# 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_pd_0095n_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2050317'
loop_
_audit_author_name
_audit_author_address
'Roland Schoch'
;Paderborn University
Germany
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 Fe N14, 2(P F6), 1[C H2 Cl2]'
_chemical_formula_sum            'C27 H32 Cl2 F12 Fe N14 P2'
_chemical_formula_weight         969.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6525(6)
_cell_length_b                   13.4838(7)
_cell_length_c                   13.7533(7)
_cell_angle_alpha                92.055(2)
_cell_angle_beta                 103.119(2)
_cell_angle_gamma                111.670(2)
_cell_volume                     1938.61(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9557
_cell_measurement_theta_min      2.773
_cell_measurement_theta_max      31.483

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   0.6844
_exptl_transmission_factor_max   0.7462
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.711
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 ' 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
 
 SHELX
 Sheldrick, G. M. Acta Cryst. (2015) C71, 3-8.'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   \^A?-source
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_monochromator  'Incoatec multilayer Montel optics'
_diffrn_measurement_method       
'φ and ω scans (data collection strategy APEX 3)'
_diffrn_detector_area_resol_mean '7.4 pixel/mm\^A^2^'
_diffrn_reflns_number            273411
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.947
_diffrn_reflns_theta_max         31.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12923
_reflns_number_gt                11853
_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 APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELX
_computing_publication_material  'SHELXTL, ShelXle, Olex2 and local programs'
_refine_special_details          
;Treatment of hydrogen atoms:
 Riding model on idealized geometries with the 1.2 fold isotropic displacement
 parameters of the equivalent Uij of the corresponding carbon atom.
 The methyl groups are idealized with tetrahedral angles in a combined
 rotating and rigid group refinement with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the corresponding carbon atom
 at a distance of C-H = 0.96  Å.

 One solvent molecule (DCM) is strongly disordered, could  therefore not be
 modelled properly and was removed from refinement using SQUEEZE  from the 
 PLATON software package.,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)+(0.0373P)²+1.2107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12923
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_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 0.18422(2) 0.34964(2) 0.73000(2) 0.01227(4) Uani 1 1 d . . . . .
N11 N 0.31302(8) 0.46161(7) 0.68221(6) 0.01401(15) Uani 1 1 d . . . . .
N12 N 0.43315(9) 0.52473(7) 0.72097(7) 0.01588(15) Uani 1 1 d . . . . .
N13 N 0.46663(9) 0.59007(8) 0.65220(7) 0.01770(16) Uani 1 1 d . . . . .
N14 N 0.08242(8) 0.35321(7) 0.60021(6) 0.01419(15) Uani 1 1 d . . . . .
N15 N -0.15037(9) 0.12800(8) 0.76167(8) 0.02062(18) Uani 1 1 d . . . . .
N16 N -0.02435(9) 0.18122(8) 0.80314(7) 0.01907(17) Uani 1 1 d . . . . .
N17 N 0.01956(9) 0.24063(7) 0.73566(7) 0.01564(15) Uani 1 1 d . . . . .
N21 N 0.24466(8) 0.23929(7) 0.69460(7) 0.01503(15) Uani 1 1 d . . . . .
N22 N 0.23085(9) 0.18043(8) 0.61143(7) 0.01884(17) Uani 1 1 d . . . . .
N23 N 0.29692(10) 0.11815(8) 0.63907(8) 0.02076(18) Uani 1 1 d . . . . .
N24 N 0.28666(8) 0.34795(7) 0.86019(6) 0.01352(14) Uani 1 1 d . . . . .
N25 N 0.12580(9) 0.58788(8) 0.87263(7) 0.01773(16) Uani 1 1 d . . . . .
N26 N 0.09655(9) 0.52255(7) 0.78727(7) 0.01593(15) Uani 1 1 d . . . . .
N27 N 0.15957(8) 0.45991(7) 0.80833(6) 0.01411(15) Uani 1 1 d . . . . .
C101 C 0.36905(11) 0.56979(9) 0.56951(8) 0.01918(19) Uani 1 1 d . . . . .
H101 H 0.369361 0.605400 0.511146 0.023 Uiso 1 1 calc R U . . .
C102 C 0.26920(10) 0.48613(8) 0.58868(7) 0.01602(17) Uani 1 1 d . . . . .
C103 C 0.13589(10) 0.42154(8) 0.53877(7) 0.01582(17) Uani 1 1 d . . . . .
C104 C 0.06498(11) 0.42497(9) 0.44372(8) 0.02012(19) Uani 1 1 d . . . . .
H104 H 0.103195 0.472495 0.400324 0.024 Uiso 1 1 calc R U . . .
C105 C -0.06368(11) 0.35663(10) 0.41415(8) 0.0223(2) Uani 1 1 d . . . . .
H105 H -0.114075 0.357022 0.349437 0.027 Uiso 1 1 calc R U . . .
C106 C -0.11923(11) 0.28775(10) 0.47836(9) 0.0213(2) Uani 1 1 d . . . . .
H106 H -0.207293 0.241795 0.458796 0.026 Uiso 1 1 calc R U . . .
C107 C -0.04254(10) 0.28804(9) 0.57168(8) 0.01676(18) Uani 1 1 d . . . . .
C108 C -0.07750(10) 0.22493(8) 0.65145(8) 0.01674(18) Uani 1 1 d . . . . .
C109 C -0.18720(11) 0.15237(9) 0.66906(9) 0.0203(2) Uani 1 1 d . . . . .
H109 H -0.270922 0.125302 0.625243 0.024 Uiso 1 1 calc R U . . .
C131 C 0.59728(11) 0.67178(10) 0.67258(9) 0.0231(2) Uani 1 1 d . . . . .
H13A H 0.646557 0.668563 0.740412 0.028 Uiso 1 1 calc R U . . .
H13B H 0.594412 0.744229 0.671819 0.028 Uiso 1 1 calc R U . . .
C132 C 0.66366(13) 0.65410(12) 0.59481(11) 0.0288(2) Uani 1 1 d . . . . .
H13C H 0.615311 0.657862 0.527694 0.043 Uiso 1 1 calc R U . . .
H13D H 0.668393 0.583096 0.596647 0.043 Uiso 1 1 calc R U . . .
H13E H 0.750245 0.709899 0.609750 0.043 Uiso 1 1 calc R U . . .
C151 C -0.23205(13) 0.05357(10) 0.81687(11) 0.0288(3) Uani 1 1 d . . . . .
H15A H -0.202749 -0.005952 0.830543 0.035 Uiso 1 1 calc R U . . .
H15B H -0.321050 0.022012 0.774282 0.035 Uiso 1 1 calc R U . . .
C152 C -0.22966(16) 0.10851(13) 0.91490(11) 0.0386(3) Uani 1 1 d . . . . .
H15C H -0.256590 0.168635 0.901921 0.058 Uiso 1 1 calc R U . . .
H15D H -0.142717 0.135770 0.959100 0.058 Uiso 1 1 calc R U . . .
H15E H -0.288107 0.056924 0.947529 0.058 Uiso 1 1 calc R U . . .
C201 C 0.35342(11) 0.13677(9) 0.73859(9) 0.02010(19) Uani 1 1 d . . . . .
H201 H 0.404959 0.103118 0.775391 0.024 Uiso 1 1 calc R U . . .
C202 C 0.31967(10) 0.21544(8) 0.77484(8) 0.01615(17) Uani 1 1 d . . . . .
C203 C 0.34533(10) 0.27805(8) 0.87129(8) 0.01542(17) Uani 1 1 d . . . . .
C204 C 0.41912(11) 0.27352(9) 0.96437(8) 0.01995(19) Uani 1 1 d . . . . .
H204 H 0.459625 0.223672 0.971982 0.024 Uiso 1 1 calc R U . . .
C205 C 0.43205(11) 0.34419(10) 1.04625(8) 0.0207(2) Uani 1 1 d . . . . .
H205 H 0.482057 0.342578 1.110727 0.025 Uiso 1 1 calc R U . . .
C206 C 0.37253(11) 0.41726(9) 1.03480(8) 0.01878(19) Uani 1 1 d . . . . .
H206 H 0.381442 0.465759 1.090473 0.023 Uiso 1 1 calc R U . . .
C207 C 0.29970(10) 0.41700(8) 0.93938(7) 0.01509(17) Uani 1 1 d . . . . .
C208 C 0.22832(10) 0.48404(8) 0.90727(7) 0.01523(17) Uani 1 1 d . . . . .
C209 C 0.20691(11) 0.56784(9) 0.94865(8) 0.01859(19) Uani 1 1 d . . . . .
H209 H 0.241485 0.603616 1.015748 0.022 Uiso 1 1 calc R U . . .
C231 C 0.30567(14) 0.04451(10) 0.56249(10) 0.0283(2) Uani 1 1 d . . . . .
H23A H 0.219924 0.005463 0.516142 0.034 Uiso 1 1 calc R U . . .
H23B H 0.334272 -0.009280 0.595799 0.034 Uiso 1 1 calc R U . . .
C232 C 0.39687(19) 0.10316(14) 0.50321(14) 0.0466(4) Uani 1 1 d . . . . .
H23C H 0.407866 0.051006 0.458502 0.070 Uiso 1 1 calc R U . . .
H23D H 0.479664 0.147530 0.549399 0.070 Uiso 1 1 calc R U . . .
H23E H 0.362833 0.149376 0.462904 0.070 Uiso 1 1 calc R U . . .
C251 C 0.06701(12) 0.66690(10) 0.87540(9) 0.0223(2) Uani 1 1 d . . . . .
H25A H 0.018575 0.667921 0.806516 0.027 Uiso 1 1 calc R U . . .
H25B H 0.134726 0.739549 0.899790 0.027 Uiso 1 1 calc R U . . .
C252 C -0.02228(12) 0.63949(11) 0.94412(10) 0.0260(2) Uani 1 1 d . . . . .
H25C H -0.060065 0.693373 0.945159 0.039 Uiso 1 1 calc R U . . .
H25D H 0.025853 0.639177 1.012451 0.039 Uiso 1 1 calc R U . . .
H25E H -0.090317 0.568195 0.919172 0.039 Uiso 1 1 calc R U . . .
P1 P 0.68022(3) 0.35829(2) 0.73235(2) 0.01983(6) Uani 1 1 d . . . . .
F11 F 0.62006(8) 0.36360(8) 0.82536(6) 0.03210(17) Uani 1 1 d . . . . .
F12 F 0.55166(8) 0.35362(7) 0.65578(6) 0.03030(17) Uani 1 1 d . . . . .
F13 F 0.73982(9) 0.35226(8) 0.63871(6) 0.03218(17) Uani 1 1 d . . . . .
F14 F 0.80850(8) 0.36186(7) 0.80863(6) 0.03080(17) Uani 1 1 d . . . . .
F15 F 0.73829(9) 0.48681(7) 0.74183(8) 0.0378(2) Uani 1 1 d . . . . .
F16 F 0.62261(8) 0.22912(6) 0.72307(6) 0.02835(16) Uani 1 1 d . . . . .
P2 P 0.40500(3) 0.84506(2) 0.78926(2) 0.02153(6) Uani 1 1 d . . . . .
F21 F 0.37878(10) 0.82363(10) 0.89683(7) 0.0457(2) Uani 1 1 d . . . . .
F22 F 0.26699(8) 0.85065(8) 0.74922(7) 0.03537(19) Uani 1 1 d . . . . .
F23 F 0.42946(12) 0.86403(14) 0.68078(9) 0.0673(4) Uani 1 1 d . . . . .
F24 F 0.54277(7) 0.84034(7) 0.82790(7) 0.03013(17) Uani 1 1 d . . . . .
F25 F 0.46595(10) 0.97111(8) 0.82414(12) 0.0616(4) Uani 1 1 d . . . . .
F26 F 0.34322(9) 0.71837(8) 0.75525(9) 0.0471(3) 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 N14 1.9192(9) . ?
Fe1 N24 1.9193(8) . ?
Fe1 N27 1.9481(9) . ?
Fe1 N11 1.9518(9) . ?
Fe1 N21 1.9556(9) . ?
Fe1 N17 1.9599(9) . ?
N11 N12 1.3103(12) . ?
N11 C102 1.3718(13) . ?
N12 N13 1.3402(12) . ?
N13 C101 1.3498(14) . ?
N13 C131 1.4682(14) . ?
N14 C107 1.3482(13) . ?
N14 C103 1.3498(13) . ?
N15 C109 1.3418(16) . ?
N15 N16 1.3449(13) . ?
N15 C151 1.4720(15) . ?
N16 N17 1.3156(12) . ?
N17 C108 1.3698(13) . ?
N21 N22 1.3120(12) . ?
N21 C202 1.3713(13) . ?
N22 N23 1.3454(13) . ?
N23 C201 1.3469(15) . ?
N23 C231 1.4676(15) . ?
N24 C203 1.3483(13) . ?
N24 C207 1.3505(13) . ?
N25 N26 1.3389(13) . ?
N25 C209 1.3490(14) . ?
N25 C251 1.4676(14) . ?
N26 N27 1.3098(12) . ?
N27 C208 1.3712(13) . ?
C101 C102 1.3737(15) . ?
C101 H101 0.9500 . ?
C102 C103 1.4548(15) . ?
C103 C104 1.3915(14) . ?
C104 C105 1.3922(16) . ?
C104 H104 0.9500 . ?
C105 C106 1.3912(17) . ?
C105 H105 0.9500 . ?
C106 C107 1.3864(15) . ?
C106 H106 0.9500 . ?
C107 C108 1.4518(15) . ?
C108 C109 1.3725(15) . ?
C109 H109 0.9500 . ?
C131 C132 1.5142(17) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C151 C152 1.504(2) . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C152 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C201 C202 1.3739(15) . ?
C201 H201 0.9500 . ?
C202 C203 1.4543(14) . ?
C203 C204 1.3879(14) . ?
C204 C205 1.3925(16) . ?
C204 H204 0.9500 . ?
C205 C206 1.3938(16) . ?
C205 H205 0.9500 . ?
C206 C207 1.3909(14) . ?
C206 H206 0.9500 . ?
C207 C208 1.4564(14) . ?
C208 C209 1.3745(14) . ?
C209 H209 0.9500 . ?
C231 C232 1.496(2) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 H23C 0.9800 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C251 C252 1.5166(17) . ?
C251 H25A 0.9900 . ?
C251 H25B 0.9900 . ?
C252 H25C 0.9800 . ?
C252 H25D 0.9800 . ?
C252 H25E 0.9800 . ?
P1 F15 1.5986(9) . ?
P1 F12 1.6020(8) . ?
P1 F14 1.6026(8) . ?
P1 F11 1.6032(8) . ?
P1 F16 1.6069(8) . ?
P1 F13 1.6086(8) . ?
P2 F25 1.5870(10) . ?
P2 F21 1.5925(10) . ?
P2 F26 1.5928(10) . ?
P2 F23 1.5935(11) . ?
P2 F24 1.5982(8) . ?
P2 F22 1.6079(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
N14 Fe1 N24 179.29(4) . . ?
N14 Fe1 N27 99.04(4) . . ?
N24 Fe1 N27 80.38(4) . . ?
N14 Fe1 N11 80.33(4) . . ?
N24 Fe1 N11 99.25(4) . . ?
N27 Fe1 N11 89.86(4) . . ?
N14 Fe1 N21 99.85(4) . . ?
N24 Fe1 N21 80.72(4) . . ?
N27 Fe1 N21 161.10(4) . . ?
N11 Fe1 N21 92.64(4) . . ?
N14 Fe1 N17 80.73(4) . . ?
N24 Fe1 N17 99.69(4) . . ?
N27 Fe1 N17 91.89(4) . . ?
N11 Fe1 N17 161.02(4) . . ?
N21 Fe1 N17 91.80(4) . . ?
N12 N11 C102 110.38(9) . . ?
N12 N11 Fe1 134.80(7) . . ?
C102 N11 Fe1 114.71(7) . . ?
N11 N12 N13 105.83(8) . . ?
N12 N13 C101 112.21(9) . . ?
N12 N13 C131 119.73(9) . . ?
C101 N13 C131 128.06(10) . . ?
C107 N14 C103 120.56(9) . . ?
C107 N14 Fe1 119.53(7) . . ?
C103 N14 Fe1 119.90(7) . . ?
C109 N15 N16 112.10(9) . . ?
C109 N15 C151 126.97(11) . . ?
N16 N15 C151 120.92(10) . . ?
N17 N16 N15 105.66(9) . . ?
N16 N17 C108 110.24(9) . . ?
N16 N17 Fe1 135.86(7) . . ?
C108 N17 Fe1 113.78(7) . . ?
N22 N21 C202 110.33(9) . . ?
N22 N21 Fe1 135.59(7) . . ?
C202 N21 Fe1 114.08(7) . . ?
N21 N22 N23 105.57(9) . . ?
N22 N23 C201 112.41(9) . . ?
N22 N23 C231 119.86(10) . . ?
C201 N23 C231 127.66(10) . . ?
C203 N24 C207 120.79(9) . . ?
C203 N24 Fe1 119.48(7) . . ?
C207 N24 Fe1 119.73(7) . . ?
N26 N25 C209 112.24(9) . . ?
N26 N25 C251 119.65(9) . . ?
C209 N25 C251 128.08(10) . . ?
N27 N26 N25 105.82(8) . . ?
N26 N27 C208 110.45(8) . . ?
N26 N27 Fe1 134.59(7) . . ?
C208 N27 Fe1 114.83(7) . . ?
N13 C101 C102 104.51(9) . . ?
N13 C101 H101 127.7 . . ?
C102 C101 H101 127.7 . . ?
N11 C102 C101 107.07(9) . . ?
N11 C102 C103 115.16(9) . . ?
C101 C102 C103 137.77(10) . . ?
N14 C103 C104 121.23(10) . . ?
N14 C103 C102 109.83(9) . . ?
C104 C103 C102 128.93(10) . . ?
C103 C104 C105 117.97(10) . . ?
C103 C104 H104 121.0 . . ?
C105 C104 H104 121.0 . . ?
C106 C105 C104 120.71(10) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C107 C106 C105 118.17(10) . . ?
C107 C106 H106 120.9 . . ?
C105 C106 H106 120.9 . . ?
N14 C107 C106 121.33(10) . . ?
N14 C107 C108 110.00(9) . . ?
C106 C107 C108 128.66(10) . . ?
N17 C108 C109 107.05(10) . . ?
N17 C108 C107 115.93(9) . . ?
C109 C108 C107 136.98(10) . . ?
N15 C109 C108 104.94(10) . . ?
N15 C109 H109 127.5 . . ?
C108 C109 H109 127.5 . . ?
N13 C131 C132 111.08(10) . . ?
N13 C131 H13A 109.4 . . ?
C132 C131 H13A 109.4 . . ?
N13 C131 H13B 109.4 . . ?
C132 C131 H13B 109.4 . . ?
H13A C131 H13B 108.0 . . ?
C131 C132 H13C 109.5 . . ?
C131 C132 H13D 109.5 . . ?
H13C C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13C C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
N15 C151 C152 112.26(11) . . ?
N15 C151 H15A 109.2 . . ?
C152 C151 H15A 109.2 . . ?
N15 C151 H15B 109.2 . . ?
C152 C151 H15B 109.2 . . ?
H15A C151 H15B 107.9 . . ?
C151 C152 H15C 109.5 . . ?
C151 C152 H15D 109.5 . . ?
H15C C152 H15D 109.5 . . ?
C151 C152 H15E 109.5 . . ?
H15C C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
N23 C201 C202 104.38(9) . . ?
N23 C201 H201 127.8 . . ?
C202 C201 H201 127.8 . . ?
N21 C202 C201 107.30(9) . . ?
N21 C202 C203 115.56(9) . . ?
C201 C202 C203 137.11(10) . . ?
N24 C203 C204 121.25(10) . . ?
N24 C203 C202 110.10(9) . . ?
C204 C203 C202 128.65(10) . . ?
C203 C204 C205 118.06(10) . . ?
C203 C204 H204 121.0 . . ?
C205 C204 H204 121.0 . . ?
C204 C205 C206 120.82(10) . . ?
C204 C205 H205 119.6 . . ?
C206 C205 H205 119.6 . . ?
C207 C206 C205 117.97(10) . . ?
C207 C206 H206 121.0 . . ?
C205 C206 H206 121.0 . . ?
N24 C207 C206 121.11(10) . . ?
N24 C207 C208 109.91(9) . . ?
C206 C207 C208 128.98(10) . . ?
N27 C208 C209 106.96(9) . . ?
N27 C208 C207 114.95(9) . . ?
C209 C208 C207 138.09(10) . . ?
N25 C209 C208 104.53(9) . . ?
N25 C209 H209 127.7 . . ?
C208 C209 H209 127.7 . . ?
N23 C231 C232 111.80(11) . . ?
N23 C231 H23A 109.3 . . ?
C232 C231 H23A 109.3 . . ?
N23 C231 H23B 109.3 . . ?
C232 C231 H23B 109.3 . . ?
H23A C231 H23B 107.9 . . ?
C231 C232 H23C 109.5 . . ?
C231 C232 H23D 109.5 . . ?
H23C C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
H23C C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
N25 C251 C252 110.82(10) . . ?
N25 C251 H25A 109.5 . . ?
C252 C251 H25A 109.5 . . ?
N25 C251 H25B 109.5 . . ?
C252 C251 H25B 109.5 . . ?
H25A C251 H25B 108.1 . . ?
C251 C252 H25C 109.5 . . ?
C251 C252 H25D 109.5 . . ?
H25C C252 H25D 109.5 . . ?
C251 C252 H25E 109.5 . . ?
H25C C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
F15 P1 F12 90.31(5) . . ?
F15 P1 F14 90.17(5) . . ?
F12 P1 F14 179.50(5) . . ?
F15 P1 F11 90.18(5) . . ?
F12 P1 F11 90.11(5) . . ?
F14 P1 F11 90.03(5) . . ?
F15 P1 F16 179.69(5) . . ?
F12 P1 F16 89.98(5) . . ?
F14 P1 F16 89.54(5) . . ?
F11 P1 F16 89.90(5) . . ?
F15 P1 F13 90.12(5) . . ?
F12 P1 F13 89.69(5) . . ?
F14 P1 F13 90.17(5) . . ?
F11 P1 F13 179.64(6) . . ?
F16 P1 F13 89.79(5) . . ?
F25 P2 F21 90.48(8) . . ?
F25 P2 F26 179.40(8) . . ?
F21 P2 F26 88.94(7) . . ?
F25 P2 F23 90.65(9) . . ?
F21 P2 F23 178.85(8) . . ?
F26 P2 F23 89.94(8) . . ?
F25 P2 F24 89.90(5) . . ?
F21 P2 F24 90.34(5) . . ?
F26 P2 F24 90.25(5) . . ?
F23 P2 F24 89.90(5) . . ?
F25 P2 F22 89.84(5) . . ?
F21 P2 F22 90.36(5) . . ?
F26 P2 F22 90.02(5) . . ?
F23 P2 F22 89.40(6) . . ?
F24 P2 F22 179.26(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
C102 N11 N12 N13 0.06(11) . . . . ?
Fe1 N11 N12 N13 -175.77(8) . . . . ?
N11 N12 N13 C101 0.13(12) . . . . ?
N11 N12 N13 C131 180.00(9) . . . . ?
C109 N15 N16 N17 0.13(13) . . . . ?
C151 N15 N16 N17 -179.47(10) . . . . ?
N15 N16 N17 C108 -0.42(12) . . . . ?
N15 N16 N17 Fe1 175.25(8) . . . . ?
C202 N21 N22 N23 0.38(12) . . . . ?
Fe1 N21 N22 N23 -179.28(8) . . . . ?
N21 N22 N23 C201 -0.37(13) . . . . ?
N21 N22 N23 C231 -177.61(10) . . . . ?
C209 N25 N26 N27 -0.13(12) . . . . ?
C251 N25 N26 N27 -178.18(9) . . . . ?
N25 N26 N27 C208 0.59(11) . . . . ?
N25 N26 N27 Fe1 -174.95(8) . . . . ?
N12 N13 C101 C102 -0.26(13) . . . . ?
C131 N13 C101 C102 179.89(11) . . . . ?
N12 N11 C102 C101 -0.21(12) . . . . ?
Fe1 N11 C102 C101 176.53(7) . . . . ?
N12 N11 C102 C103 -179.37(9) . . . . ?
Fe1 N11 C102 C103 -2.62(12) . . . . ?
N13 C101 C102 N11 0.28(12) . . . . ?
N13 C101 C102 C103 179.14(12) . . . . ?
C107 N14 C103 C104 -1.59(16) . . . . ?
Fe1 N14 C103 C104 179.14(8) . . . . ?
C107 N14 C103 C102 177.25(9) . . . . ?
Fe1 N14 C103 C102 -2.02(12) . . . . ?
N11 C102 C103 N14 2.93(13) . . . . ?
C101 C102 C103 N14 -175.87(13) . . . . ?
N11 C102 C103 C104 -178.34(11) . . . . ?
C101 C102 C103 C104 2.9(2) . . . . ?
N14 C103 C104 C105 0.83(17) . . . . ?
C102 C103 C104 C105 -177.78(11) . . . . ?
C103 C104 C105 C106 0.44(18) . . . . ?
C104 C105 C106 C107 -0.94(18) . . . . ?
C103 N14 C107 C106 1.06(16) . . . . ?
Fe1 N14 C107 C106 -179.66(8) . . . . ?
C103 N14 C107 C108 -178.41(9) . . . . ?
Fe1 N14 C107 C108 0.86(12) . . . . ?
C105 C106 C107 N14 0.20(17) . . . . ?
C105 C106 C107 C108 179.57(11) . . . . ?
N16 N17 C108 C109 0.55(12) . . . . ?
Fe1 N17 C108 C109 -176.16(7) . . . . ?
N16 N17 C108 C107 178.50(9) . . . . ?
Fe1 N17 C108 C107 1.80(12) . . . . ?
N14 C107 C108 N17 -1.71(13) . . . . ?
C106 C107 C108 N17 178.87(11) . . . . ?
N14 C107 C108 C109 175.42(12) . . . . ?
C106 C107 C108 C109 -4.0(2) . . . . ?
N16 N15 C109 C108 0.20(13) . . . . ?
C151 N15 C109 C108 179.77(11) . . . . ?
N17 C108 C109 N15 -0.44(12) . . . . ?
C107 C108 C109 N15 -177.74(12) . . . . ?
N12 N13 C131 C132 119.53(12) . . . . ?
C101 N13 C131 C132 -60.62(16) . . . . ?
C109 N15 C151 C152 -120.37(15) . . . . ?
N16 N15 C151 C152 59.17(17) . . . . ?
N22 N23 C201 C202 0.21(13) . . . . ?
C231 N23 C201 C202 177.18(11) . . . . ?
N22 N21 C202 C201 -0.26(12) . . . . ?
Fe1 N21 C202 C201 179.48(7) . . . . ?
N22 N21 C202 C203 178.21(9) . . . . ?
Fe1 N21 C202 C203 -2.05(12) . . . . ?
N23 C201 C202 N21 0.03(12) . . . . ?
N23 C201 C202 C203 -177.94(12) . . . . ?
C207 N24 C203 C204 1.02(16) . . . . ?
Fe1 N24 C203 C204 -179.31(8) . . . . ?
C207 N24 C203 C202 -178.18(9) . . . . ?
Fe1 N24 C203 C202 1.49(11) . . . . ?
N21 C202 C203 N24 0.43(13) . . . . ?
C201 C202 C203 N24 178.29(12) . . . . ?
N21 C202 C203 C204 -178.69(11) . . . . ?
C201 C202 C203 C204 -0.8(2) . . . . ?
N24 C203 C204 C205 -0.61(17) . . . . ?
C202 C203 C204 C205 178.43(11) . . . . ?
C203 C204 C205 C206 -0.03(18) . . . . ?
C204 C205 C206 C207 0.24(17) . . . . ?
C203 N24 C207 C206 -0.79(15) . . . . ?
Fe1 N24 C207 C206 179.54(8) . . . . ?
C203 N24 C207 C208 179.42(9) . . . . ?
Fe1 N24 C207 C208 -0.24(11) . . . . ?
C205 C206 C207 N24 0.16(16) . . . . ?
C205 C206 C207 C208 179.90(11) . . . . ?
N26 N27 C208 C209 -0.83(12) . . . . ?
Fe1 N27 C208 C209 175.67(7) . . . . ?
N26 N27 C208 C207 178.53(9) . . . . ?
Fe1 N27 C208 C207 -4.97(11) . . . . ?
N24 C207 C208 N27 3.36(13) . . . . ?
C206 C207 C208 N27 -176.40(11) . . . . ?
N24 C207 C208 C209 -177.56(13) . . . . ?
C206 C207 C208 C209 2.7(2) . . . . ?
N26 N25 C209 C208 -0.36(13) . . . . ?
C251 N25 C209 C208 177.48(11) . . . . ?
N27 C208 C209 N25 0.70(12) . . . . ?
C207 C208 C209 N25 -178.43(12) . . . . ?
N22 N23 C231 C232 75.44(17) . . . . ?
C201 N23 C231 C232 -101.33(17) . . . . ?
N26 N25 C251 C252 113.10(12) . . . . ?
C209 N25 C251 C252 -64.60(16) . . . . ?

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.056



_exptl_crystal_recrystallization_method 'Gas-phase diffusion (DMSO/H2O)'
####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2049729'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_audit_creation_date             2021-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 Fe N14, 2(F6 P), 1[CH2Cl2]'
_chemical_formula_sum            'C31 H40 F12 Fe N14 P2 Cl2'
_chemical_formula_weight         1025.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.5217(14)
_cell_length_b                   36.898(6)
_cell_length_c                   13.416(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.519(3)
_cell_angle_gamma                90
_cell_volume                     4205.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4763
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      1.10
_shelx_estimated_absorpt_T_max   0.7452
_shelx_estimated_absorpt_T_min   0.6344
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.8513.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46215
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.528
_diffrn_reflns_theta_min         1.620
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4774
_reflns_number_total             7782
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex3 suite, 2018'
_computing_data_collection       'Bruker Apex3 suite, 2018'
_computing_data_reduction        'Bruker Apex3 suite, 2018'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H13C)=Sof(H13D)=Sof(C13B)=Sof(H13E)=Sof(H13F)=Sof(H13G)=1-FVAR(1)
 Sof(H13A)=Sof(H13B)=Sof(C13A)=Sof(H13H)=Sof(H13I)=Sof(H13J)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C231(H23A,H23B), C251(H25A,H25B), C151(H15A,H15B), C131(H13C,H13D), C131(H13A,
 H13B)
3.b Me refined with riding coordinates:
 C232(H23C,H23D,H23E), C252(H25C,H25D,H25E), C152(H15C,H15D,H15E)
3.c Aromatic/amide H refined with riding coordinates:
 C104(H104), C105(H105), C106(H106), C204(H204), C205(H205), C206(H206)
3.d Idealised Me refined as rotating group:
 C111(H11A,H11B,H11C), C271(H27A,H27B,H27C), C171(H17A,H17B,H17C), C211(H21A,
 H21B,H21C), C13B(H13E,H13F,H13G), C13A(H13H,H13I,H13J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.77560(7) 0.36138(2) 0.68744(4) 0.02252(17) Uani 1 1 d . . . . .
P2 P 0.11487(15) 0.51450(3) 0.81197(9) 0.0332(3) Uani 1 1 d . . . . .
P1 P 1.21147(15) 0.31628(4) 0.15310(9) 0.0409(3) Uani 1 1 d . . . . .
F20 F 0.0829(3) 0.47192(7) 0.79553(18) 0.0458(7) Uani 1 1 d . . . . .
F23 F 0.1468(3) 0.55693(7) 0.8290(2) 0.0469(7) Uani 1 1 d . . . . .
F22 F -0.0014(3) 0.51464(7) 0.89890(19) 0.0480(7) Uani 1 1 d . . . . .
F21 F 0.2585(3) 0.50523(7) 0.8916(2) 0.0522(8) Uani 1 1 d . . . . .
F24 F -0.0266(3) 0.52340(7) 0.7321(2) 0.0521(8) Uani 1 1 d . . . . .
F25 F 0.2337(3) 0.51392(8) 0.7255(2) 0.0554(8) Uani 1 1 d . . . . .
N14 N 0.8454(4) 0.32344(9) 0.6001(2) 0.0235(8) Uani 1 1 d . . . . .
N22 N 1.2031(4) 0.37458(10) 0.8684(2) 0.0300(9) Uani 1 1 d . . . . .
N21 N 1.0982(4) 0.39753(9) 0.9004(2) 0.0257(8) Uani 1 1 d . . . . .
F12 F 1.0587(3) 0.30405(9) 0.2056(2) 0.0713(10) Uani 1 1 d . . . . .
N24 N 0.7097(4) 0.40063(9) 0.7737(2) 0.0215(8) Uani 1 1 d . . . . .
N23 N 1.1217(4) 0.35747(9) 0.7918(2) 0.0259(8) Uani 1 1 d . . . . .
N13 N 0.8580(4) 0.42539(9) 0.5448(2) 0.0287(8) Uani 1 1 d . . . . .
N25 N 0.4538(4) 0.35745(9) 0.5570(2) 0.0263(8) Uani 1 1 d . . . . .
N27 N 0.3420(4) 0.40135(9) 0.6215(2) 0.0270(8) Uani 1 1 d . . . . .
N17 N 0.6914(4) 0.25854(10) 0.7676(3) 0.0299(9) Uani 1 1 d . . . . .
N15 N 0.6391(4) 0.30700(10) 0.8400(2) 0.0272(8) Uani 1 1 d . . . . .
N26 N 0.3190(4) 0.37719(9) 0.5487(2) 0.0278(8) Uani 1 1 d . . . . .
N11 N 0.9548(4) 0.39417(10) 0.4343(2) 0.0303(9) Uani 1 1 d . . . . .
N12 N 0.9230(4) 0.42842(10) 0.4567(3) 0.0311(9) Uani 1 1 d . . . . .
N16 N 0.6218(4) 0.27051(10) 0.8462(3) 0.0316(9) Uani 1 1 d . . . . .
F13 F 1.3622(4) 0.32807(11) 0.1002(2) 0.0895(12) Uani 1 1 d . . . . .
F15 F 1.1164(4) 0.31442(11) 0.0461(2) 0.0845(11) Uani 1 1 d . . . . .
F11 F 1.3013(4) 0.31817(12) 0.2594(2) 0.0953(13) Uani 1 1 d . . . . .
F14 F 1.1611(5) 0.35749(9) 0.1596(3) 0.0986(14) Uani 1 1 d . . . . .
C107 C 0.8298(5) 0.28751(11) 0.6233(3) 0.0231(9) Uani 1 1 d . . . . .
C201 C 0.9691(5) 0.36865(11) 0.7729(3) 0.0238(10) Uani 1 1 d . . . . .
C202 C 0.9588(4) 0.39556(11) 0.8456(3) 0.0217(9) Uani 1 1 d . . . . .
C101 C 0.8478(5) 0.39085(11) 0.5797(3) 0.0254(10) Uani 1 1 d . . . . .
C208 C 0.4834(4) 0.39667(11) 0.6745(3) 0.0238(9) Uani 1 1 d . . . . .
C203 C 0.8104(4) 0.41448(11) 0.8485(3) 0.0249(10) Uani 1 1 d . . . . .
F10 F 1.2570(6) 0.27561(9) 0.1416(3) 0.1117(15) Uani 1 1 d . . . . .
C103 C 0.9158(4) 0.33208(11) 0.5144(3) 0.0229(9) Uani 1 1 d . . . . .
C104 C 0.9731(5) 0.30548(12) 0.4542(3) 0.0278(10) Uani 1 1 d . . . . .
H104 H 1.0200 0.3118 0.3964 0.033 Uiso 1 1 calc R . . . .
C105 C 0.9601(5) 0.26950(12) 0.4807(3) 0.0313(11) Uani 1 1 d . . . . .
H105 H 1.0004 0.2515 0.4416 0.038 Uiso 1 1 calc R . . . .
C209 C 0.5610(5) 0.36802(11) 0.6321(3) 0.0245(10) Uani 1 1 d . . . . .
C231 C 1.2017(5) 0.32745(10) 0.7453(3) 0.0273(10) Uani 1 1 d . . . . .
H23A H 1.3129 0.3330 0.7449 0.033 Uiso 1 1 calc R . . . .
H23B H 1.1591 0.3248 0.6765 0.033 Uiso 1 1 calc R . . . .
C108 C 0.7510(5) 0.28593(11) 0.7154(3) 0.0250(10) Uani 1 1 d . . . . .
C207 C 0.5619(5) 0.41541(11) 0.7581(3) 0.0258(10) Uani 1 1 d . . . . .
C111 C 1.0307(5) 0.38723(12) 0.3418(3) 0.0339(11) Uani 1 1 d . . . . .
H11A H 1.0473 0.4098 0.3086 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.9643 0.3719 0.2988 0.051 Uiso 1 1 calc GR . . . .
H11C H 1.1301 0.3755 0.3576 0.051 Uiso 1 1 calc GR . . . .
C106 C 0.8866(5) 0.26035(12) 0.5659(3) 0.0293(10) Uani 1 1 d . . . . .
H106 H 0.8760 0.2362 0.5840 0.035 Uiso 1 1 calc R . . . .
C102 C 0.9113(5) 0.37088(11) 0.5049(3) 0.0246(10) Uani 1 1 d . . . . .
C204 C 0.7665(5) 0.44270(11) 0.9086(3) 0.0284(10) Uani 1 1 d . . . . .
H204 H 0.8371 0.4520 0.9586 0.034 Uiso 1 1 calc R . . . .
C109 C 0.7169(4) 0.31905(12) 0.7602(3) 0.0251(10) Uani 1 1 d . . . . .
C251 C 0.4660(5) 0.32733(12) 0.4867(3) 0.0330(11) Uani 1 1 d . . . . .
H25A H 0.5749 0.3248 0.4715 0.040 Uiso 1 1 calc R . . . .
H25B H 0.4041 0.3330 0.4249 0.040 Uiso 1 1 calc R . . . .
C151 C 0.5821(5) 0.32926(12) 0.9203(3) 0.0335(11) Uani 1 1 d . . . . .
H15A H 0.5000 0.3162 0.9514 0.040 Uiso 1 1 calc R . . . .
H15B H 0.5364 0.3514 0.8920 0.040 Uiso 1 1 calc R . . . .
C205 C 0.6166(5) 0.45682(12) 0.8932(3) 0.0354(11) Uani 1 1 d . . . . .
H205 H 0.5848 0.4755 0.9334 0.042 Uiso 1 1 calc R . . . .
C232 C 1.1822(5) 0.29242(11) 0.8002(3) 0.0333(11) Uani 1 1 d . . . . .
H23C H 1.2358 0.2734 0.7679 0.050 Uiso 1 1 calc R . . . .
H23D H 1.2260 0.2949 0.8680 0.050 Uiso 1 1 calc R . . . .
H23E H 1.0723 0.2866 0.7997 0.050 Uiso 1 1 calc R . . . .
C206 C 0.5135(5) 0.44295(12) 0.8173(3) 0.0327(11) Uani 1 1 d . . . . .
H206 H 0.4122 0.4523 0.8067 0.039 Uiso 1 1 calc R . . . .
C252 C 0.4109(5) 0.29205(12) 0.5260(4) 0.0408(13) Uani 1 1 d . . . . .
H25C H 0.4215 0.2734 0.4771 0.061 Uiso 1 1 calc R . . . .
H25D H 0.4732 0.2860 0.5864 0.061 Uiso 1 1 calc R . . . .
H25E H 0.3024 0.2941 0.5399 0.061 Uiso 1 1 calc R . . . .
C152 C 0.7114(5) 0.33869(13) 0.9987(3) 0.0407(12) Uani 1 1 d . . . . .
H15C H 0.6693 0.3532 1.0497 0.061 Uiso 1 1 calc R . . . .
H15D H 0.7555 0.3168 1.0280 0.061 Uiso 1 1 calc R . . . .
H15E H 0.7919 0.3521 0.9686 0.061 Uiso 1 1 calc R . . . .
C271 C 0.2259(5) 0.43026(11) 0.6297(3) 0.0362(12) Uani 1 1 d . . . . .
H27A H 0.1653 0.4331 0.5668 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.2792 0.4526 0.6472 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.1572 0.4241 0.6804 0.054 Uiso 1 1 calc GR . . . .
C171 C 0.6831(6) 0.21941(11) 0.7470(4) 0.0406(12) Uani 1 1 d . . . . .
H17A H 0.6248 0.2077 0.7961 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.7877 0.2096 0.7496 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.6315 0.2154 0.6817 0.061 Uiso 1 1 calc GR . . . .
C131 C 0.8103(6) 0.45936(12) 0.5906(3) 0.0440(13) Uani 1 1 d . . . . .
H13C H 0.7883 0.4544 0.6592 0.053 Uiso 0.701(14) 1 calc R . P A 2
H13D H 0.8979 0.4762 0.5924 0.053 Uiso 0.701(14) 1 calc R . P A 2
H13A H 0.7063 0.4557 0.6135 0.053 Uiso 0.299(14) 1 calc R . P A 1
H13B H 0.8814 0.4636 0.6495 0.053 Uiso 0.299(14) 1 calc R . P A 1
C211 C 1.1465(5) 0.42038(12) 0.9871(3) 0.0360(11) Uani 1 1 d . . . . .
H21A H 1.2506 0.4137 1.0131 0.054 Uiso 1 1 calc GR . . . .
H21B H 1.0745 0.4170 1.0379 0.054 Uiso 1 1 calc GR . . . .
H21C H 1.1458 0.4453 0.9670 0.054 Uiso 1 1 calc GR . . . .
C13B C 0.6758(11) 0.4764(2) 0.5409(6) 0.052(3) Uani 0.701(14) 1 d . . P A 2
H13E H 0.6936 0.4802 0.4719 0.078 Uiso 0.701(14) 1 calc GR . P A 2
H13F H 0.6580 0.4993 0.5719 0.078 Uiso 0.701(14) 1 calc GR . P A 2
H13G H 0.5852 0.4612 0.5453 0.078 Uiso 0.701(14) 1 calc GR . P A 2
C13A C 0.805(3) 0.4913(5) 0.5328(13) 0.067(8) Uani 0.299(14) 1 d . . P A 1
H13H H 0.9079 0.4960 0.5107 0.100 Uiso 0.299(14) 1 calc GR . P A 1
H13I H 0.7738 0.5112 0.5725 0.100 Uiso 0.299(14) 1 calc GR . P A 1
H13J H 0.7312 0.4883 0.4757 0.100 Uiso 0.299(14) 1 calc GR . 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 N14 1.948(3) . ?
Fe1 N24 1.964(3) . ?
Fe1 C201 1.952(4) . ?
Fe1 C101 1.947(4) . ?
Fe1 C209 1.934(4) . ?
Fe1 C109 1.928(4) . ?
P2 F20 1.607(3) . ?
P2 F23 1.602(3) . ?
P2 F22 1.589(3) . ?
P2 F21 1.597(3) . ?
P2 F24 1.583(3) . ?
P2 F25 1.599(3) . ?
P1 F12 1.594(3) . ?
P1 F13 1.577(3) . ?
P1 F15 1.593(3) . ?
P1 F11 1.566(3) . ?
P1 F14 1.584(3) . ?
P1 F10 1.561(3) . ?
N14 C107 1.371(5) . ?
N14 C103 1.375(5) . ?
N22 N21 1.326(4) . ?
N22 N23 1.351(4) . ?
N21 C202 1.349(5) . ?
N21 C211 1.469(5) . ?
N24 C203 1.367(5) . ?
N24 C207 1.373(5) . ?
N23 C201 1.368(5) . ?
N23 C231 1.465(5) . ?
N13 N12 1.349(4) . ?
N13 C101 1.363(5) . ?
N13 C131 1.468(5) . ?
N25 N26 1.357(4) . ?
N25 C209 1.363(5) . ?
N25 C251 1.466(5) . ?
N27 N26 1.325(4) . ?
N27 C208 1.361(5) . ?
N27 C271 1.465(5) . ?
N17 N16 1.326(4) . ?
N17 C108 1.351(5) . ?
N17 C171 1.471(5) . ?
N15 N16 1.358(5) . ?
N15 C109 1.377(5) . ?
N15 C151 1.468(5) . ?
N11 N12 1.332(5) . ?
N11 C111 1.466(5) . ?
N11 C102 1.352(5) . ?
C107 C108 1.453(5) . ?
C107 C106 1.375(5) . ?
C201 C202 1.399(5) . ?
C202 C203 1.447(5) . ?
C101 C102 1.390(5) . ?
C208 C209 1.392(5) . ?
C208 C207 1.436(5) . ?
C203 C204 1.387(5) . ?
C103 C104 1.384(5) . ?
C103 C102 1.437(6) . ?
C104 H104 0.9300 . ?
C104 C105 1.381(6) . ?
C105 H105 0.9300 . ?
C105 C106 1.388(6) . ?
C231 H23A 0.9700 . ?
C231 H23B 0.9700 . ?
C231 C232 1.503(5) . ?
C108 C109 1.403(5) . ?
C207 C206 1.374(5) . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C106 H106 0.9300 . ?
C204 H204 0.9300 . ?
C204 C205 1.380(6) . ?
C251 H25A 0.9700 . ?
C251 H25B 0.9700 . ?
C251 C252 1.494(6) . ?
C151 H15A 0.9700 . ?
C151 H15B 0.9700 . ?
C151 C152 1.503(6) . ?
C205 H205 0.9300 . ?
C205 C206 1.389(6) . ?
C232 H23C 0.9600 . ?
C232 H23D 0.9600 . ?
C232 H23E 0.9600 . ?
C206 H206 0.9300 . ?
C252 H25C 0.9600 . ?
C252 H25D 0.9600 . ?
C252 H25E 0.9600 . ?
C152 H15C 0.9600 . ?
C152 H15D 0.9600 . ?
C152 H15E 0.9600 . ?
C271 H27A 0.9600 . ?
C271 H27B 0.9600 . ?
C271 H27C 0.9600 . ?
C171 H17A 0.9600 . ?
C171 H17B 0.9600 . ?
C171 H17C 0.9600 . ?
C131 H13C 0.9700 . ?
C131 H13D 0.9700 . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C131 C13B 1.426(8) . ?
C131 C13A 1.409(17) . ?
C211 H21A 0.9600 . ?
C211 H21B 0.9600 . ?
C211 H21C 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C13B H13G 0.9600 . ?
C13A H13H 0.9600 . ?
C13A H13I 0.9600 . ?
C13A H13J 0.9600 . ?

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
N14 Fe1 N24 178.26(14) . . ?
N14 Fe1 C201 99.69(15) . . ?
C201 Fe1 N24 79.62(15) . . ?
C101 Fe1 N14 79.96(15) . . ?
C101 Fe1 N24 98.47(15) . . ?
C101 Fe1 C201 93.32(16) . . ?
C209 Fe1 N14 100.63(15) . . ?
C209 Fe1 N24 80.05(15) . . ?
C209 Fe1 C201 159.66(17) . . ?
C209 Fe1 C101 89.34(16) . . ?
C109 Fe1 N14 79.99(15) . . ?
C109 Fe1 N24 101.62(15) . . ?
C109 Fe1 C201 93.14(16) . . ?
C109 Fe1 C101 159.70(17) . . ?
C109 Fe1 C209 91.25(17) . . ?
F23 P2 F20 179.69(15) . . ?
F22 P2 F20 89.72(15) . . ?
F22 P2 F23 90.05(15) . . ?
F22 P2 F21 89.95(16) . . ?
F22 P2 F25 179.07(18) . . ?
F21 P2 F20 89.72(15) . . ?
F21 P2 F23 90.07(15) . . ?
F21 P2 F25 89.22(16) . . ?
F24 P2 F20 89.89(15) . . ?
F24 P2 F23 90.31(15) . . ?
F24 P2 F22 90.61(16) . . ?
F24 P2 F21 179.32(17) . . ?
F24 P2 F25 90.22(16) . . ?
F25 P2 F20 89.86(15) . . ?
F25 P2 F23 90.37(15) . . ?
F13 P1 F12 179.4(2) . . ?
F13 P1 F15 88.91(18) . . ?
F13 P1 F14 89.6(2) . . ?
F15 P1 F12 90.61(18) . . ?
F11 P1 F12 88.17(18) . . ?
F11 P1 F13 92.31(19) . . ?
F11 P1 F15 178.7(2) . . ?
F11 P1 F14 91.3(2) . . ?
F14 P1 F12 90.75(19) . . ?
F14 P1 F15 88.3(2) . . ?
F10 P1 F12 89.4(2) . . ?
F10 P1 F13 90.2(2) . . ?
F10 P1 F15 89.0(2) . . ?
F10 P1 F11 91.4(2) . . ?
F10 P1 F14 177.3(2) . . ?
C107 N14 Fe1 121.2(3) . . ?
C107 N14 C103 118.1(3) . . ?
C103 N14 Fe1 120.7(3) . . ?
N21 N22 N23 103.0(3) . . ?
N22 N21 C202 112.1(3) . . ?
N22 N21 C211 117.9(3) . . ?
C202 N21 C211 129.9(3) . . ?
C203 N24 Fe1 121.1(3) . . ?
C203 N24 C207 118.6(3) . . ?
C207 N24 Fe1 120.3(3) . . ?
N22 N23 C201 115.0(3) . . ?
N22 N23 C231 116.7(3) . . ?
C201 N23 C231 128.1(3) . . ?
N12 N13 C101 114.9(3) . . ?
N12 N13 C131 116.3(3) . . ?
C101 N13 C131 128.8(3) . . ?
N26 N25 C209 114.9(3) . . ?
N26 N25 C251 117.2(3) . . ?
C209 N25 C251 127.9(3) . . ?
N26 N27 C208 111.9(3) . . ?
N26 N27 C271 118.9(3) . . ?
C208 N27 C271 128.9(3) . . ?
N16 N17 C108 111.9(3) . . ?
N16 N17 C171 117.3(3) . . ?
C108 N17 C171 130.7(4) . . ?
N16 N15 C109 115.4(3) . . ?
N16 N15 C151 117.8(3) . . ?
C109 N15 C151 126.7(4) . . ?
N27 N26 N25 103.1(3) . . ?
N12 N11 C111 117.9(3) . . ?
N12 N11 C102 111.9(3) . . ?
C102 N11 C111 130.2(4) . . ?
N11 N12 N13 102.9(3) . . ?
N17 N16 N15 103.0(3) . . ?
N14 C107 C108 107.0(3) . . ?
N14 C107 C106 122.2(4) . . ?
C106 C107 C108 130.8(4) . . ?
N23 C201 Fe1 144.4(3) . . ?
N23 C201 C202 101.3(3) . . ?
C202 C201 Fe1 114.2(3) . . ?
N21 C202 C201 108.4(3) . . ?
N21 C202 C203 133.9(4) . . ?
C201 C202 C203 117.6(4) . . ?
N13 C101 Fe1 144.1(3) . . ?
N13 C101 C102 102.0(3) . . ?
C102 C101 Fe1 113.8(3) . . ?
N27 C208 C209 108.2(3) . . ?
N27 C208 C207 133.2(4) . . ?
C209 C208 C207 118.5(4) . . ?
N24 C203 C202 107.4(3) . . ?
N24 C203 C204 121.7(4) . . ?
C204 C203 C202 130.8(4) . . ?
N14 C103 C104 121.4(4) . . ?
N14 C103 C102 107.2(3) . . ?
C104 C103 C102 131.5(4) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 C103 119.5(4) . . ?
C105 C104 H104 120.2 . . ?
C104 C105 H105 120.1 . . ?
C104 C105 C106 119.8(4) . . ?
C106 C105 H105 120.1 . . ?
N25 C209 Fe1 143.7(3) . . ?
N25 C209 C208 102.0(3) . . ?
C208 C209 Fe1 113.8(3) . . ?
N23 C231 H23A 109.3 . . ?
N23 C231 H23B 109.3 . . ?
N23 C231 C232 111.6(3) . . ?
H23A C231 H23B 108.0 . . ?
C232 C231 H23A 109.3 . . ?
C232 C231 H23B 109.3 . . ?
N17 C108 C107 133.5(4) . . ?
N17 C108 C109 109.3(3) . . ?
C109 C108 C107 117.0(4) . . ?
N24 C207 C208 107.0(3) . . ?
N24 C207 C206 121.2(4) . . ?
C206 C207 C208 131.7(4) . . ?
N11 C111 H11A 109.5 . . ?
N11 C111 H11B 109.5 . . ?
N11 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C107 C106 C105 119.0(4) . . ?
C107 C106 H106 120.5 . . ?
C105 C106 H106 120.5 . . ?
N11 C102 C101 108.2(4) . . ?
N11 C102 C103 133.5(4) . . ?
C101 C102 C103 118.2(4) . . ?
C203 C204 H204 120.5 . . ?
C205 C204 C203 119.0(4) . . ?
C205 C204 H204 120.5 . . ?
N15 C109 Fe1 144.6(3) . . ?
N15 C109 C108 100.4(3) . . ?
C108 C109 Fe1 114.7(3) . . ?
N25 C251 H25A 108.9 . . ?
N25 C251 H25B 108.9 . . ?
N25 C251 C252 113.1(3) . . ?
H25A C251 H25B 107.8 . . ?
C252 C251 H25A 108.9 . . ?
C252 C251 H25B 108.9 . . ?
N15 C151 H15A 109.2 . . ?
N15 C151 H15B 109.2 . . ?
N15 C151 C152 112.1(3) . . ?
H15A C151 H15B 107.9 . . ?
C152 C151 H15A 109.2 . . ?
C152 C151 H15B 109.2 . . ?
C204 C205 H205 120.1 . . ?
C204 C205 C206 119.7(4) . . ?
C206 C205 H205 120.1 . . ?
C231 C232 H23C 109.5 . . ?
C231 C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
H23C C232 H23D 109.5 . . ?
H23C C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
C207 C206 C205 119.7(4) . . ?
C207 C206 H206 120.1 . . ?
C205 C206 H206 120.1 . . ?
C251 C252 H25C 109.5 . . ?
C251 C252 H25D 109.5 . . ?
C251 C252 H25E 109.5 . . ?
H25C C252 H25D 109.5 . . ?
H25C C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
C151 C152 H15C 109.5 . . ?
C151 C152 H15D 109.5 . . ?
C151 C152 H15E 109.5 . . ?
H15C C152 H15D 109.5 . . ?
H15C C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
N27 C271 H27A 109.5 . . ?
N27 C271 H27B 109.5 . . ?
N27 C271 H27C 109.5 . . ?
H27A C271 H27B 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
N17 C171 H17A 109.5 . . ?
N17 C171 H17B 109.5 . . ?
N17 C171 H17C 109.5 . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
N13 C131 H13C 108.6 . . ?
N13 C131 H13D 108.6 . . ?
N13 C131 H13A 107.7 . . ?
N13 C131 H13B 107.7 . . ?
H13C C131 H13D 107.6 . . ?
H13A C131 H13B 107.1 . . ?
C13B C131 N13 114.8(5) . . ?
C13B C131 H13C 108.6 . . ?
C13B C131 H13D 108.6 . . ?
C13A C131 N13 118.7(9) . . ?
C13A C131 H13A 107.7 . . ?
C13A C131 H13B 107.7 . . ?
N21 C211 H21A 109.5 . . ?
N21 C211 H21B 109.5 . . ?
N21 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C131 C13B H13E 109.5 . . ?
C131 C13B H13F 109.5 . . ?
C131 C13B H13G 109.5 . . ?
H13E C13B H13F 109.5 . . ?
H13E C13B H13G 109.5 . . ?
H13F C13B H13G 109.5 . . ?
C131 C13A H13H 109.5 . . ?
C131 C13A H13I 109.5 . . ?
C131 C13A H13J 109.5 . . ?
H13H C13A H13I 109.5 . . ?
H13H C13A H13J 109.5 . . ?
H13I C13A H13J 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
Fe1 N14 C107 C108 2.3(4) . . . . ?
Fe1 N14 C107 C106 -176.0(3) . . . . ?
Fe1 N14 C103 C104 176.7(3) . . . . ?
Fe1 N14 C103 C102 -4.2(4) . . . . ?
Fe1 N24 C203 C202 1.1(4) . . . . ?
Fe1 N24 C203 C204 178.6(3) . . . . ?
Fe1 N24 C207 C208 0.3(4) . . . . ?
Fe1 N24 C207 C206 -179.8(3) . . . . ?
Fe1 C201 C202 N21 179.0(3) . . . . ?
Fe1 C201 C202 C203 -0.3(5) . . . . ?
Fe1 C101 C102 N11 179.2(3) . . . . ?
Fe1 C101 C102 C103 0.4(5) . . . . ?
N14 C107 C108 N17 172.3(4) . . . . ?
N14 C107 C108 C109 -2.7(5) . . . . ?
N14 C107 C106 C105 -1.1(6) . . . . ?
N14 C103 C104 C105 -0.2(6) . . . . ?
N14 C103 C102 N11 -176.1(4) . . . . ?
N14 C103 C102 C101 2.3(5) . . . . ?
N22 N21 C202 C201 1.6(5) . . . . ?
N22 N21 C202 C203 -179.1(4) . . . . ?
N22 N23 C201 Fe1 -179.9(4) . . . . ?
N22 N23 C201 C202 0.6(4) . . . . ?
N22 N23 C231 C232 85.4(4) . . . . ?
N21 N22 N23 C201 0.3(4) . . . . ?
N21 N22 N23 C231 -174.5(3) . . . . ?
N21 C202 C203 N24 -179.6(4) . . . . ?
N21 C202 C203 C204 3.1(8) . . . . ?
N24 C203 C204 C205 0.8(6) . . . . ?
N24 C207 C206 C205 1.5(7) . . . . ?
N23 N22 N21 C202 -1.2(4) . . . . ?
N23 N22 N21 C211 178.3(3) . . . . ?
N23 C201 C202 N21 -1.2(4) . . . . ?
N23 C201 C202 C203 179.4(3) . . . . ?
N13 C101 C102 N11 0.8(4) . . . . ?
N13 C101 C102 C103 -178.0(3) . . . . ?
N27 C208 C209 Fe1 172.6(3) . . . . ?
N27 C208 C209 N25 -1.4(4) . . . . ?
N27 C208 C207 N24 -174.3(4) . . . . ?
N27 C208 C207 C206 5.8(8) . . . . ?
N17 C108 C109 Fe1 -174.2(3) . . . . ?
N17 C108 C109 N15 1.3(4) . . . . ?
N26 N25 C209 Fe1 -170.0(4) . . . . ?
N26 N25 C209 C208 0.8(4) . . . . ?
N26 N25 C251 C252 -92.0(4) . . . . ?
N26 N27 C208 C209 1.7(5) . . . . ?
N26 N27 C208 C207 179.6(4) . . . . ?
N12 N13 C101 Fe1 -178.3(4) . . . . ?
N12 N13 C101 C102 -0.7(5) . . . . ?
N12 N13 C131 C13B 71.2(7) . . . . ?
N12 N13 C131 C13A 12.5(14) . . . . ?
N12 N11 C102 C101 -0.6(5) . . . . ?
N12 N11 C102 C103 177.9(4) . . . . ?
N16 N17 C108 C107 -176.6(4) . . . . ?
N16 N17 C108 C109 -1.4(5) . . . . ?
N16 N15 C109 Fe1 172.0(4) . . . . ?
N16 N15 C109 C108 -0.9(4) . . . . ?
N16 N15 C151 C152 96.2(4) . . . . ?
C107 N14 C103 C104 -1.7(5) . . . . ?
C107 N14 C103 C102 177.4(3) . . . . ?
C107 C108 C109 Fe1 2.0(5) . . . . ?
C107 C108 C109 N15 177.5(3) . . . . ?
C201 N23 C231 C232 -88.6(5) . . . . ?
C201 C202 C203 N24 -0.4(5) . . . . ?
C201 C202 C203 C204 -177.7(4) . . . . ?
C202 C203 C204 C205 177.7(4) . . . . ?
C101 N13 N12 N11 0.4(4) . . . . ?
C101 N13 C131 C13B -109.8(7) . . . . ?
C101 N13 C131 C13A -168.6(14) . . . . ?
C208 N27 N26 N25 -1.1(4) . . . . ?
C208 C207 C206 C205 -178.6(4) . . . . ?
C203 N24 C207 C208 178.5(3) . . . . ?
C203 N24 C207 C206 -1.6(6) . . . . ?
C203 C204 C205 C206 -0.8(7) . . . . ?
C103 N14 C107 C108 -179.3(3) . . . . ?
C103 N14 C107 C106 2.3(6) . . . . ?
C103 C104 C105 C106 1.5(6) . . . . ?
C104 C103 C102 N11 2.8(8) . . . . ?
C104 C103 C102 C101 -178.8(4) . . . . ?
C104 C105 C106 C107 -0.8(6) . . . . ?
C209 N25 N26 N27 0.2(4) . . . . ?
C209 N25 C251 C252 86.6(5) . . . . ?
C209 C208 C207 N24 3.5(5) . . . . ?
C209 C208 C207 C206 -176.4(4) . . . . ?
C231 N23 C201 Fe1 -5.8(8) . . . . ?
C231 N23 C201 C202 174.7(4) . . . . ?
C108 N17 N16 N15 0.7(4) . . . . ?
C108 C107 C106 C105 -179.0(4) . . . . ?
C207 N24 C203 C202 -177.1(3) . . . . ?
C207 N24 C203 C204 0.4(6) . . . . ?
C207 C208 C209 Fe1 -5.7(5) . . . . ?
C207 C208 C209 N25 -179.7(3) . . . . ?
C111 N11 N12 N13 -179.0(3) . . . . ?
C111 N11 C102 C101 178.4(4) . . . . ?
C111 N11 C102 C103 -3.1(7) . . . . ?
C106 C107 C108 N17 -9.5(8) . . . . ?
C106 C107 C108 C109 175.5(4) . . . . ?
C102 N11 N12 N13 0.2(4) . . . . ?
C102 C103 C104 C105 -179.0(4) . . . . ?
C204 C205 C206 C207 -0.3(7) . . . . ?
C109 N15 N16 N17 0.2(4) . . . . ?
C109 N15 C151 C152 -80.1(5) . . . . ?
C251 N25 N26 N27 179.0(3) . . . . ?
C251 N25 C209 Fe1 11.3(8) . . . . ?
C251 N25 C209 C208 -177.9(4) . . . . ?
C151 N15 N16 N17 -176.6(3) . . . . ?
C151 N15 C109 Fe1 -11.6(7) . . . . ?
C151 N15 C109 C108 175.5(4) . . . . ?
C271 N27 N26 N25 173.8(3) . . . . ?
C271 N27 C208 C209 -172.6(4) . . . . ?
C271 N27 C208 C207 5.4(7) . . . . ?
C171 N17 N16 N15 -175.3(3) . . . . ?
C171 N17 C108 C107 -1.3(8) . . . . ?
C171 N17 C108 C109 174.0(4) . . . . ?
C131 N13 N12 N11 179.4(4) . . . . ?
C131 N13 C101 Fe1 2.8(8) . . . . ?
C131 N13 C101 C102 -179.7(4) . . . . ?
C211 N21 C202 C201 -177.8(4) . . . . ?
C211 N21 C202 C203 1.5(7) . . . . ?

_platon_squeeze_details          ?
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 0.513 0.581 0.750 147 40 'disordered dichloromethane'
2 0.513 0.919 0.250 147 40 'disordered dichloromethane'
3 0.487 0.081 0.750 148 40 'disordered dichloromethane'
4 0.487 0.419 0.250 147 40 'disordered dichloromethane'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
