# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Mononuclear_1_150K
_database_code_depnum_ccdc_archive 'CCDC 1491569'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 F12 Fe N10 P2'
_chemical_formula_weight         776.32

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'
F F 0.0171 0.0103 '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'
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/a'

_space_group_name_Hall           '-P 2yab'


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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   12.1982(16)
_cell_length_b                   21.725(3)
_cell_length_c                   12.2925(16)
_cell_angle_alpha                90
_cell_angle_beta                 118.8092(12)
_cell_angle_gamma                90
_cell_volume                     2854.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.1500

_cell_measurement_reflns_used    8315

_cell_measurement_theta_min      3.2686

_cell_measurement_theta_max      27.4797


_exptl_crystal_description       block

_exptl_crystal_colour            'dark red'

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.756
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   numerical

_exptl_absorpt_correction_T_min  0.8080

_exptl_absorpt_correction_T_max  0.9059

_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'

_diffrn_measurement_method       dtprofit.ref

_diffrn_detector_area_resol_mean 14.7059

_diffrn_reflns_number            22337
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.341
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.241
_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             6515
_reflns_number_gt                5884
_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       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'

_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0442P)²+2.7278P] 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         6515
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
C1 C 0.18202(18) 0.33736(9) 0.02306(19) 0.0205(4) Uani 1 1 d . . . . .
H1 H 0.2402 0.3102 0.0175 0.025 Uiso 1 1 calc R U . . .
C2 C 0.05687(19) 0.32911(10) -0.0589(2) 0.0234(4) Uani 1 1 d . . . . .
H2 H 0.0299 0.2971 -0.1188 0.028 Uiso 1 1 calc R U . . .
C3 C -0.02902(19) 0.36856(10) -0.0520(2) 0.0254(4) Uani 1 1 d . . . . .
H3 H -0.1163 0.3631 -0.1046 0.030 Uiso 1 1 calc R U . . .
C4 C 0.01567(18) 0.41597(10) 0.03322(19) 0.0221(4) Uani 1 1 d . . . . .
H4 H -0.0414 0.4442 0.0380 0.027 Uiso 1 1 calc R U . . .
C5 C 0.14318(18) 0.42288(9) 0.11201(18) 0.0182(4) Uani 1 1 d . . . . .
C6 C 0.18886(18) 0.47736(9) 0.19775(19) 0.0206(4) Uani 1 1 d . . . . .
H6 H 0.2120 0.4635 0.2829 0.025 Uiso 1 1 calc R U . . .
H5 H 0.1197 0.5074 0.1719 0.025 Uiso 1 1 calc R U . . .
C7 C 0.30087(18) 0.50943(9) 0.2001(2) 0.0213(4) Uani 1 1 d . . . . .
H8 H 0.2836 0.5181 0.1142 0.026 Uiso 1 1 calc R U . . .
H7 H 0.3167 0.5490 0.2450 0.026 Uiso 1 1 calc R U . . .
C8 C 0.51283(18) 0.49311(9) 0.34913(19) 0.0207(4) Uani 1 1 d . . . . .
H9 H 0.5203 0.5356 0.3699 0.025 Uiso 1 1 calc R U . . .
C9 C 0.61408(18) 0.45023(9) 0.41187(19) 0.0192(4) Uani 1 1 d . . . . .
C10 C 0.73694(18) 0.45161(9) 0.50363(19) 0.0219(4) Uani 1 1 d . . . . .
H10 H 0.7845 0.4864 0.5482 0.026 Uiso 1 1 calc R U . . .
C11 C 0.89853(19) 0.36807(11) 0.6013(2) 0.0301(5) Uani 1 1 d . . . . .
H11 H 0.9568 0.4021 0.6426 0.045 Uiso 1 1 calc R U . . .
H12 H 0.9288 0.3433 0.5546 0.045 Uiso 1 1 calc R U . . .
H13 H 0.8929 0.3422 0.6638 0.045 Uiso 1 1 calc R U . . .
C12 C 0.41029(19) 0.42660(9) 0.01958(19) 0.0226(4) Uani 1 1 d . . . . .
H14 H 0.3592 0.4571 0.0283 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4339(2) 0.43175(11) -0.0794(2) 0.0284(5) Uani 1 1 d . . . . .
H15 H 0.3986 0.4644 -0.1376 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5099(2) 0.38825(11) -0.0917(2) 0.0311(5) Uani 1 1 d . . . . .
H16 H 0.5301 0.3909 -0.1572 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5557(2) 0.34105(10) -0.0068(2) 0.0275(5) Uani 1 1 d . . . . .
H17 H 0.6074 0.3105 -0.0142 0.033 Uiso 1 1 calc R U . . .
C16 C 0.52713(18) 0.33751(9) 0.08942(19) 0.0206(4) Uani 1 1 d . . . . .
C17 C 0.57210(18) 0.28376(9) 0.1769(2) 0.0224(4) Uani 1 1 d . . . . .
H19 H 0.6321 0.2986 0.2611 0.027 Uiso 1 1 calc R U . . .
H18 H 0.6171 0.2548 0.1501 0.027 Uiso 1 1 calc R U . . .
C18 C 0.46617(19) 0.24963(9) 0.1829(2) 0.0230(4) Uani 1 1 d . . . . .
H21 H 0.3995 0.2398 0.0979 0.028 Uiso 1 1 calc R U . . .
H20 H 0.4979 0.2105 0.2287 0.028 Uiso 1 1 calc R U . . .
C19 C 0.37702(18) 0.26125(9) 0.31554(19) 0.0204(4) Uani 1 1 d . . . . .
H22 H 0.3760 0.2177 0.3228 0.025 Uiso 1 1 calc R U . . .
C20 C 0.33648(17) 0.30234(9) 0.38119(19) 0.0191(4) Uani 1 1 d . . . . .
C21 C 0.28951(18) 0.29767(10) 0.4627(2) 0.0230(4) Uani 1 1 d . . . . .
H23 H 0.2666 0.2613 0.4897 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2373(2) 0.37841(11) 0.5784(2) 0.0291(5) Uani 1 1 d . . . . .
H24 H 0.1464 0.3840 0.5313 0.044 Uiso 1 1 calc R U . . .
H25 H 0.2773 0.4178 0.6146 0.044 Uiso 1 1 calc R U . . .
H26 H 0.2574 0.3484 0.6449 0.044 Uiso 1 1 calc R U . . .
F1 F 0.08880(13) 0.24762(7) 0.57513(12) 0.0349(3) Uani 1 1 d . . . . .
F2 F 0.21355(15) 0.20738(10) 0.86044(15) 0.0562(5) Uani 1 1 d . . . . .
F3 F 0.01621(12) 0.22359(7) 0.70932(14) 0.0380(3) Uani 1 1 d . . . . .
F4 F 0.16155(15) 0.29739(7) 0.75690(15) 0.0454(4) Uani 1 1 d . . . . .
F5 F 0.28562(14) 0.23093(10) 0.72603(16) 0.0554(5) Uani 1 1 d . . . . .
F6 F 0.1392(2) 0.15660(8) 0.6773(2) 0.0719(7) Uani 1 1 d . . . . .
F7A F 0.3569(3) 0.11097(13) 0.1713(3) 0.0648(10) Uani 0.713(4) 1 d . . P A 1
F8A F 0.3903(4) 0.00044(16) 0.3512(4) 0.0817(13) Uani 0.713(4) 1 d . . P A 1
F9A F 0.2300(2) 0.05834(13) 0.2247(3) 0.0517(8) Uani 0.713(4) 1 d . . P A 1
F10A F 0.4032(3) 0.10420(17) 0.3694(3) 0.0643(10) Uani 0.713(4) 1 d . . P A 1
F11A F 0.5184(2) 0.0520(2) 0.3008(3) 0.0648(11) Uani 0.713(4) 1 d . . P A 1
F12A F 0.3462(4) 0.00934(16) 0.1506(3) 0.0666(11) Uani 0.713(4) 1 d . . P A 1
F7B F 0.4824(9) 0.0998(4) 0.2643(8) 0.071(3) Uani 0.287(4) 1 d . . P A 2
F8B F 0.2942(9) 0.0079(5) 0.2872(9) 0.084(4) Uani 0.287(4) 1 d . . P A 2
F9B F 0.3064(10) 0.1099(4) 0.2790(10) 0.085(3) Uani 0.287(4) 1 d . . P A 2
F10B F 0.4563(8) 0.0572(5) 0.4183(6) 0.073(3) Uani 0.287(4) 1 d . . P A 2
F11B F 0.4723(9) 0.0009(4) 0.2720(10) 0.088(3) Uani 0.287(4) 1 d . . P A 2
F12B F 0.3091(7) 0.0501(6) 0.1283(6) 0.071(3) Uani 0.287(4) 1 d . . P A 2
Fe1 Fe 0.40895(2) 0.37939(2) 0.24159(3) 0.01506(8) Uani 1 1 d . . . . .
N1 N 0.22708(14) 0.38183(7) 0.11107(15) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.41115(14) 0.46945(7) 0.26245(15) 0.0176(3) Uani 1 1 d . . . . .
N3 N 0.58551(14) 0.39032(7) 0.37404(15) 0.0168(3) Uani 1 1 d . . . . .
N4 N 0.68314(15) 0.35517(8) 0.43820(16) 0.0197(3) Uani 1 1 d . . . . .
N5 N 0.77466(15) 0.39292(8) 0.51615(16) 0.0202(3) Uani 1 1 d . . . . .
N6 N 0.45537(15) 0.38097(7) 0.10456(16) 0.0180(3) Uani 1 1 d . . . . .
N7 N 0.41470(14) 0.28823(7) 0.24628(15) 0.0179(3) Uani 1 1 d . . . . .
N8 N 0.35474(14) 0.36327(7) 0.36837(15) 0.0168(3) Uani 1 1 d . . . . .
N9 N 0.32359(15) 0.39643(8) 0.43910(16) 0.0194(3) Uani 1 1 d . . . . .
N10 N 0.28332(15) 0.35595(8) 0.49527(16) 0.0201(3) Uani 1 1 d . . . . .
P1 P 0.15065(5) 0.22679(3) 0.71700(5) 0.02692(14) Uani 1 1 d . . . . .
P2 P 0.37695(6) 0.05439(3) 0.26469(6) 0.03040(14) 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 N1 1.354(3) . ?
C1 C2 1.377(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.362(2) . ?
C5 C6 1.502(3) . ?
C6 C7 1.522(3) . ?
C6 H6 0.9900 . ?
C6 H5 0.9900 . ?
C7 N2 1.469(2) . ?
C7 H8 0.9900 . ?
C7 H7 0.9900 . ?
C8 N2 1.290(3) . ?
C8 C9 1.439(3) . ?
C8 H9 0.9500 . ?
C9 N3 1.370(2) . ?
C9 C10 1.375(3) . ?
C10 N5 1.339(3) . ?
C10 H10 0.9500 . ?
C11 N5 1.465(3) . ?
C11 H11 0.9800 . ?
C11 H12 0.9800 . ?
C11 H13 0.9800 . ?
C12 N6 1.350(3) . ?
C12 C13 1.383(3) . ?
C12 H14 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H15 0.9500 . ?
C14 C15 1.375(3) . ?
C14 H16 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H17 0.9500 . ?
C16 N6 1.360(2) . ?
C16 C17 1.501(3) . ?
C17 C18 1.522(3) . ?
C17 H19 0.9900 . ?
C17 H18 0.9900 . ?
C18 N7 1.475(2) . ?
C18 H21 0.9900 . ?
C18 H20 0.9900 . ?
C19 N7 1.287(3) . ?
C19 C20 1.441(3) . ?
C19 H22 0.9500 . ?
C20 N8 1.364(2) . ?
C20 C21 1.376(3) . ?
C21 N10 1.341(3) . ?
C21 H23 0.9500 . ?
C22 N10 1.466(3) . ?
C22 H24 0.9800 . ?
C22 H25 0.9800 . ?
C22 H26 0.9800 . ?
F1 P1 1.5961(14) . ?
F2 P1 1.6036(16) . ?
F3 P1 1.5981(14) . ?
F4 P1 1.5963(17) . ?
F5 P1 1.5984(15) . ?
F6 P1 1.5867(19) . ?
F7A P2 1.618(3) . ?
F8A P2 1.537(3) . ?
F9A P2 1.617(2) . ?
F10A P2 1.592(3) . ?
F11A P2 1.562(2) . ?
F12A P2 1.599(3) . ?
F7B P2 1.623(6) . ?
F8B P2 1.544(7) . ?
F9B P2 1.540(7) . ?
F10B P2 1.656(7) . ?
F11B P2 1.616(7) . ?
F12B P2 1.472(7) . ?
Fe1 N2 1.9718(16) . ?
Fe1 N7 1.9814(17) . ?
Fe1 N3 1.9915(16) . ?
Fe1 N8 1.9954(16) . ?
Fe1 N1 2.0170(16) . ?
Fe1 N6 2.0196(17) . ?
N3 N4 1.311(2) . ?
N4 N5 1.344(2) . ?
N8 N9 1.318(2) . ?
N9 N10 1.348(2) . ?

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 123.89(19) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 118.61(19) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 118.26(18) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 120.67(19) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 121.14(18) . . ?
N1 C5 C6 119.73(17) . . ?
C4 C5 C6 119.12(17) . . ?
C5 C6 C7 113.57(16) . . ?
C5 C6 H6 108.9 . . ?
C7 C6 H6 108.9 . . ?
C5 C6 H5 108.9 . . ?
C7 C6 H5 108.9 . . ?
H6 C6 H5 107.7 . . ?
N2 C7 C6 109.09(16) . . ?
N2 C7 H8 109.9 . . ?
C6 C7 H8 109.9 . . ?
N2 C7 H7 109.9 . . ?
C6 C7 H7 109.9 . . ?
H8 C7 H7 108.3 . . ?
N2 C8 C9 114.85(18) . . ?
N2 C8 H9 122.6 . . ?
C9 C8 H9 122.6 . . ?
N3 C9 C10 107.32(17) . . ?
N3 C9 C8 114.90(17) . . ?
C10 C9 C8 137.78(19) . . ?
N5 C10 C9 104.59(17) . . ?
N5 C10 H10 127.7 . . ?
C9 C10 H10 127.7 . . ?
N5 C11 H11 109.5 . . ?
N5 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
N5 C11 H13 109.5 . . ?
H11 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
N6 C12 C13 124.07(19) . . ?
N6 C12 H14 118.0 . . ?
C13 C12 H14 118.0 . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 H15 120.8 . . ?
C12 C13 H15 120.8 . . ?
C15 C14 C13 118.4(2) . . ?
C15 C14 H16 120.8 . . ?
C13 C14 H16 120.8 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H17 119.6 . . ?
C16 C15 H17 119.6 . . ?
N6 C16 C15 121.39(19) . . ?
N6 C16 C17 118.63(18) . . ?
C15 C16 C17 119.95(18) . . ?
C16 C17 C18 112.84(16) . . ?
C16 C17 H19 109.0 . . ?
C18 C17 H19 109.0 . . ?
C16 C17 H18 109.0 . . ?
C18 C17 H18 109.0 . . ?
H19 C17 H18 107.8 . . ?
N7 C18 C17 109.63(16) . . ?
N7 C18 H21 109.7 . . ?
C17 C18 H21 109.7 . . ?
N7 C18 H20 109.7 . . ?
C17 C18 H20 109.7 . . ?
H21 C18 H20 108.2 . . ?
N7 C19 C20 114.60(18) . . ?
N7 C19 H22 122.7 . . ?
C20 C19 H22 122.7 . . ?
N8 C20 C21 107.71(17) . . ?
N8 C20 C19 114.66(17) . . ?
C21 C20 C19 137.48(19) . . ?
N10 C21 C20 104.54(17) . . ?
N10 C21 H23 127.7 . . ?
C20 C21 H23 127.7 . . ?
N10 C22 H24 109.5 . . ?
N10 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
N10 C22 H26 109.5 . . ?
H24 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
N2 Fe1 N7 171.84(7) . . ?
N2 Fe1 N3 80.43(7) . . ?
N7 Fe1 N3 94.95(6) . . ?
N2 Fe1 N8 93.52(7) . . ?
N7 Fe1 N8 79.77(7) . . ?
N3 Fe1 N8 90.99(7) . . ?
N2 Fe1 N1 91.04(6) . . ?
N7 Fe1 N1 93.40(6) . . ?
N3 Fe1 N1 171.42(7) . . ?
N8 Fe1 N1 88.54(7) . . ?
N2 Fe1 N6 95.73(7) . . ?
N7 Fe1 N6 91.21(7) . . ?
N3 Fe1 N6 93.00(7) . . ?
N8 Fe1 N6 170.42(7) . . ?
N1 Fe1 N6 88.80(7) . . ?
C1 N1 C5 117.18(16) . . ?
C1 N1 Fe1 118.97(13) . . ?
C5 N1 Fe1 123.61(13) . . ?
C8 N2 C7 118.02(17) . . ?
C8 N2 Fe1 116.75(13) . . ?
C7 N2 Fe1 124.56(12) . . ?
N4 N3 C9 109.91(16) . . ?
N4 N3 Fe1 137.18(13) . . ?
C9 N3 Fe1 112.89(12) . . ?
N3 N4 N5 105.98(16) . . ?
C10 N5 N4 112.20(16) . . ?
C10 N5 C11 127.74(18) . . ?
N4 N5 C11 120.06(18) . . ?
C12 N6 C16 116.93(18) . . ?
C12 N6 Fe1 118.98(13) . . ?
C16 N6 Fe1 124.05(14) . . ?
C19 N7 C18 117.95(17) . . ?
C19 N7 Fe1 117.10(14) . . ?
C18 N7 Fe1 124.83(13) . . ?
N9 N8 C20 109.81(16) . . ?
N9 N8 Fe1 136.77(13) . . ?
C20 N8 Fe1 113.24(13) . . ?
N8 N9 N10 105.86(16) . . ?
C21 N10 N9 112.07(17) . . ?
C21 N10 C22 128.18(18) . . ?
N9 N10 C22 119.74(17) . . ?
F6 P1 F1 90.64(10) . . ?
F6 P1 F4 179.75(10) . . ?
F1 P1 F4 89.35(9) . . ?
F6 P1 F3 90.25(10) . . ?
F1 P1 F3 90.94(8) . . ?
F4 P1 F3 89.49(8) . . ?
F6 P1 F5 90.60(11) . . ?
F1 P1 F5 89.35(8) . . ?
F4 P1 F5 89.65(10) . . ?
F3 P1 F5 179.10(11) . . ?
F6 P1 F2 90.58(12) . . ?
F1 P1 F2 178.76(11) . . ?
F4 P1 F2 89.43(10) . . ?
F3 P1 F2 89.27(8) . . ?
F5 P1 F2 90.43(8) . . ?
F12B P2 F9B 98.1(6) . . ?
F12B P2 F8B 96.1(5) . . ?
F9B P2 F8B 92.4(6) . . ?
F8A P2 F11A 92.6(2) . . ?
F8A P2 F10A 92.7(2) . . ?
F11A P2 F10A 91.62(17) . . ?
F8A P2 F12A 92.4(2) . . ?
F11A P2 F12A 89.37(18) . . ?
F10A P2 F12A 174.8(2) . . ?
F12B P2 F11B 90.7(5) . . ?
F9B P2 F11B 169.7(6) . . ?
F8B P2 F11B 92.0(6) . . ?
F8A P2 F9A 89.02(17) . . ?
F11A P2 F9A 178.41(18) . . ?
F10A P2 F9A 88.37(15) . . ?
F12A P2 F9A 90.50(17) . . ?
F8A P2 F7A 177.72(19) . . ?
F11A P2 F7A 89.68(18) . . ?
F10A P2 F7A 87.7(2) . . ?
F12A P2 F7A 87.20(18) . . ?
F9A P2 F7A 88.74(15) . . ?
F12B P2 F7B 92.7(5) . . ?
F9B P2 F7B 90.7(5) . . ?
F8B P2 F7B 170.2(6) . . ?
F11B P2 F7B 83.5(5) . . ?
F12B P2 F10B 178.0(5) . . ?
F9B P2 F10B 83.8(5) . . ?
F8B P2 F10B 83.9(4) . . ?
F11B P2 F10B 87.4(5) . . ?
F7B P2 F10B 87.2(4) . . ?

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
N1 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 2.8(3) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 N1 -2.7(3) . . . . ?
C3 C4 C5 C6 176.06(19) . . . . ?
N1 C5 C6 C7 44.3(3) . . . . ?
C4 C5 C6 C7 -134.56(19) . . . . ?
C5 C6 C7 N2 -70.2(2) . . . . ?
N2 C8 C9 N3 -2.9(3) . . . . ?
N2 C8 C9 C10 177.6(2) . . . . ?
N3 C9 C10 N5 -0.4(2) . . . . ?
C8 C9 C10 N5 179.2(2) . . . . ?
N6 C12 C13 C14 -1.1(3) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 N6 -1.3(3) . . . . ?
C14 C15 C16 C17 176.6(2) . . . . ?
N6 C16 C17 C18 54.3(2) . . . . ?
C15 C16 C17 C18 -123.7(2) . . . . ?
C16 C17 C18 N7 -70.1(2) . . . . ?
N7 C19 C20 N8 -5.5(3) . . . . ?
N7 C19 C20 C21 179.7(2) . . . . ?
N8 C20 C21 N10 -0.6(2) . . . . ?
C19 C20 C21 N10 174.4(2) . . . . ?
C2 C1 N1 C5 -4.5(3) . . . . ?
C2 C1 N1 Fe1 170.06(16) . . . . ?
C4 C5 N1 C1 5.6(3) . . . . ?
C6 C5 N1 C1 -173.16(18) . . . . ?
C4 C5 N1 Fe1 -168.60(15) . . . . ?
C6 C5 N1 Fe1 12.6(2) . . . . ?
C9 C8 N2 C7 175.79(17) . . . . ?
C9 C8 N2 Fe1 4.8(2) . . . . ?
C6 C7 N2 C8 -130.46(19) . . . . ?
C6 C7 N2 Fe1 39.8(2) . . . . ?
C10 C9 N3 N4 0.7(2) . . . . ?
C8 C9 N3 N4 -178.96(16) . . . . ?
C10 C9 N3 Fe1 179.31(13) . . . . ?
C8 C9 N3 Fe1 -0.3(2) . . . . ?
C9 N3 N4 N5 -0.7(2) . . . . ?
Fe1 N3 N4 N5 -178.85(14) . . . . ?
C9 C10 N5 N4 -0.1(2) . . . . ?
C9 C10 N5 C11 179.8(2) . . . . ?
N3 N4 N5 C10 0.5(2) . . . . ?
N3 N4 N5 C11 -179.37(17) . . . . ?
C13 C12 N6 C16 -0.7(3) . . . . ?
C13 C12 N6 Fe1 -178.77(17) . . . . ?
C15 C16 N6 C12 1.9(3) . . . . ?
C17 C16 N6 C12 -176.03(18) . . . . ?
C15 C16 N6 Fe1 179.86(15) . . . . ?
C17 C16 N6 Fe1 1.9(2) . . . . ?
C20 C19 N7 C18 175.72(16) . . . . ?
C20 C19 N7 Fe1 -0.5(2) . . . . ?
C17 C18 N7 C19 -144.64(18) . . . . ?
C17 C18 N7 Fe1 31.2(2) . . . . ?
C21 C20 N8 N9 1.1(2) . . . . ?
C19 C20 N8 N9 -175.25(16) . . . . ?
C21 C20 N8 Fe1 -174.98(13) . . . . ?
C19 C20 N8 Fe1 8.7(2) . . . . ?
C20 N8 N9 N10 -1.0(2) . . . . ?
Fe1 N8 N9 N10 173.64(14) . . . . ?
C20 C21 N10 N9 0.0(2) . . . . ?
C20 C21 N10 C22 178.52(19) . . . . ?
N8 N9 N10 C21 0.7(2) . . . . ?
N8 N9 N10 C22 -178.02(17) . . . . ?

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.067

_shelxl_version_number           2014/6


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/acetonitrile'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_Mononuclear_1_448K
_database_code_depnum_ccdc_archive 'CCDC 1491570'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 F12 Fe N10 P2'
_chemical_formula_weight         776.32

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'
F F 0.0171 0.0103 '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'
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/a'

_space_group_name_Hall           '-P 2yab'


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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   12.647(3)
_cell_length_b                   22.117(4)
_cell_length_c                   12.703(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.722(2)
_cell_angle_gamma                90
_cell_volume                     3085.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    448.1500

_cell_measurement_reflns_used    5392

_cell_measurement_theta_min      3.2214

_cell_measurement_theta_max      27.4769


_exptl_crystal_description       block

_exptl_crystal_colour            'dark red'

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   Numerical

_exptl_absorpt_correction_T_min  0.8039

_exptl_absorpt_correction_T_max  0.8579

_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      448(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'

_diffrn_measurement_method       dtprofit.ref

_diffrn_detector_area_resol_mean 14.7059

_diffrn_reflns_number            24279
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.221
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7069
_reflns_number_gt                4600
_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       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SIR97 (Altomare, et al., 1999)'

_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0700P)²+1.1659P] 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         7069
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0930
_refine_ls_wR_factor_ref         0.2449
_refine_ls_wR_factor_gt          0.2253
_refine_ls_goodness_of_fit_ref   1.434
_refine_ls_restrained_S_all      1.434
_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 0.1790(5) 0.3467(3) 0.0127(5) 0.0888(16) Uani 1 1 d . . . . .
H1 H 0.2320 0.3214 0.0025 0.107 Uiso 1 1 calc R U . . .
C2 C 0.0551(6) 0.3386(3) -0.0620(6) 0.105(2) Uani 1 1 d . . . . .
H2 H 0.0249 0.3090 -0.1219 0.126 Uiso 1 1 calc R U . . .
C3 C -0.0204(6) 0.3750(4) -0.0448(7) 0.116(3) Uani 1 1 d . . . . .
H3 H -0.1041 0.3689 -0.0895 0.140 Uiso 1 1 calc R U . . .
C4 C 0.0250(5) 0.4205(3) 0.0374(6) 0.0979(19) Uani 1 1 d . . . . .
H4 H -0.0274 0.4468 0.0463 0.118 Uiso 1 1 calc R U . . .
C5 C 0.1505(4) 0.4277(2) 0.1083(4) 0.0719(13) Uani 1 1 d . . . . .
C6 C 0.2007(5) 0.4785(3) 0.1972(5) 0.0815(15) Uani 1 1 d . . . . .
H6 H 0.2240 0.4627 0.2771 0.098 Uiso 1 1 calc R U . . .
H5 H 0.1365 0.5078 0.1768 0.098 Uiso 1 1 calc R U . . .
C7 C 0.3105(5) 0.5112(2) 0.2039(5) 0.0811(15) Uani 1 1 d . . . . .
H8 H 0.2942 0.5211 0.1228 0.097 Uiso 1 1 calc R U . . .
H7 H 0.3252 0.5486 0.2490 0.097 Uiso 1 1 calc R U . . .
C8 C 0.5154(5) 0.4933(2) 0.3512(5) 0.0774(14) Uani 1 1 d . . . . .
H9 H 0.5209 0.5333 0.3757 0.093 Uiso 1 1 calc R U . . .
C9 C 0.6176(4) 0.4525(2) 0.4115(4) 0.0685(12) Uani 1 1 d . . . . .
C10 C 0.7363(5) 0.4575(3) 0.5006(5) 0.0821(15) Uani 1 1 d . . . . .
H10 H 0.7767 0.4920 0.5434 0.098 Uiso 1 1 calc R U . . .
C11 C 0.9063(5) 0.3803(3) 0.5974(6) 0.111(2) Uani 1 1 d . . . . .
H11 H 0.9567 0.4141 0.6412 0.167 Uiso 1 1 calc R U . . .
H12 H 0.9393 0.3609 0.5524 0.167 Uiso 1 1 calc R U . . .
H13 H 0.9039 0.3520 0.6534 0.167 Uiso 1 1 calc R U . . .
C12 C 0.4194(6) 0.4217(3) 0.0108(6) 0.1013(19) Uani 1 1 d . . . . .
H14 H 0.3719 0.4520 0.0171 0.122 Uiso 1 1 calc R U . . .
C13 C 0.4457(8) 0.4252(4) -0.0815(7) 0.126(3) Uani 1 1 d . . . . .
H15 H 0.4176 0.4574 -0.1357 0.151 Uiso 1 1 calc R U . . .
C14 C 0.5126(8) 0.3812(4) -0.0919(9) 0.131(3) Uani 1 1 d . . . . .
H16 H 0.5313 0.3825 -0.1540 0.157 Uiso 1 1 calc R U . . .
C15 C 0.5529(7) 0.3349(4) -0.0119(7) 0.114(2) Uani 1 1 d . . . . .
H17 H 0.6002 0.3046 -0.0185 0.137 Uiso 1 1 calc R U . . .
C16 C 0.5243(5) 0.3325(3) 0.0788(6) 0.0851(16) Uani 1 1 d . . . . .
C17 C 0.5656(6) 0.2807(3) 0.1678(6) 0.0993(19) Uani 1 1 d . . . . .
H18 H 0.6088 0.2518 0.1456 0.119 Uiso 1 1 calc R U . . .
H19 H 0.6226 0.2961 0.2477 0.119 Uiso 1 1 calc R U . . .
C18 C 0.4662(6) 0.2487(3) 0.1745(6) 0.104(2) Uani 1 1 d . . . . .
H21 H 0.4003 0.2405 0.0932 0.125 Uiso 1 1 calc R U . . .
H20 H 0.4961 0.2103 0.2155 0.125 Uiso 1 1 calc R U . . .
C19 C 0.3881(5) 0.2602(3) 0.3106(6) 0.0890(17) Uani 1 1 d . . . . .
H22 H 0.3909 0.2184 0.3201 0.107 Uiso 1 1 calc R U . . .
C20 C 0.3478(5) 0.2983(2) 0.3748(5) 0.0757(14) Uani 1 1 d . . . . .
C21 C 0.3010(5) 0.2905(3) 0.4490(6) 0.0882(17) Uani 1 1 d . . . . .
H23 H 0.2817 0.2539 0.4714 0.106 Uiso 1 1 calc R U . . .
C22 C 0.2414(7) 0.3638(4) 0.5643(7) 0.130(3) Uani 1 1 d . . . . .
H24 H 0.1692 0.3412 0.5448 0.195 Uiso 1 1 calc R U . . .
H25 H 0.2226 0.4062 0.5536 0.195 Uiso 1 1 calc R U . . .
H26 H 0.3021 0.3562 0.6470 0.195 Uiso 1 1 calc R U . . .
F1 F 0.1013(4) 0.2398(3) 0.5819(4) 0.173(2) Uani 1 1 d . . . . .
F2 F 0.2138(5) 0.1996(4) 0.8495(5) 0.213(3) Uani 1 1 d . . . . .
F3 F 0.0344(4) 0.2236(3) 0.7133(6) 0.201(3) Uani 1 1 d . . . . .
F4 F 0.1777(7) 0.2892(3) 0.7527(7) 0.227(3) Uani 1 1 d . . . . .
F5 F 0.2815(4) 0.2223(4) 0.7244(6) 0.221(3) Uani 1 1 d . . . . .
F6 F 0.1327(11) 0.1566(3) 0.6764(8) 0.329(6) Uani 1 1 d . . . . .
F7 F 0.3737(13) 0.0998(4) 0.1754(12) 0.339(6) Uani 1 1 d . . . . .
F8 F 0.3928(11) 0.0135(5) 0.3513(10) 0.364(8) Uani 1 1 d . . . . .
F9 F 0.2421(7) 0.0493(5) 0.2209(9) 0.282(4) Uani 1 1 d . . . . .
F10 F 0.3725(11) 0.1056(4) 0.3248(11) 0.324(6) Uani 1 1 d . . . . .
F11 F 0.5016(6) 0.0420(6) 0.2905(8) 0.315(5) Uani 1 1 d . . . . .
F12 F 0.3474(11) 0.0132(6) 0.1560(10) 0.348(7) Uani 1 1 d . . . . .
Fe1 Fe 0.41411(6) 0.37967(3) 0.23182(6) 0.0638(3) Uani 1 1 d . . . . .
N1 N 0.2259(4) 0.38897(19) 0.0984(4) 0.0738(11) Uani 1 1 d . . . . .
N2 N 0.4180(4) 0.47235(18) 0.2637(4) 0.0702(10) Uani 1 1 d . . . . .
N3 N 0.5973(3) 0.39436(17) 0.3734(4) 0.0665(10) Uani 1 1 d . . . . .
N4 N 0.6986(4) 0.3626(2) 0.4370(4) 0.0793(12) Uani 1 1 d . . . . .
N5 N 0.7812(4) 0.4019(2) 0.5126(4) 0.0786(11) Uani 1 1 d . . . . .
N6 N 0.4589(4) 0.3768(2) 0.0927(4) 0.0794(12) Uani 1 1 d . . . . .
N7 N 0.4201(4) 0.28493(19) 0.2400(4) 0.0784(12) Uani 1 1 d . . . . .
N8 N 0.3585(3) 0.35850(18) 0.3638(4) 0.0690(10) Uani 1 1 d . . . . .
N9 N 0.3230(4) 0.38712(19) 0.4315(4) 0.0769(11) Uani 1 1 d . . . . .
N10 N 0.2881(4) 0.3451(2) 0.4836(4) 0.0851(13) Uani 1 1 d . . . . .
P1 P 0.15806(15) 0.21916(9) 0.71738(18) 0.0977(6) Uani 1 1 d . . . . .
P2 P 0.37640(18) 0.05261(10) 0.2563(2) 0.1093(6) 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 N1 1.331(6) . ?
C1 C2 1.384(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.347(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.355(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.334(6) . ?
C5 C6 1.493(7) . ?
C6 C7 1.530(7) . ?
C6 H6 0.9700 . ?
C6 H5 0.9700 . ?
C7 N2 1.462(6) . ?
C7 H8 0.9700 . ?
C7 H7 0.9700 . ?
C8 N2 1.269(6) . ?
C8 C9 1.445(7) . ?
C8 H9 0.9300 . ?
C9 N3 1.353(6) . ?
C9 C10 1.364(7) . ?
C10 N5 1.332(7) . ?
C10 H10 0.9300 . ?
C11 N5 1.484(7) . ?
C11 H11 0.9600 . ?
C11 H12 0.9600 . ?
C11 H13 0.9600 . ?
C12 N6 1.344(7) . ?
C12 C13 1.371(9) . ?
C12 H14 0.9300 . ?
C13 C14 1.337(10) . ?
C13 H15 0.9300 . ?
C14 C15 1.352(10) . ?
C14 H16 0.9300 . ?
C15 C16 1.370(9) . ?
C15 H17 0.9300 . ?
C16 N6 1.348(7) . ?
C16 C17 1.509(8) . ?
C17 C18 1.482(8) . ?
C17 H18 0.9700 . ?
C17 H19 0.9700 . ?
C18 N7 1.468(7) . ?
C18 H21 0.9700 . ?
C18 H20 0.9700 . ?
C19 N7 1.275(7) . ?
C19 C20 1.431(8) . ?
C19 H22 0.9300 . ?
C20 C21 1.350(8) . ?
C20 N8 1.352(6) . ?
C21 N10 1.323(7) . ?
C21 H23 0.9300 . ?
C22 N10 1.473(8) . ?
C22 H24 0.9600 . ?
C22 H25 0.9600 . ?
C22 H26 0.9600 . ?
F1 P1 1.569(5) . ?
F2 P1 1.526(5) . ?
F3 P1 1.542(5) . ?
F4 P1 1.597(6) . ?
F5 P1 1.520(5) . ?
F6 P1 1.458(7) . ?
F7 P2 1.453(8) . ?
F8 P2 1.414(7) . ?
F9 P2 1.528(7) . ?
F10 P2 1.476(7) . ?
F11 P2 1.438(6) . ?
F12 P2 1.433(7) . ?
Fe1 N2 2.085(4) . ?
Fe1 N7 2.098(4) . ?
Fe1 N6 2.107(5) . ?
Fe1 N3 2.140(4) . ?
Fe1 N1 2.141(4) . ?
Fe1 N8 2.167(4) . ?
N3 N4 1.327(5) . ?
N4 N5 1.332(6) . ?
N8 N9 1.313(6) . ?
N9 N10 1.336(6) . ?

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 123.0(6) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 117.7(6) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 120.3(5) . . ?
N1 C5 C6 119.9(4) . . ?
C4 C5 C6 119.8(5) . . ?
C5 C6 C7 115.6(4) . . ?
C5 C6 H6 108.4 . . ?
C7 C6 H6 108.4 . . ?
C5 C6 H5 108.4 . . ?
C7 C6 H5 108.4 . . ?
H6 C6 H5 107.4 . . ?
N2 C7 C6 109.6(4) . . ?
N2 C7 H8 109.8 . . ?
C6 C7 H8 109.8 . . ?
N2 C7 H7 109.8 . . ?
C6 C7 H7 109.8 . . ?
H8 C7 H7 108.2 . . ?
N2 C8 C9 117.5(4) . . ?
N2 C8 H9 121.2 . . ?
C9 C8 H9 121.2 . . ?
N3 C9 C10 108.0(5) . . ?
N3 C9 C8 116.3(4) . . ?
C10 C9 C8 135.7(5) . . ?
N5 C10 C9 104.6(5) . . ?
N5 C10 H10 127.7 . . ?
C9 C10 H10 127.7 . . ?
N5 C11 H11 109.5 . . ?
N5 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
N5 C11 H13 109.5 . . ?
H11 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
N6 C12 C13 123.3(7) . . ?
N6 C12 H14 118.3 . . ?
C13 C12 H14 118.3 . . ?
C14 C13 C12 118.5(8) . . ?
C14 C13 H15 120.7 . . ?
C12 C13 H15 120.7 . . ?
C13 C14 C15 119.9(8) . . ?
C13 C14 H16 120.1 . . ?
C15 C14 H16 120.1 . . ?
C14 C15 C16 120.2(7) . . ?
C14 C15 H17 119.9 . . ?
C16 C15 H17 119.9 . . ?
N6 C16 C15 121.2(6) . . ?
N6 C16 C17 117.4(6) . . ?
C15 C16 C17 121.4(6) . . ?
C18 C17 C16 114.7(5) . . ?
C18 C17 H18 108.6 . . ?
C16 C17 H18 108.6 . . ?
C18 C17 H19 108.6 . . ?
C16 C17 H19 108.6 . . ?
H18 C17 H19 107.6 . . ?
N7 C18 C17 111.0(5) . . ?
N7 C18 H21 109.4 . . ?
C17 C18 H21 109.4 . . ?
N7 C18 H20 109.4 . . ?
C17 C18 H20 109.4 . . ?
H21 C18 H20 108.0 . . ?
N7 C19 C20 118.3(5) . . ?
N7 C19 H22 120.8 . . ?
C20 C19 H22 120.8 . . ?
C21 C20 N8 107.4(5) . . ?
C21 C20 C19 136.5(5) . . ?
N8 C20 C19 116.1(5) . . ?
N10 C21 C20 106.4(5) . . ?
N10 C21 H23 126.8 . . ?
C20 C21 H23 126.8 . . ?
N10 C22 H24 109.5 . . ?
N10 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
N10 C22 H26 109.5 . . ?
H24 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
N2 Fe1 N7 167.32(18) . . ?
N2 Fe1 N6 101.69(17) . . ?
N7 Fe1 N6 89.60(18) . . ?
N2 Fe1 N3 77.07(15) . . ?
N7 Fe1 N3 96.47(15) . . ?
N6 Fe1 N3 94.62(16) . . ?
N2 Fe1 N1 88.23(16) . . ?
N7 Fe1 N1 97.69(16) . . ?
N6 Fe1 N1 89.68(17) . . ?
N3 Fe1 N1 165.23(16) . . ?
N2 Fe1 N8 92.73(16) . . ?
N7 Fe1 N8 76.31(18) . . ?
N6 Fe1 N8 165.40(16) . . ?
N3 Fe1 N8 90.81(15) . . ?
N1 Fe1 N8 88.47(16) . . ?
C1 N1 C5 118.7(5) . . ?
C1 N1 Fe1 116.7(4) . . ?
C5 N1 Fe1 123.6(3) . . ?
C8 N2 C7 119.3(4) . . ?
C8 N2 Fe1 116.6(3) . . ?
C7 N2 Fe1 123.4(3) . . ?
N4 N3 C9 109.3(4) . . ?
N4 N3 Fe1 138.4(3) . . ?
C9 N3 Fe1 112.3(3) . . ?
N3 N4 N5 105.6(4) . . ?
N4 N5 C10 112.5(4) . . ?
N4 N5 C11 119.1(5) . . ?
C10 N5 C11 128.4(5) . . ?
C12 N6 C16 116.9(6) . . ?
C12 N6 Fe1 118.4(4) . . ?
C16 N6 Fe1 124.7(4) . . ?
C19 N7 C18 121.2(5) . . ?
C19 N7 Fe1 116.6(4) . . ?
C18 N7 Fe1 122.1(4) . . ?
N9 N8 C20 108.8(4) . . ?
N9 N8 Fe1 138.6(3) . . ?
C20 N8 Fe1 112.3(4) . . ?
N8 N9 N10 107.1(4) . . ?
C21 N10 N9 110.2(5) . . ?
C21 N10 C22 130.2(5) . . ?
N9 N10 C22 119.6(5) . . ?
F6 P1 F5 95.8(6) . . ?
F6 P1 F2 91.4(5) . . ?
F5 P1 F2 92.7(3) . . ?
F6 P1 F3 90.5(5) . . ?
F5 P1 F3 173.6(5) . . ?
F2 P1 F3 87.9(3) . . ?
F6 P1 F1 89.1(4) . . ?
F5 P1 F1 87.1(3) . . ?
F2 P1 F1 179.5(5) . . ?
F3 P1 F1 92.3(3) . . ?
F6 P1 F4 175.8(5) . . ?
F5 P1 F4 85.9(4) . . ?
F2 P1 F4 92.5(4) . . ?
F3 P1 F4 87.8(4) . . ?
F1 P1 F4 87.0(4) . . ?
F8 P2 F12 104.6(8) . . ?
F8 P2 F11 88.2(6) . . ?
F12 P2 F11 85.8(6) . . ?
F8 P2 F7 170.1(9) . . ?
F12 P2 F7 84.3(6) . . ?
F11 P2 F7 88.1(6) . . ?
F8 P2 F10 90.9(6) . . ?
F12 P2 F10 159.9(8) . . ?
F11 P2 F10 107.8(7) . . ?
F7 P2 F10 81.4(6) . . ?
F8 P2 F9 83.9(5) . . ?
F12 P2 F9 87.3(6) . . ?
F11 P2 F9 167.9(7) . . ?
F7 P2 F9 101.1(7) . . ?
F10 P2 F9 81.6(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
N1 C1 C2 C3 -1.0(10) . . . . ?
C1 C2 C3 C4 4.5(11) . . . . ?
C2 C3 C4 C5 -3.1(11) . . . . ?
C3 C4 C5 N1 -2.1(9) . . . . ?
C3 C4 C5 C6 178.8(6) . . . . ?
N1 C5 C6 C7 42.3(7) . . . . ?
C4 C5 C6 C7 -138.6(5) . . . . ?
C5 C6 C7 N2 -72.4(6) . . . . ?
N2 C8 C9 N3 -3.9(7) . . . . ?
N2 C8 C9 C10 174.9(6) . . . . ?
N3 C9 C10 N5 -0.6(6) . . . . ?
C8 C9 C10 N5 -179.6(6) . . . . ?
N6 C12 C13 C14 0.9(12) . . . . ?
C12 C13 C14 C15 -0.3(13) . . . . ?
C13 C14 C15 C16 0.8(13) . . . . ?
C14 C15 C16 N6 -2.0(11) . . . . ?
C14 C15 C16 C17 178.6(7) . . . . ?
N6 C16 C17 C18 56.4(7) . . . . ?
C15 C16 C17 C18 -124.2(6) . . . . ?
C16 C17 C18 N7 -74.4(7) . . . . ?
N7 C19 C20 C21 175.0(6) . . . . ?
N7 C19 C20 N8 -6.3(8) . . . . ?
N8 C20 C21 N10 -1.8(6) . . . . ?
C19 C20 C21 N10 177.0(6) . . . . ?
C2 C1 N1 C5 -4.1(9) . . . . ?
C2 C1 N1 Fe1 164.8(5) . . . . ?
C4 C5 N1 C1 5.5(8) . . . . ?
C6 C5 N1 C1 -175.4(5) . . . . ?
C4 C5 N1 Fe1 -162.5(4) . . . . ?
C6 C5 N1 Fe1 16.6(7) . . . . ?
C9 C8 N2 C7 177.0(4) . . . . ?
C9 C8 N2 Fe1 6.3(6) . . . . ?
C6 C7 N2 C8 -129.0(5) . . . . ?
C6 C7 N2 Fe1 41.0(6) . . . . ?
C10 C9 N3 N4 1.1(6) . . . . ?
C8 C9 N3 N4 -179.8(4) . . . . ?
C10 C9 N3 Fe1 -179.5(3) . . . . ?
C8 C9 N3 Fe1 -0.4(6) . . . . ?
C9 N3 N4 N5 -1.0(5) . . . . ?
Fe1 N3 N4 N5 179.8(3) . . . . ?
N3 N4 N5 C10 0.6(6) . . . . ?
N3 N4 N5 C11 -179.9(5) . . . . ?
C9 C10 N5 N4 0.0(6) . . . . ?
C9 C10 N5 C11 -179.4(5) . . . . ?
C13 C12 N6 C16 -2.1(9) . . . . ?
C13 C12 N6 Fe1 178.3(6) . . . . ?
C15 C16 N6 C12 2.5(8) . . . . ?
C17 C16 N6 C12 -178.0(5) . . . . ?
C15 C16 N6 Fe1 -177.9(5) . . . . ?
C17 C16 N6 Fe1 1.6(7) . . . . ?
C20 C19 N7 C18 177.9(5) . . . . ?
C20 C19 N7 Fe1 1.9(7) . . . . ?
C17 C18 N7 C19 -142.5(6) . . . . ?
C17 C18 N7 Fe1 33.4(7) . . . . ?
C21 C20 N8 N9 1.8(6) . . . . ?
C19 C20 N8 N9 -177.3(4) . . . . ?
C21 C20 N8 Fe1 -173.8(3) . . . . ?
C19 C20 N8 Fe1 7.1(6) . . . . ?
C20 N8 N9 N10 -1.1(5) . . . . ?
Fe1 N8 N9 N10 172.8(3) . . . . ?
C20 C21 N10 N9 1.2(6) . . . . ?
C20 C21 N10 C22 -180.0(6) . . . . ?
N8 N9 N10 C21 -0.1(6) . . . . ?
N8 N9 N10 C22 -179.1(5) . . . . ?

_refine_diff_density_max         0.673
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.075

_shelxl_version_number           2014/6


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/acetonitrile'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_Dinuclear_2_120K_SQUEEZE
_database_code_depnum_ccdc_archive 'CCDC 1491571'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H51 F18 Fe2 N21 P3'
_chemical_formula_weight         1444.68

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'
F F 0.0171 0.0103 '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'
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           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                   30.932(8)
_cell_length_b                   20.020(5)
_cell_length_c                   11.614(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.907(3)
_cell_angle_gamma                90
_cell_volume                     6844(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)

_cell_measurement_reflns_used    6709

_cell_measurement_theta_min      3.1299

_cell_measurement_theta_max      27.4775


_exptl_crystal_description       block

_exptl_crystal_colour            red-orange

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             2932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4000

_exptl_crystal_size_mid          0.3800

_exptl_crystal_size_min          0.0700

_exptl_absorpt_coefficient_mu    0.591
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.8419

_exptl_absorpt_correction_T_max  0.9779

_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)

_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'

_diffrn_measurement_method       dtprofit.ref

_diffrn_detector_area_resol_mean 14.7059

_diffrn_reflns_number            26200
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.130
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7826
_reflns_number_gt                4176
_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.
;

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 0.220 1.000 0.041 330 118 ' '
2 0.280 0.500 0.036 330 118 ' '
3 0.720 0.500 0.041 330 118 ' '
4 0.780 1.000 0.036 330 118 ' '
5 0.000 0.208 0.250 9 0 ' '
6 0.500 0.708 0.250 9 0 ' '
7 0.000 0.792 0.750 8 0 ' '
8 0.500 0.292 0.750 8 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; 
The PLATON SQUEEZE program was used to treat regions having highly disordered solvent molecules and counter anions which could not be sensibly modelled in terms of atomic sites. Available void volume is 1386.1 Å³. 473 electrons per unit cell were located and these were assigned to 1 PF6 and 5 H2O molecules per complex [473/4 = 119 e per complex; PF6 (69) + 5 H2O (10) = 119 electrons].
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SIR97 (Altomare, et al., 1999)'

_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0500P)²+64.0000P] 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         7826
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.2215
_refine_ls_wR_factor_gt          0.2032
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.38290(4) 0.26492(4) 0.81627(7) 0.0475(3) Uani 1 1 d . . . . .
P1 P 0.10829(6) 0.46359(8) 0.57673(13) 0.0427(4) Uani 1 1 d . . . . .
P2 P 0.5000 0.55247(12) 0.7500 0.0925(16) Uani 1 2 d S T P . .
N3 N 0.44596(18) 0.2469(2) 0.8992(4) 0.0371(12) Uani 1 1 d . . . . .
N5 N 0.51434(18) 0.2350(2) 1.0085(4) 0.0387(11) Uani 1 1 d . . . . .
N8 N 0.6004(2) 0.3034(2) 0.8183(4) 0.0523(16) Uani 1 1 d . . . . .
F3 F 0.08198(14) 0.44191(19) 0.4431(3) 0.0566(10) Uani 1 1 d . . . . .
N2 N 0.38622(17) 0.1742(2) 0.7579(4) 0.0362(11) Uani 1 1 d . . . . .
N9 N 0.5967(2) 0.2793(2) 0.9209(4) 0.0498(15) Uani 1 1 d . . . . .
N10 N 0.5791(2) 0.3298(2) 0.9686(4) 0.0571(17) Uani 1 1 d . . . . .
C9 C 0.4613(2) 0.1853(2) 0.8723(4) 0.0324(12) Uani 1 1 d . . . . .
C10 C 0.5048(2) 0.1779(2) 0.9433(5) 0.0362(13) Uani 1 1 d . . . . .
H10 H 0.5244 0.1409 0.9465 0.043 Uiso 1 1 calc R U . . .
N4 N 0.47837(19) 0.2766(2) 0.9816(4) 0.0413(12) Uani 1 1 d . . . . .
C23 C 0.5000 0.1123(5) 0.2500 0.051(2) Uani 1 2 d S T P . .
N1 N 0.3161(2) 0.2714(3) 0.7241(4) 0.066(2) Uani 1 1 d . . . . .
N6 N 0.63192(18) 0.2384(2) 0.5315(4) 0.0443(13) Uani 1 1 d . . . . .
F4 F 0.07728(15) 0.4170(2) 0.6263(4) 0.0740(13) Uani 1 1 d . . . . .
C11 C 0.5554(2) 0.2535(3) 1.1042(5) 0.0437(15) Uani 1 1 d . . . . .
H11 H 0.5800 0.2217 1.1050 0.052 Uiso 1 1 calc R U . . .
H12 H 0.5498 0.2506 1.1834 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4259(2) 0.1464(3) 0.7892(4) 0.0341(12) Uani 1 1 d . . . . .
H9 H 0.4313 0.1039 0.7599 0.041 Uiso 1 1 calc R U . . .
F7 F 0.5000 0.6310(2) 0.7500 0.096(3) Uani 1 2 d S T P . .
C13 C 0.6323(2) 0.1522(3) 0.3904(5) 0.0505(17) Uani 1 1 d . . . . .
H14 H 0.6240 0.1080 0.3621 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5858(3) 0.3678(3) 0.8014(5) 0.068(3) Uani 1 1 d . . . . .
F9 F 0.4887(2) 0.5527(2) 0.6064(3) 0.102(2) Uani 1 1 d . . . . .
N11 N 0.5000 0.1670(4) 0.2500 0.079(3) Uani 1 2 d S T P . .
F10 F 0.4471(3) 0.5516(2) 0.7389(4) 0.113(2) Uani 1 1 d . . . . .
C19 C 0.5904(3) 0.3972(3) 0.6920(6) 0.073(3) Uani 1 1 d . . . . .
H21 H 0.5816 0.4418 0.6679 0.088 Uiso 1 1 calc R U . . .
N7 N 0.6074(2) 0.3577(3) 0.6301(4) 0.066(2) Uani 1 1 d . . . . .
C7 C 0.3474(2) 0.1378(3) 0.6783(5) 0.0445(15) Uani 1 1 d . . . . .
H7 H 0.3545 0.0895 0.6798 0.053 Uiso 1 1 calc R U . . .
H8 H 0.3408 0.1540 0.5942 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5724(3) 0.3848(3) 0.8994(6) 0.072(3) Uani 1 1 d . . . . .
H22 H 0.5608 0.4266 0.9150 0.087 Uiso 1 1 calc R U . . .
C17 C 0.6571(3) 0.3506(4) 0.5031(6) 0.077(3) Uani 1 1 d . . . . .
H18 H 0.6662 0.3754 0.4406 0.092 Uiso 1 1 calc R U . . .
H17 H 0.6817 0.3553 0.5807 0.092 Uiso 1 1 calc R U . . .
F2 F 0.14242(19) 0.4055(3) 0.5897(4) 0.123(3) Uani 1 1 d . . . . .
C12 C 0.6225(2) 0.1755(3) 0.4892(4) 0.0402(14) Uani 1 1 d . . . . .
H13 H 0.6082 0.1461 0.5307 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2872(3) 0.2166(5) 0.6987(5) 0.068(3) Uani 1 1 d . . . . .
C1 C 0.2974(3) 0.3319(4) 0.6894(6) 0.086(3) Uani 1 1 d . . . . .
H1 H 0.3173 0.3693 0.7013 0.103 Uiso 1 1 calc R U . . .
C15 C 0.6640(3) 0.2566(5) 0.3710(5) 0.073(3) Uani 1 1 d . . . . .
H16 H 0.6792 0.2861 0.3323 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5705(3) 0.3241(3) 1.0864(5) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.5467 0.3563 1.0897 0.068 Uiso 1 1 calc R U . . .
H24 H 0.5986 0.3352 1.1523 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5000 0.0391(4) 0.2500 0.050(2) Uani 1 2 d S T P . .
H25 H 0.5125 0.0228 0.3332 0.075 Uiso 0.5 1 calc R U P . .
H26 H 0.5187 0.0228 0.2015 0.075 Uiso 0.5 1 calc R U P . .
H27 H 0.4688 0.0228 0.2153 0.075 Uiso 0.5 1 calc R U P . .
F1 F 0.0725(3) 0.5219(2) 0.5616(4) 0.130(3) Uani 1 1 d . . . . .
C4 C 0.2402(3) 0.2262(5) 0.6473(6) 0.083(3) Uani 1 1 d . . . . .
H4 H 0.2202 0.1889 0.6309 0.100 Uiso 1 1 calc R U . . .
C16 C 0.6515(2) 0.2775(4) 0.4686(5) 0.056(2) Uani 1 1 d . . . . .
F5 F 0.1316(2) 0.4844(3) 0.7116(4) 0.117(2) Uani 1 1 d . . . . .
C2 C 0.2511(4) 0.3435(7) 0.6376(8) 0.112(5) Uani 1 1 d . . . . .
H2 H 0.2397 0.3872 0.6150 0.134 Uiso 1 1 calc R U . . .
C6 C 0.3063(2) 0.1490(4) 0.7221(5) 0.0579(19) Uani 1 1 d . . . . .
H5 H 0.2824 0.1163 0.6818 0.069 Uiso 1 1 calc R U . . .
H6 H 0.3152 0.1403 0.8102 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6545(3) 0.1936(4) 0.3311(5) 0.069(2) Uani 1 1 d . . . . .
H15 H 0.6629 0.1778 0.2638 0.083 Uiso 1 1 calc R U . . .
F6 F 0.1383(2) 0.5085(4) 0.5270(6) 0.175(4) Uani 1 1 d . . . . .
C3 C 0.2230(4) 0.2906(8) 0.6205(8) 0.127(6) Uani 1 1 d . . . . .
H3 H 0.1911 0.2973 0.5898 0.152 Uiso 1 1 calc R U . . .
C18 C 0.6138(3) 0.3813(3) 0.5160(6) 0.081(3) Uani 1 1 d . . . . .
H19 H 0.6161 0.4306 0.5167 0.097 Uiso 1 1 calc R U . . .
H20 H 0.5874 0.3680 0.4466 0.097 Uiso 1 1 calc R U . . .
F8 F 0.5000 0.4730(3) 0.7500 0.137(4) Uani 1 2 d S T P . .


_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 N3 1.926(5) . ?
Fe1 N8 1.949(5) 2_656 ?
Fe1 N7 1.952(6) 2_656 ?
Fe1 N2 1.953(5) . ?
Fe1 N1 2.017(7) . ?
Fe1 N6 2.029(4) 2_656 ?
P1 F6 1.526(5) . ?
P1 F2 1.547(5) . ?
P1 F5 1.566(4) . ?
P1 F4 1.569(4) . ?
P1 F3 1.575(4) . ?
P1 F1 1.581(5) . ?
P2 F7 1.573(5) . ?
P2 F8 1.590(7) . ?
P2 F9 1.595(4) 2_656 ?
P2 F9 1.595(4) . ?
P2 F10 1.600(7) . ?
P2 F10 1.600(7) 2_656 ?
N3 N4 1.297(7) . ?
N3 C9 1.391(6) . ?
N5 N4 1.347(6) . ?
N5 C10 1.353(6) . ?
N5 C11 1.456(7) . ?
N8 N9 1.323(6) . ?
N8 C20 1.361(8) . ?
N8 Fe1 1.949(5) 2_656 ?
N2 C8 1.293(7) . ?
N2 C7 1.464(8) . ?
N9 N10 1.344(7) . ?
N10 C21 1.342(8) . ?
N10 C22 1.475(7) . ?
C9 C10 1.354(8) . ?
C9 C8 1.445(8) . ?
C10 H10 0.9500 . ?
C23 N11 1.096(12) . ?
C23 C24 1.464(13) . ?
N1 C1 1.349(8) . ?
N1 C5 1.390(11) . ?
N6 C16 1.336(6) . ?
N6 C12 1.352(7) . ?
N6 Fe1 2.029(4) 2_656 ?
C11 C22 1.522(8) . ?
C11 H11 0.9900 . ?
C11 H12 0.9900 . ?
C8 H9 0.9500 . ?
C13 C12 1.357(7) . ?
C13 C14 1.388(9) . ?
C13 H14 0.9500 . ?
C20 C21 1.368(9) . ?
C20 C19 1.447(8) . ?
C19 N7 1.284(9) . ?
C19 H21 0.9500 . ?
N7 C18 1.477(7) . ?
N7 Fe1 1.952(6) 2_656 ?
C7 C6 1.524(8) . ?
C7 H7 0.9900 . ?
C7 H8 0.9900 . ?
C21 H22 0.9500 . ?
C17 C16 1.513(9) . ?
C17 C18 1.522(12) . ?
C17 H18 0.9900 . ?
C17 H17 0.9900 . ?
C12 H13 0.9500 . ?
C5 C4 1.404(10) . ?
C5 C6 1.469(10) . ?
C1 C2 1.392(13) . ?
C1 H1 0.9500 . ?
C15 C14 1.344(10) . ?
C15 C16 1.372(9) . ?
C15 H16 0.9500 . ?
C22 H23 0.9900 . ?
C22 H24 0.9900 . ?
C24 H25 0.9800 . ?
C24 H26 0.9800 . ?
C24 H27 0.9800 . ?
C4 C3 1.393(14) . ?
C4 H4 0.9500 . ?
C2 C3 1.345(18) . ?
C2 H2 0.9500 . ?
C6 H5 0.9900 . ?
C6 H6 0.9900 . ?
C14 H15 0.9500 . ?
C3 H3 0.9500 . ?
C18 H19 0.9900 . ?
C18 H20 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N8 89.9(2) . 2_656 ?
N3 Fe1 N7 89.2(2) . 2_656 ?
N8 Fe1 N7 80.1(2) 2_656 2_656 ?
N3 Fe1 N2 81.14(19) . . ?
N8 Fe1 N2 91.94(18) 2_656 . ?
N7 Fe1 N2 167.5(3) 2_656 . ?
N3 Fe1 N1 172.8(2) . . ?
N8 Fe1 N1 91.7(2) 2_656 . ?
N7 Fe1 N1 98.0(3) 2_656 . ?
N2 Fe1 N1 91.8(2) . . ?
N3 Fe1 N6 88.89(19) . 2_656 ?
N8 Fe1 N6 171.4(2) 2_656 2_656 ?
N7 Fe1 N6 91.4(2) 2_656 2_656 ?
N2 Fe1 N6 96.29(18) . 2_656 ?
N1 Fe1 N6 90.6(2) . 2_656 ?
F6 P1 F2 90.2(5) . . ?
F6 P1 F5 94.3(3) . . ?
F2 P1 F5 90.7(3) . . ?
F6 P1 F4 179.3(4) . . ?
F2 P1 F4 89.6(3) . . ?
F5 P1 F4 86.3(3) . . ?
F6 P1 F3 88.8(3) . . ?
F2 P1 F3 91.1(3) . . ?
F5 P1 F3 176.4(3) . . ?
F4 P1 F3 90.5(2) . . ?
F6 P1 F1 90.5(5) . . ?
F2 P1 F1 178.7(4) . . ?
F5 P1 F1 90.3(3) . . ?
F4 P1 F1 89.6(3) . . ?
F3 P1 F1 87.8(2) . . ?
F7 P2 F8 180.0 . . ?
F7 P2 F9 89.85(19) . 2_656 ?
F8 P2 F9 90.15(19) . 2_656 ?
F7 P2 F9 89.84(19) . . ?
F8 P2 F9 90.16(19) . . ?
F9 P2 F9 179.7(4) 2_656 . ?
F7 P2 F10 90.6(2) . . ?
F8 P2 F10 89.4(2) . . ?
F9 P2 F10 88.5(3) 2_656 . ?
F9 P2 F10 91.5(3) . . ?
F7 P2 F10 90.6(2) . 2_656 ?
F8 P2 F10 89.4(2) . 2_656 ?
F9 P2 F10 91.5(3) 2_656 2_656 ?
F9 P2 F10 88.6(3) . 2_656 ?
F10 P2 F10 178.7(4) . 2_656 ?
N4 N3 C9 109.4(5) . . ?
N4 N3 Fe1 135.8(3) . . ?
C9 N3 Fe1 114.6(4) . . ?
N4 N5 C10 111.7(5) . . ?
N4 N5 C11 119.1(4) . . ?
C10 N5 C11 129.1(5) . . ?
N9 N8 C20 110.9(5) . . ?
N9 N8 Fe1 134.2(4) . 2_656 ?
C20 N8 Fe1 114.6(4) . 2_656 ?
C8 N2 C7 119.1(5) . . ?
C8 N2 Fe1 116.7(4) . . ?
C7 N2 Fe1 124.1(4) . . ?
N8 N9 N10 104.9(5) . . ?
C21 N10 N9 112.1(5) . . ?
C21 N10 C22 125.5(6) . . ?
N9 N10 C22 122.3(5) . . ?
C10 C9 N3 107.7(5) . . ?
C10 C9 C8 139.1(5) . . ?
N3 C9 C8 112.8(5) . . ?
N5 C10 C9 104.7(5) . . ?
N5 C10 H10 127.7 . . ?
C9 C10 H10 127.7 . . ?
N3 N4 N5 106.5(4) . . ?
N11 C23 C24 180.0 . . ?
C1 N1 C5 117.2(8) . . ?
C1 N1 Fe1 119.4(7) . . ?
C5 N1 Fe1 123.3(4) . . ?
C16 N6 C12 115.5(5) . . ?
C16 N6 Fe1 125.9(4) . 2_656 ?
C12 N6 Fe1 118.6(3) . 2_656 ?
N5 C11 C22 111.4(5) . . ?
N5 C11 H11 109.3 . . ?
C22 C11 H11 109.3 . . ?
N5 C11 H12 109.3 . . ?
C22 C11 H12 109.3 . . ?
H11 C11 H12 108.0 . . ?
N2 C8 C9 114.5(5) . . ?
N2 C8 H9 122.8 . . ?
C9 C8 H9 122.8 . . ?
C12 C13 C14 119.2(6) . . ?
C12 C13 H14 120.4 . . ?
C14 C13 H14 120.4 . . ?
N8 C20 C21 106.7(5) . . ?
N8 C20 C19 113.2(6) . . ?
C21 C20 C19 140.0(7) . . ?
N7 C19 C20 114.1(6) . . ?
N7 C19 H21 122.9 . . ?
C20 C19 H21 122.9 . . ?
C19 N7 C18 119.7(6) . . ?
C19 N7 Fe1 117.1(4) . 2_656 ?
C18 N7 Fe1 122.8(5) . 2_656 ?
N2 C7 C6 108.8(5) . . ?
N2 C7 H7 109.9 . . ?
C6 C7 H7 109.9 . . ?
N2 C7 H8 109.9 . . ?
C6 C7 H8 109.9 . . ?
H7 C7 H8 108.3 . . ?
N10 C21 C20 105.3(6) . . ?
N10 C21 H22 127.3 . . ?
C20 C21 H22 127.3 . . ?
C16 C17 C18 112.6(6) . . ?
C16 C17 H18 109.1 . . ?
C18 C17 H18 109.1 . . ?
C16 C17 H17 109.1 . . ?
C18 C17 H17 109.1 . . ?
H18 C17 H17 107.8 . . ?
N6 C12 C13 123.3(5) . . ?
N6 C12 H13 118.4 . . ?
C13 C12 H13 118.4 . . ?
N1 C5 C4 119.8(8) . . ?
N1 C5 C6 119.5(7) . . ?
C4 C5 C6 120.7(9) . . ?
N1 C1 C2 124.6(11) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C14 C15 C16 118.9(6) . . ?
C14 C15 H16 120.5 . . ?
C16 C15 H16 120.5 . . ?
N10 C22 C11 110.3(4) . . ?
N10 C22 H23 109.6 . . ?
C11 C22 H23 109.6 . . ?
N10 C22 H24 109.6 . . ?
C11 C22 H24 109.6 . . ?
H23 C22 H24 108.1 . . ?
C23 C24 H25 109.5 . . ?
C23 C24 H26 109.5 . . ?
H25 C24 H26 109.5 . . ?
C23 C24 H27 109.5 . . ?
H25 C24 H27 109.5 . . ?
H26 C24 H27 109.5 . . ?
C3 C4 C5 119.7(11) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N6 C16 C15 124.3(6) . . ?
N6 C16 C17 117.1(6) . . ?
C15 C16 C17 118.5(6) . . ?
C3 C2 C1 117.8(11) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C5 C6 C7 113.8(6) . . ?
C5 C6 H5 108.8 . . ?
C7 C6 H5 108.8 . . ?
C5 C6 H6 108.8 . . ?
C7 C6 H6 108.8 . . ?
H5 C6 H6 107.7 . . ?
C15 C14 C13 118.6(6) . . ?
C15 C14 H15 120.7 . . ?
C13 C14 H15 120.7 . . ?
C2 C3 C4 120.7(11) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
N7 C18 C17 108.8(7) . . ?
N7 C18 H19 109.9 . . ?
C17 C18 H19 109.9 . . ?
N7 C18 H20 109.9 . . ?
C17 C18 H20 109.9 . . ?
H19 C18 H20 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N8 N9 N10 0.4(8) . . . . ?
Fe1 N8 N9 N10 -173.6(5) 2_656 . . . ?
N8 N9 N10 C21 -0.9(8) . . . . ?
N8 N9 N10 C22 -178.4(6) . . . . ?
N4 N3 C9 C10 0.6(6) . . . . ?
Fe1 N3 C9 C10 -175.7(3) . . . . ?
N4 N3 C9 C8 174.7(4) . . . . ?
Fe1 N3 C9 C8 -1.6(5) . . . . ?
N4 N5 C10 C9 0.7(6) . . . . ?
C11 N5 C10 C9 176.4(5) . . . . ?
N3 C9 C10 N5 -0.8(6) . . . . ?
C8 C9 C10 N5 -172.5(6) . . . . ?
C9 N3 N4 N5 -0.2(5) . . . . ?
Fe1 N3 N4 N5 175.1(4) . . . . ?
C10 N5 N4 N3 -0.3(6) . . . . ?
C11 N5 N4 N3 -176.5(4) . . . . ?
N4 N5 C11 C22 -50.7(7) . . . . ?
C10 N5 C11 C22 133.9(6) . . . . ?
C7 N2 C8 C9 -177.2(4) . . . . ?
Fe1 N2 C8 C9 5.3(6) . . . . ?
C10 C9 C8 N2 169.1(6) . . . . ?
N3 C9 C8 N2 -2.3(6) . . . . ?
N9 N8 C20 C21 0.2(9) . . . . ?
Fe1 N8 C20 C21 175.5(5) 2_656 . . . ?
N9 N8 C20 C19 178.3(6) . . . . ?
Fe1 N8 C20 C19 -6.4(9) 2_656 . . . ?
N8 C20 C19 N7 -0.1(11) . . . . ?
C21 C20 C19 N7 177.0(11) . . . . ?
C20 C19 N7 C18 179.7(7) . . . . ?
C20 C19 N7 Fe1 6.7(9) . . . 2_656 ?
C8 N2 C7 C6 139.6(5) . . . . ?
Fe1 N2 C7 C6 -43.1(6) . . . . ?
N9 N10 C21 C20 1.0(9) . . . . ?
C22 N10 C21 C20 178.5(7) . . . . ?
N8 C20 C21 N10 -0.7(9) . . . . ?
C19 C20 C21 N10 -178.0(10) . . . . ?
C16 N6 C12 C13 0.7(10) . . . . ?
Fe1 N6 C12 C13 -177.9(5) 2_656 . . . ?
C14 C13 C12 N6 2.3(11) . . . . ?
C1 N1 C5 C4 -4.6(8) . . . . ?
Fe1 N1 C5 C4 172.2(4) . . . . ?
C1 N1 C5 C6 173.3(5) . . . . ?
Fe1 N1 C5 C6 -9.9(7) . . . . ?
C5 N1 C1 C2 4.4(9) . . . . ?
Fe1 N1 C1 C2 -172.5(6) . . . . ?
C21 N10 C22 C11 147.6(7) . . . . ?
N9 N10 C22 C11 -35.2(9) . . . . ?
N5 C11 C22 N10 -58.9(8) . . . . ?
N1 C5 C4 C3 1.0(9) . . . . ?
C6 C5 C4 C3 -176.9(6) . . . . ?
C12 N6 C16 C15 -3.5(11) . . . . ?
Fe1 N6 C16 C15 175.0(6) 2_656 . . . ?
C12 N6 C16 C17 172.3(6) . . . . ?
Fe1 N6 C16 C17 -9.2(10) 2_656 . . . ?
C14 C15 C16 N6 3.2(13) . . . . ?
C14 C15 C16 C17 -172.6(8) . . . . ?
C18 C17 C16 N6 -47.8(9) . . . . ?
C18 C17 C16 C15 128.3(7) . . . . ?
N1 C1 C2 C3 -0.2(13) . . . . ?
N1 C5 C6 C7 -45.2(8) . . . . ?
C4 C5 C6 C7 132.7(6) . . . . ?
N2 C7 C6 C5 72.1(7) . . . . ?
C16 C15 C14 C13 0.1(13) . . . . ?
C12 C13 C14 C15 -2.6(12) . . . . ?
C1 C2 C3 C4 -3.8(15) . . . . ?
C5 C4 C3 C2 3.4(13) . . . . ?
C19 N7 C18 C17 144.3(7) . . . . ?
Fe1 N7 C18 C17 -43.1(8) 2_656 . . . ?
C16 C17 C18 N7 74.6(7) . . . . ?

_refine_diff_density_max         0.647
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.099

_shelxl_version_number           2014/6


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'

#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/acetonitrile'
_chemical_properties_physical    ', Efflorescent'
_exptl_crystal_preparation       ', Magnetic properties'
