395(3) . ?
C21 F1 1.340(3) . ?
C21 C22 1.383(3) . ?
C22 F2 1.343(3) . ?
C22 C23 1.380(4) . ?
C23 F3 1.336(3) . ?
C23 C24 1.383(4) . ?
C24 F4 1.338(3) . ?
C24 C25 1.375(4) . ?
C25 F5 1.341(3) . ?
C26 N5 1.339(3) . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 N5 1.351(3) . ?
C30 C31 1.453(3) . ?
C31 N6 1.346(3) . ?
C31 C32 1.416(3) . ?
C32 C33 1.376(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.432(3) . ?
C33 H33 0.9500 . ?
C34 N6 1.386(3) . ?
C34 C35 1.398(3) . ?
C35 C36 1.487(4) . ?
C36 C37A 1.357(12) . ?
C36 C37A 1.357(12) 2_455 ?
C36 C37B 1.415(11) 2_455 ?
C36 C37B 1.415(11) . ?
C37B C38B 1.344(12) . ?
C37B F6B 1.358(14) . ?
N1 Fe1 2.207(2) . ?
N2 Fe1 2.0733(19) . ?
N3 Fe1 2.047(2) . ?
N4 Fe1 2.238(2) . ?
N5 Fe2 2.241(2) . ?
N6 Fe2 2.0759(19) . ?
Cl1 Fe1 2.3263(7) . ?
Cl2 Fe1 2.3080(7) . ?
Cl3 Fe2 2.3024(6) . ?
F8A F8A 1.145(10) 2_455 ?
F8A C39A 1.346(6) . ?
F8A C39A 1.647(6) 2_455 ?
C39A C39A 0.789(10) 2_455 ?
C39A C32A 1.147(10) . ?
C39A C32A 1.361(10) 2_455 ?
C39A C38B 1.367(10) . ?
C39A C38B 1.820(10) 2_455 ?
F7A C32A 1.351(7) . ?
F7B C38B 1.340(7) . ?
C32A C37A 1.431(12) . ?
C32A C32A 2.032(13) 2_455 ?
F6A C37A 1.342(15) . ?

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
N1 C1 C2 122.6(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.0(2) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.5(2) . . ?
N1 C5 C6 113.9(2) . . ?
C4 C5 C6 124.6(2) . . ?
N2 C6 C7 111.1(2) . . ?
N2 C6 C5 116.8(2) . . ?
C7 C6 C5 132.1(2) . . ?
C8 C7 C6 106.2(2) . . ?
C8 C7 H7 126.9 . . ?
C6 C7 H7 126.9 . . ?
C7 C8 C9 107.5(2) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C10 121.5(2) . . ?
N2 C9 C8 108.5(2) . . ?
C10 C9 C8 130.0(2) . . ?
C11 C10 C9 124.4(2) . . ?
C11 C10 C20 115.9(2) . . ?
C9 C10 C20 119.6(2) . . ?
N3 C11 C10 122.9(2) . . ?
N3 C11 C12 108.6(2) . . ?
C10 C11 C12 128.5(2) . . ?
C13 C12 C11 107.5(2) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 105.8(2) . . ?
C12 C13 H13 127.1 . . ?
C14 C13 H13 127.1 . . ?
N3 C14 C13 111.6(2) . . ?
N3 C14 C15 117.4(2) . . ?
C13 C14 C15 131.0(2) . . ?
N4 C15 C16 122.5(2) . . ?
N4 C15 C14 114.0(2) . . ?
C16 C15 C14 123.5(2) . . ?
C17 C16 C15 118.5(2) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 119.1(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N4 C19 C18 122.5(2) . . ?
N4 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C21 C20 C25 116.3(2) . . ?
C21 C20 C10 123.2(2) . . ?
C25 C20 C10 120.3(2) . . ?
F1 C21 C22 117.8(2) . . ?
F1 C21 C20 120.1(2) . . ?
C22 C21 C20 122.1(2) . . ?
F2 C22 C23 119.6(2) . . ?
F2 C22 C21 120.3(2) . . ?
C23 C22 C21 120.1(2) . . ?
F3 C23 C22 119.8(2) . . ?
F3 C23 C24 120.9(2) . . ?
C22 C23 C24 119.3(2) . . ?
F4 C24 C25 120.3(2) . . ?
F4 C24 C23 119.9(2) . . ?
C25 C24 C23 119.7(2) . . ?
F5 C25 C24 118.0(2) . . ?
F5 C25 C20 119.5(2) . . ?
C24 C25 C20 122.6(2) . . ?
N5 C26 C27 122.5(2) . . ?
N5 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C28 119.1(2) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 119.1(2) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 118.7(2) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N5 C30 C29 122.2(2) . . ?
N5 C30 C31 113.5(2) . . ?
C29 C30 C31 124.1(2) . . ?
N6 C31 C32 111.1(2) . . ?
N6 C31 C30 117.0(2) . . ?
C32 C31 C30 131.6(2) . . ?
C33 C32 C31 106.2(2) . . ?
C33 C32 H32 126.9 . . ?
C31 C32 H32 126.9 . . ?
C32 C33 C34 107.3(2) . . ?
C32 C33 H33 126.4 . . ?
C34 C33 H33 126.4 . . ?
N6 C34 C35 122.4(2) . . ?
N6 C34 C33 108.4(2) . . ?
C35 C34 C33 129.2(2) . . ?
C34 C35 C34 123.9(3) 2_455 . ?
C34 C35 C36 118.06(15) 2_455 . ?
C34 C35 C36 118.06(15) . . ?
C37A C36 C37A 114.6(12) . 2_455 ?
C37A C36 C37B 116.6(4) . 2_455 ?
C37A C36 C37B 4.8(8) 2_455 2_455 ?
C37B C36 C37B 119.0(12) 2_455 . ?
C37A C36 C35 122.7(6) . . ?
C37A C36 C35 122.7(6) 2_455 . ?
C37B C36 C35 120.5(6) 2_455 . ?
C37B C36 C35 120.5(6) . . ?
C38B C37B F6B 116.4(8) . . ?
C38B C37B C36 126.7(10) . . ?
F6B C37B C36 116.8(10) . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Fe1 125.31(16) . . ?
C5 N1 Fe1 115.17(15) . . ?
C6 N2 C9 106.67(19) . . ?
C6 N2 Fe1 118.52(15) . . ?
C9 N2 Fe1 134.57(16) . . ?
C14 N3 C11 106.51(19) . . ?
C14 N3 Fe1 118.90(15) . . ?
C11 N3 Fe1 134.58(16) . . ?
C19 N4 C15 118.3(2) . . ?
C19 N4 Fe1 127.38(16) . . ?
C15 N4 Fe1 113.65(15) . . ?
C26 N5 C30 118.4(2) . . ?
C26 N5 Fe2 126.98(17) . . ?
C30 N5 Fe2 114.64(15) . . ?
C31 N6 C34 106.96(19) . . ?
C31 N6 Fe2 117.82(15) . . ?
C34 N6 Fe2 133.95(16) . . ?
N3 Fe1 N2 81.54(8) . . ?
N3 Fe1 N1 156.73(7) . . ?
N2 Fe1 N1 75.28(7) . . ?
N3 Fe1 N4 75.43(7) . . ?
N2 Fe1 N4 156.92(8) . . ?
N1 Fe1 N4 127.66(7) . . ?
N3 Fe1 Cl2 101.46(6) . . ?
N2 Fe1 Cl2 100.26(6) . . ?
N1 Fe1 Cl2 84.88(6) . . ?
N4 Fe1 Cl2 86.01(5) . . ?
N3 Fe1 Cl1 100.66(6) . . ?
N2 Fe1 Cl1 101.26(6) . . ?
N1 Fe1 Cl1 82.13(6) . . ?
N4 Fe1 Cl1 81.73(5) . . ?
Cl2 Fe1 Cl1 151.06(3) . . ?
N6 Fe2 N6 81.22(11) . 2_455 ?
N6 Fe2 N5 74.16(7) . . ?
N6 Fe2 N5 153.94(8) 2_455 . ?
N6 Fe2 N5 153.94(8) . 2_455 ?
N6 Fe2 N5 74.15(7) 2_455 2_455 ?
N5 Fe2 N5 131.36(10) . 2_455 ?
N6 Fe2 Cl3 108.26(5) . 2_455 ?
N6 Fe2 Cl3 96.53(5) 2_455 2_455 ?
N5 Fe2 Cl3 83.44(5) . 2_455 ?
N5 Fe2 Cl3 83.25(5) 2_455 2_455 ?
N6 Fe2 Cl3 96.53(5) . . ?
N6 Fe2 Cl3 108.27(5) 2_455 . ?
N5 Fe2 Cl3 83.25(5) . . ?
N5 Fe2 Cl3 83.44(5) 2_455 . ?
Cl3 Fe2 Cl3 147.33(4) 2_455 . ?
F8A F8A C39A 82.4(3) 2_455 . ?
F8A F8A C39A 54.1(2) 2_455 2_455 ?
C39A F8A C39A 28.4(4) . 2_455 ?
C39A C39A C32A 87.3(10) 2_455 . ?
C39A C39A F8A 97.5(3) 2_455 . ?
C32A C39A F8A 125.0(7) . . ?
C39A C39A C32A 57.3(10) 2_455 2_455 ?
C32A C39A C32A 108.0(7) . 2_455 ?
F8A C39A C32A 120.5(7) . 2_455 ?
C39A C39A C38B 112.4(11) 2_455 . ?
F8A C39A C38B 120.1(7) . . ?
C39A C39A F8A 54.1(2) 2_455 2_455 ?
C32A C39A F8A 113.3(6) . 2_455 ?
F8A C39A F8A 43.5(4) . 2_455 ?
C32A C39A F8A 94.2(5) 2_455 2_455 ?
C39A C39A C38B 44.0(9) 2_455 2_455 ?
C32A C39A C38B 102.7(5) . 2_455 ?
F8A C39A C38B 118.4(5) . 2_455 ?
C32A C39A C38B 13.4(4) 2_455 2_455 ?
F8A C39A C38B 85.2(4) 2_455 2_455 ?
F7B C38B C37B 123.6(7) . . ?
F7B C38B C39A 119.8(6) . . ?
C37B C38B C39A 116.6(7) . . ?
C39A C38B C39A 23.6(4) . 2_455 ?
C39A C32A F7A 107.5(6) . . ?
C39A C32A C39A 35.4(5) . 2_455 ?
F7A C32A C39A 119.0(6) . 2_455 ?
C39A C32A C37A 123.5(8) . . ?
F7A C32A C37A 117.1(7) . . ?
C39A C32A C37A 123.9(7) 2_455 . ?
C39A C32A C32A 39.5(5) . 2_455 ?
F7A C32A C32A 146.1(3) . 2_455 ?
C39A C32A C32A 32.4(4) 2_455 2_455 ?
C37A C32A C32A 94.3(6) . 2_455 ?
F6A C37A C36 123.6(10) . . ?
F6A C37A C32A 119.7(9) . . ?
C36 C37A C32A 116.7(10) . . ?

_refine_diff_density_max         1.407
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_FeDPPyCl2_ACN_Et2O
_database_code_depnum_ccdc_archive 'CCDC 1966064'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Sud Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;




_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H12 Cl2 F5 Fe N4 [+ 7/9 (C2 H3 N)]'
_chemical_formula_sum            'C25 H12 Cl2 F5 Fe N4'
_chemical_formula_weight         590.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0180 0.0106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3460 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   22.4084(16)
_cell_length_b                   22.4084(16)
_cell_length_c                   25.9110(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11267.7(18)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    8343
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      24.97

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             5310
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.868
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8971
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_process_details   'apex3 Bruker'
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100553
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_av_R_equivalents  0.1980
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.623
_diffrn_reflns_theta_max         30.530
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3835
_reflns_number_gt                2070
_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.
;

# SQUEEZE RESULTS (Version =  30118)
# 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 0.000 0.000 0.000 204 51 ' '
2 0.000 0.000 0.500 204 51 ' '
3 0.333 0.667 0.167 199 51 ' '
4 0.333 0.667 0.667 199 51 ' '
5 0.667 0.333 0.833 199 51 ' '
6 0.667 0.333 0.333 199 51 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+72.3132P] 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         3835
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.1902
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
C1 C 0.8912(3) 0.666667 0.416667 0.0355(16) Uani 1 2 d S T P . .
C2 C 0.8804(2) 0.7064(3) 0.45129(19) 0.0370(12) Uani 1 1 d . . . . .
C3 C 0.8185(2) 0.7056(2) 0.45128(18) 0.0302(10) Uani 1 1 d . . . . .
C4 C 0.7672(2) 0.666667 0.416667 0.0226(13) Uani 1 2 d S T P . .
C5 C 0.6997(3) 0.666667 0.416667 0.0215(12) Uani 1 2 d S T P . .
C6 C 0.6544(2) 0.6338(2) 0.45761(16) 0.0212(9) Uani 1 1 d . . . . .
C7 C 0.6622(2) 0.5990(2) 0.50106(17) 0.0261(10) Uani 1 1 d . . . . .
H7 H 0.700804 0.593616 0.508382 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6036(2) 0.5747(2) 0.53009(17) 0.0267(10) Uani 1 1 d . . . . .
H8 H 0.593678 0.549030 0.561201 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5609(2) 0.5951(2) 0.50505(16) 0.0225(9) Uani 1 1 d . . . . .
C10 C 0.4935(2) 0.5854(2) 0.51716(17) 0.0249(9) Uani 1 1 d . . . . .
C11 C 0.4568(2) 0.5524(2) 0.56194(18) 0.0323(10) Uani 1 1 d . . . . .
H11 H 0.475810 0.536015 0.587180 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3923(3) 0.5446(3) 0.5683(2) 0.0408(13) Uani 1 1 d . . . . .
H12 H 0.366346 0.522483 0.598406 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3646(3) 0.5686(3) 0.5313(2) 0.0405(13) Uani 1 1 d . . . . .
H13 H 0.320012 0.563103 0.535443 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4041(2) 0.6007(3) 0.48816(18) 0.0321(10) Uani 1 1 d . . . . .
H14 H 0.385697 0.617094 0.462408 0.039 Uiso 1 1 calc R U . . .
F1 F 0.95107(16) 0.666667 0.416667 0.0512(12) Uani 1 2 d S T P . .
F2 F 0.92929(16) 0.7445(2) 0.48607(13) 0.0641(11) Uani 1 1 d . . . . .
F3 F 0.80976(15) 0.74501(17) 0.48615(12) 0.0504(9) Uani 1 1 d . . . . .
Cl Cl 0.46745(6) 0.57058(5) 0.36807(4) 0.0310(3) Uani 1 1 d . . . . .
Fe Fe 0.54050(4) 0.666667 0.416667 0.0202(2) Uani 1 2 d S T P . .
N1 N 0.59131(17) 0.63072(17) 0.46120(13) 0.0206(7) Uani 1 1 d . . . . .
N2 N 0.46754(18) 0.60971(18) 0.48118(14) 0.0259(8) 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
C1 F1 1.341(7) . ?
C1 C2 1.369(6) . ?
C1 C2 1.369(6) 11_565 ?
C2 F2 1.344(6) . ?
C2 C3 1.377(6) . ?
C3 F3 1.344(5) . ?
C3 C4 1.373(5) . ?
C4 C5 1.512(8) . ?
C5 C6 1.396(5) 11_565 ?
C5 C6 1.397(5) . ?
C6 N1 1.384(5) . ?
C6 C7 1.430(6) . ?
C7 C8 1.367(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(6) . ?
C8 H8 0.9500 . ?
C9 N1 1.359(5) . ?
C9 C10 1.449(6) . ?
C10 N2 1.350(6) . ?
C10 C11 1.401(6) . ?
C11 C12 1.376(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(7) . ?
C13 H13 0.9500 . ?
C14 N2 1.343(6) . ?
C14 H14 0.9500 . ?
Cl Fe 2.3187(11) . ?
Fe N1 2.048(3) 11_565 ?
Fe N1 2.048(3) . ?
Fe N2 2.238(4) 11_565 ?
Fe N2 2.238(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 C1 C2 120.2(3) . . ?
F1 C1 C2 120.2(3) . 11_565 ?
C2 C1 C2 119.6(6) . 11_565 ?
F2 C2 C1 119.9(4) . . ?
F2 C2 C3 120.3(5) . . ?
C1 C2 C3 119.8(5) . . ?
F3 C3 C4 120.4(4) . . ?
F3 C3 C2 117.9(4) . . ?
C4 C3 C2 121.7(5) . . ?
C3 C4 C3 117.4(6) 11_565 . ?
C3 C4 C5 121.3(3) 11_565 . ?
C3 C4 C5 121.3(3) . . ?
C6 C5 C6 124.7(5) 11_565 . ?
C6 C5 C4 117.6(3) 11_565 . ?
C6 C5 C4 117.6(3) . . ?
N1 C6 C5 122.2(4) . . ?
N1 C6 C7 108.7(4) . . ?
C5 C6 C7 129.1(4) . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.9(4) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N1 C9 C8 110.7(4) . . ?
N1 C9 C10 116.6(4) . . ?
C8 C9 C10 132.7(4) . . ?
N2 C10 C11 121.8(4) . . ?
N2 C10 C9 114.7(4) . . ?
C11 C10 C9 123.6(4) . . ?
C12 C11 C10 118.0(5) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 117.8(5) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
N2 C14 C13 122.7(5) . . ?
N2 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
N1 Fe N1 82.36(19) 11_565 . ?
N1 Fe N2 75.29(13) 11_565 11_565 ?
N1 Fe N2 157.55(14) . 11_565 ?
N1 Fe N2 157.55(14) 11_565 . ?
N1 Fe N2 75.29(13) . . ?
N2 Fe N2 127.11(19) 11_565 . ?
N1 Fe Cl 98.62(10) 11_565 . ?
N1 Fe Cl 102.35(10) . . ?
N2 Fe Cl 83.34(10) 11_565 . ?
N2 Fe Cl 84.31(10) . . ?
N1 Fe Cl 102.35(10) 11_565 11_565 ?
N1 Fe Cl 98.62(10) . 11_565 ?
N2 Fe Cl 84.31(10) 11_565 11_565 ?
N2 Fe Cl 83.33(10) . 11_565 ?
Cl Fe Cl 152.03(7) . 11_565 ?
C9 N1 C6 106.6(3) . . ?
C9 N1 Fe 119.2(3) . . ?
C6 N1 Fe 134.2(3) . . ?
C14 N2 C10 118.9(4) . . ?
C14 N2 Fe 127.0(3) . . ?
C10 N2 Fe 114.0(3) . . ?

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.121





