# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_TPPFetbpBr120K
_database_code_depnum_ccdc_archive 'CCDC 1570225'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H20 Br2 Fe N4), C24 H20 P'
_chemical_formula_sum            'C96 H60 Br4 Fe2 N8 P'
_chemical_formula_weight         1787.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

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

_cell_length_a                   21.5280(7)
_cell_length_b                   21.5280(7)
_cell_length_c                   7.5898(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3517.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    20863
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      68.33

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             1798
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    6.660
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5509
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            38536
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.107
_diffrn_reflns_theta_max         68.252
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3197
_reflns_number_gt                2761
_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       'RAPID AUTO (Rigaku, 2015)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2015)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2015)'
_computing_structure_solution    'SIR-2004 (Burla, 2004)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+4.9932P] 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         3197
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.000000 0.0343(2) Uani 1 2 d S . P . .
Br1 Br 0.59785(2) 0.55946(2) 0.10151(6) 0.03968(17) Uani 1 1 d . . . . .
P1 P 0.750000 0.750000 0.250000 0.0293(4) Uani 1 4 d S T P . .
N1 N 0.51241(13) 0.42741(13) 0.1748(4) 0.0336(7) Uani 1 1 d . . . . .
N2 N 0.44407(13) 0.54511(13) 0.1813(4) 0.0329(6) Uani 1 1 d . . . . .
C1 C 0.57731(17) 0.36090(17) -0.0115(5) 0.0355(8) Uani 1 1 d . . . . .
H1 H 0.598125 0.322013 -0.015030 0.043 Uiso 1 1 calc R U . . .
C2 C 0.54397(17) 0.37360(16) 0.1396(5) 0.0340(8) Uani 1 1 d . . . . .
C3 C 0.53464(16) 0.33033(16) 0.2844(5) 0.0342(8) Uani 1 1 d . . . . .
C4 C 0.55426(17) 0.26959(17) 0.3105(5) 0.0385(8) Uani 1 1 d . . . . .
H2 H 0.580435 0.249397 0.227612 0.046 Uiso 1 1 calc R U . . .
C5 C 0.53437(18) 0.23939(18) 0.4618(5) 0.0406(9) Uani 1 1 d . . . . .
H3 H 0.546247 0.197442 0.481262 0.049 Uiso 1 1 calc R U . . .
C6 C 0.49733(19) 0.26945(19) 0.5856(5) 0.0407(9) Uani 1 1 d . . . . .
H4 H 0.485015 0.247868 0.689023 0.049 Uiso 1 1 calc R U . . .
C7 C 0.47802(17) 0.33032(17) 0.5608(5) 0.0371(8) Uani 1 1 d . . . . .
H5 H 0.453032 0.350893 0.645906 0.044 Uiso 1 1 calc R U . . .
C8 C 0.49655(16) 0.36010(17) 0.4072(5) 0.0330(8) Uani 1 1 d . . . . .
C9 C 0.48260(16) 0.42099(16) 0.3336(5) 0.0328(8) Uani 1 1 d . . . . .
C10 C 0.44311(17) 0.46455(17) 0.4095(5) 0.0346(8) Uani 1 1 d . . . . .
H6 H 0.426735 0.454392 0.522144 0.042 Uiso 1 1 calc R U . . .
C11 C 0.42507(16) 0.52090(16) 0.3394(5) 0.0325(8) Uani 1 1 d . . . . .
C12 C 0.38263(16) 0.56457(17) 0.4243(5) 0.0334(8) Uani 1 1 d . . . . .
C13 C 0.35086(17) 0.56315(18) 0.5838(5) 0.0378(8) Uani 1 1 d . . . . .
H7 H 0.354035 0.528507 0.660775 0.045 Uiso 1 1 calc R U . . .
C14 C 0.31460(18) 0.61376(19) 0.6262(5) 0.0420(9) Uani 1 1 d . . . . .
H8 H 0.292801 0.613983 0.735038 0.050 Uiso 1 1 calc R U . . .
C15 C 0.30902(19) 0.6652(2) 0.5123(5) 0.0453(10) Uani 1 1 d . . . . .
H9 H 0.283819 0.699510 0.545324 0.054 Uiso 1 1 calc R U . . .
C16 C 0.33980(18) 0.66593(18) 0.3541(5) 0.0411(9) Uani 1 1 d . . . . .
H10 H 0.335753 0.700241 0.276243 0.049 Uiso 1 1 calc R U . . .
C17 C 0.37720(16) 0.61530(17) 0.3097(5) 0.0349(8) Uani 1 1 d . . . . .
C18 C 0.41618(16) 0.60180(16) 0.1577(5) 0.0337(8) Uani 1 1 d . . . . .
C19 C 0.81372(16) 0.73271(16) 0.1067(5) 0.0311(7) Uani 1 1 d . . . . .
C20 C 0.86686(18) 0.7688(2) 0.1053(5) 0.0409(9) Uani 1 1 d . . . . .
H11 H 0.871782 0.801596 0.187860 0.049 Uiso 1 1 calc R U . . .
C21 C 0.91322(18) 0.7566(2) -0.0187(5) 0.0469(10) Uani 1 1 d . . . . .
H12 H 0.949944 0.781106 -0.019806 0.056 Uiso 1 1 calc R U . . .
C22 C 0.90611(19) 0.7099(2) -0.1380(5) 0.0448(10) Uani 1 1 d . . . . .
H13 H 0.938179 0.701621 -0.220734 0.054 Uiso 1 1 calc R U . . .
C23 C 0.85301(19) 0.67457(19) -0.1397(6) 0.0432(9) Uani 1 1 d . . . . .
H14 H 0.848227 0.642455 -0.224454 0.052 Uiso 1 1 calc R U . . .
C24 C 0.80641(18) 0.68571(18) -0.0180(5) 0.0383(8) Uani 1 1 d . . . . .
H15 H 0.769573 0.661414 -0.019431 0.046 Uiso 1 1 calc R U . . .


_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 N1 2.067(3) 5_665 ?
Fe1 N1 2.067(3) . ?
Fe1 N2 2.070(3) 5_665 ?
Fe1 N2 2.070(3) . ?
Fe1 Br1 2.5825(4) 5_665 ?
Fe1 Br1 2.5825(4) . ?
P1 C19 1.790(4) . ?
P1 C19 1.790(4) 8_756 ?
P1 C19 1.790(4) 2_665 ?
P1 C19 1.790(4) 7_576 ?
N1 C2 1.370(5) . ?
N1 C9 1.372(5) . ?
N2 C11 1.371(5) . ?
N2 C18 1.372(4) . ?
C1 C18 1.377(5) 5_665 ?
C1 C2 1.380(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.455(5) . ?
C3 C4 1.388(5) . ?
C3 C8 1.397(5) . ?
C4 C5 1.387(5) . ?
C4 H2 0.9500 . ?
C5 C6 1.392(5) . ?
C5 H3 0.9500 . ?
C6 C7 1.387(5) . ?
C6 H4 0.9500 . ?
C7 C8 1.389(5) . ?
C7 H5 0.9500 . ?
C8 C9 1.456(5) . ?
C9 C10 1.391(5) . ?
C10 C11 1.380(5) . ?
C10 H6 0.9500 . ?
C11 C12 1.460(5) . ?
C12 C13 1.391(5) . ?
C12 C17 1.401(5) . ?
C13 C14 1.379(5) . ?
C13 H7 0.9500 . ?
C14 C15 1.410(6) . ?
C14 H8 0.9500 . ?
C15 C16 1.372(5) . ?
C15 H9 0.9500 . ?
C16 C17 1.396(5) . ?
C16 H10 0.9500 . ?
C17 C18 1.456(5) . ?
C19 C20 1.383(5) . ?
C19 C24 1.394(5) . ?
C20 C21 1.396(5) . ?
C20 H11 0.9500 . ?
C21 C22 1.363(6) . ?
C21 H12 0.9500 . ?
C22 C23 1.373(6) . ?
C22 H13 0.9500 . ?
C23 C24 1.385(5) . ?
C23 H14 0.9500 . ?
C24 H15 0.9500 . ?

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 Fe1 N1 180.00(10) 5_665 . ?
N1 Fe1 N2 90.18(12) 5_665 5_665 ?
N1 Fe1 N2 89.82(12) . 5_665 ?
N1 Fe1 N2 89.82(12) 5_665 . ?
N1 Fe1 N2 90.18(12) . . ?
N2 Fe1 N2 180.00(13) 5_665 . ?
N1 Fe1 Br1 94.46(8) 5_665 5_665 ?
N1 Fe1 Br1 85.54(8) . 5_665 ?
N2 Fe1 Br1 92.50(8) 5_665 5_665 ?
N2 Fe1 Br1 87.50(8) . 5_665 ?
N1 Fe1 Br1 85.54(8) 5_665 . ?
N1 Fe1 Br1 94.46(8) . . ?
N2 Fe1 Br1 87.50(8) 5_665 . ?
N2 Fe1 Br1 92.50(8) . . ?
Br1 Fe1 Br1 180.0 5_665 . ?
C19 P1 C19 111.67(12) . 8_756 ?
C19 P1 C19 105.2(2) . 2_665 ?
C19 P1 C19 111.66(12) 8_756 2_665 ?
C19 P1 C19 111.66(12) . 7_576 ?
C19 P1 C19 105.2(2) 8_756 7_576 ?
C19 P1 C19 111.66(12) 2_665 7_576 ?
C2 N1 C9 108.6(3) . . ?
C2 N1 Fe1 125.3(2) . . ?
C9 N1 Fe1 125.4(2) . . ?
C11 N2 C18 108.8(3) . . ?
C11 N2 Fe1 125.2(2) . . ?
C18 N2 Fe1 125.8(2) . . ?
C18 C1 C2 127.4(4) 5_665 . ?
C18 C1 H1 116.3 5_665 . ?
C2 C1 H1 116.3 . . ?
N1 C2 C1 126.0(3) . . ?
N1 C2 C3 109.0(3) . . ?
C1 C2 C3 124.9(3) . . ?
C4 C3 C8 121.0(3) . . ?
C4 C3 C2 132.0(4) . . ?
C8 C3 C2 106.9(3) . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 H2 121.1 . . ?
C3 C4 H2 121.1 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H3 119.4 . . ?
C6 C5 H3 119.4 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H4 119.4 . . ?
C5 C6 H4 119.4 . . ?
C6 C7 C8 117.6(4) . . ?
C6 C7 H5 121.2 . . ?
C8 C7 H5 121.2 . . ?
C7 C8 C3 121.1(3) . . ?
C7 C8 C9 132.7(3) . . ?
C3 C8 C9 106.1(3) . . ?
N1 C9 C10 125.6(3) . . ?
N1 C9 C8 109.3(3) . . ?
C10 C9 C8 125.0(3) . . ?
C11 C10 C9 127.2(3) . . ?
C11 C10 H6 116.4 . . ?
C9 C10 H6 116.4 . . ?
N2 C11 C10 126.0(3) . . ?
N2 C11 C12 109.1(3) . . ?
C10 C11 C12 124.9(3) . . ?
C13 C12 C17 121.1(3) . . ?
C13 C12 C11 132.6(3) . . ?
C17 C12 C11 106.3(3) . . ?
C14 C13 C12 117.7(4) . . ?
C14 C13 H7 121.2 . . ?
C12 C13 H7 121.2 . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H8 119.1 . . ?
C15 C14 H8 119.1 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H9 119.9 . . ?
C14 C15 H9 119.9 . . ?
C15 C16 C17 118.8(4) . . ?
C15 C16 H10 120.6 . . ?
C17 C16 H10 120.6 . . ?
C16 C17 C12 120.4(3) . . ?
C16 C17 C18 132.8(4) . . ?
C12 C17 C18 106.7(3) . . ?
N2 C18 C1 125.4(3) . 5_665 ?
N2 C18 C17 109.0(3) . . ?
C1 C18 C17 125.5(3) 5_665 . ?
C20 C19 C24 119.7(3) . . ?
C20 C19 P1 121.5(3) . . ?
C24 C19 P1 118.5(3) . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 H11 120.3 . . ?
C21 C20 H11 120.3 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H12 119.8 . . ?
C20 C21 H12 119.8 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H13 119.7 . . ?
C23 C22 H13 119.7 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H14 120.0 . . ?
C24 C23 H14 120.0 . . ?
C23 C24 C19 119.8(4) . . ?
C23 C24 H15 120.1 . . ?
C19 C24 H15 120.1 . . ?

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
C9 N1 C2 C1 176.9(4) . . . . ?
Fe1 N1 C2 C1 6.1(5) . . . . ?
C9 N1 C2 C3 -0.7(4) . . . . ?
Fe1 N1 C2 C3 -171.5(2) . . . . ?
C18 C1 C2 N1 -2.4(6) 5_665 . . . ?
C18 C1 C2 C3 174.8(4) 5_665 . . . ?
N1 C2 C3 C4 177.3(4) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
N1 C2 C3 C8 -0.1(4) . . . . ?
C1 C2 C3 C8 -177.7(3) . . . . ?
C8 C3 C4 C5 0.5(6) . . . . ?
C2 C3 C4 C5 -176.6(4) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C6 C7 C8 C3 -1.7(5) . . . . ?
C6 C7 C8 C9 175.9(4) . . . . ?
C4 C3 C8 C7 1.2(5) . . . . ?
C2 C3 C8 C7 178.9(3) . . . . ?
C4 C3 C8 C9 -177.0(3) . . . . ?
C2 C3 C8 C9 0.7(4) . . . . ?
C2 N1 C9 C10 -176.3(3) . . . . ?
Fe1 N1 C9 C10 -5.6(5) . . . . ?
C2 N1 C9 C8 1.2(4) . . . . ?
Fe1 N1 C9 C8 171.9(2) . . . . ?
C7 C8 C9 N1 -179.0(4) . . . . ?
C3 C8 C9 N1 -1.2(4) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
C3 C8 C9 C10 176.3(3) . . . . ?
N1 C9 C10 C11 2.0(6) . . . . ?
C8 C9 C10 C11 -175.2(3) . . . . ?
C18 N2 C11 C10 -180.0(3) . . . . ?
Fe1 N2 C11 C10 4.6(5) . . . . ?
C18 N2 C11 C12 -0.4(4) . . . . ?
Fe1 N2 C11 C12 -175.9(2) . . . . ?
C9 C10 C11 N2 -1.4(6) . . . . ?
C9 C10 C11 C12 179.1(4) . . . . ?
N2 C11 C12 C13 -179.5(4) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
N2 C11 C12 C17 0.2(4) . . . . ?
C10 C11 C12 C17 179.8(3) . . . . ?
C17 C12 C13 C14 -0.9(6) . . . . ?
C11 C12 C13 C14 178.8(4) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 C12 0.5(6) . . . . ?
C15 C16 C17 C18 -178.8(4) . . . . ?
C13 C12 C17 C16 0.4(6) . . . . ?
C11 C12 C17 C16 -179.4(3) . . . . ?
C13 C12 C17 C18 179.8(3) . . . . ?
C11 C12 C17 C18 0.0(4) . . . . ?
C11 N2 C18 C1 -178.0(3) . . . 5_665 ?
Fe1 N2 C18 C1 -2.5(5) . . . 5_665 ?
C11 N2 C18 C17 0.4(4) . . . . ?
Fe1 N2 C18 C17 175.8(2) . . . . ?
C16 C17 C18 N2 179.1(4) . . . . ?
C12 C17 C18 N2 -0.3(4) . . . . ?
C16 C17 C18 C1 -2.5(7) . . . 5_665 ?
C12 C17 C18 C1 178.1(3) . . . 5_665 ?
C19 P1 C19 C20 -4.1(3) 8_756 . . . ?
C19 P1 C19 C20 117.2(3) 2_665 . . . ?
C19 P1 C19 C20 -121.6(4) 7_576 . . . ?
C19 P1 C19 C24 -177.4(3) 8_756 . . . ?
C19 P1 C19 C24 -56.1(3) 2_665 . . . ?
C19 P1 C19 C24 65.2(2) 7_576 . . . ?
C24 C19 C20 C21 -1.6(6) . . . . ?
P1 C19 C20 C21 -174.8(3) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C21 C22 C23 C24 -0.9(6) . . . . ?
C22 C23 C24 C19 -0.3(6) . . . . ?
C20 C19 C24 C23 1.5(6) . . . . ?
P1 C19 C24 C23 174.9(3) . . . . ?

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_TPPFetbpBrRT
_database_code_depnum_ccdc_archive 'CCDC 1570226'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H20 Br2 Fe N4), C24 H20 P'
_chemical_formula_sum            'C96 H60 Br4 Fe2 N8 P'
_chemical_formula_weight         1787.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

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

_cell_length_a                   21.6580(6)
_cell_length_b                   21.6580(6)
_cell_length_c                   7.6476(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3587.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    26892
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      68.24

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             1798
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    6.531
_shelx_estimated_absorpt_T_min   0.355
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            39876
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.082
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3241
_reflns_number_gt                2679
_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       'RAPID AUTO (Rigaku, 2015)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2015)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2015)'
_computing_structure_solution    'SIR-2004 (Burla, 2004)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²+2.8702P] 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         3241
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.000000 0.0458(2) Uani 1 2 d S . P . .
Br1 Br 0.59753(2) 0.55828(2) 0.10448(6) 0.05750(18) Uani 1 1 d . . . . .
P1 P 0.750000 0.750000 0.250000 0.0445(4) Uani 1 4 d S T P . .
N1 N 0.51167(13) 0.42787(13) 0.1736(4) 0.0441(7) Uani 1 1 d . . . . .
N2 N 0.44411(13) 0.54485(13) 0.1797(4) 0.0432(6) Uani 1 1 d . . . . .
C1 C 0.57638(17) 0.36189(17) -0.0107(5) 0.0485(9) Uani 1 1 d . . . . .
H1 H 0.596499 0.323981 -0.014236 0.058 Uiso 1 1 calc R U . . .
C2 C 0.54319(17) 0.37397(16) 0.1387(5) 0.0449(8) Uani 1 1 d . . . . .
C3 C 0.53396(16) 0.33144(16) 0.2835(5) 0.0455(8) Uani 1 1 d . . . . .
C4 C 0.55348(18) 0.27082(17) 0.3100(5) 0.0527(9) Uani 1 1 d . . . . .
H2 H 0.578866 0.250963 0.229669 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5338(2) 0.24141(18) 0.4596(5) 0.0578(10) Uani 1 1 d . . . . .
H3 H 0.545332 0.200655 0.479456 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4970(2) 0.27153(19) 0.5815(5) 0.0578(10) Uani 1 1 d . . . . .
H4 H 0.485125 0.250792 0.682549 0.069 Uiso 1 1 calc R U . . .
C7 C 0.47764(18) 0.33120(18) 0.5560(5) 0.0526(9) Uani 1 1 d . . . . .
H5 H 0.452971 0.351109 0.638002 0.063 Uiso 1 1 calc R U . . .
C8 C 0.49614(16) 0.36091(16) 0.4037(5) 0.0444(8) Uani 1 1 d . . . . .
C9 C 0.48223(16) 0.42147(16) 0.3306(5) 0.0435(8) Uani 1 1 d . . . . .
C10 C 0.44316(17) 0.46472(17) 0.4052(5) 0.0459(8) Uani 1 1 d . . . . .
H6 H 0.427039 0.454780 0.514367 0.055 Uiso 1 1 calc R U . . .
C11 C 0.42538(16) 0.52092(16) 0.3362(5) 0.0437(8) Uani 1 1 d . . . . .
C12 C 0.38287(16) 0.56444(17) 0.4195(5) 0.0442(8) Uani 1 1 d . . . . .
C13 C 0.35134(17) 0.56250(19) 0.5776(5) 0.0530(9) Uani 1 1 d . . . . .
H7 H 0.354166 0.528648 0.651955 0.064 Uiso 1 1 calc R U . . .
C14 C 0.31521(19) 0.6138(2) 0.6195(6) 0.0603(11) Uani 1 1 d . . . . .
H8 H 0.294115 0.614436 0.725366 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3099(2) 0.6640(2) 0.5069(6) 0.0614(11) Uani 1 1 d . . . . .
H9 H 0.285399 0.697372 0.538581 0.074 Uiso 1 1 calc R U . . .
C16 C 0.34052(18) 0.66477(18) 0.3496(6) 0.0558(10) Uani 1 1 d . . . . .
H10 H 0.336372 0.697960 0.273358 0.067 Uiso 1 1 calc R U . . .
C17 C 0.37802(16) 0.61446(16) 0.3070(5) 0.0457(8) Uani 1 1 d . . . . .
C18 C 0.41641(16) 0.60100(16) 0.1562(5) 0.0445(8) Uani 1 1 d . . . . .
C19 C 0.68638(17) 0.76640(17) 0.1078(5) 0.0482(8) Uani 1 1 d . . . . .
C20 C 0.6927(2) 0.8122(2) -0.0165(6) 0.0609(10) Uani 1 1 d . . . . .
H11 H 0.728516 0.835909 -0.019845 0.073 Uiso 1 1 calc R U . . .
C21 C 0.6463(2) 0.8228(2) -0.1354(6) 0.0718(13) Uani 1 1 d . . . . .
H12 H 0.650519 0.854150 -0.217676 0.086 Uiso 1 1 calc R U . . .
C22 C 0.5940(2) 0.7876(2) -0.1332(6) 0.0730(13) Uani 1 1 d . . . . .
H13 H 0.562546 0.795364 -0.212859 0.088 Uiso 1 1 calc R U . . .
C23 C 0.5880(2) 0.7416(3) -0.0161(7) 0.0788(15) Uani 1 1 d . . . . .
H14 H 0.552530 0.717364 -0.016803 0.095 Uiso 1 1 calc R U . . .
C24 C 0.63399(19) 0.7299(2) 0.1057(6) 0.0631(11) Uani 1 1 d . . . . .
H15 H 0.629646 0.697695 0.185300 0.076 Uiso 1 1 calc R U . . .


_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 N1 2.066(3) . ?
Fe1 N1 2.066(3) 5_665 ?
Fe1 N2 2.073(3) . ?
Fe1 N2 2.073(3) 5_665 ?
Fe1 Br1 2.5873(4) . ?
Fe1 Br1 2.5873(4) 5_665 ?
P1 C19 1.791(4) . ?
P1 C19 1.791(4) 7_576 ?
P1 C19 1.791(4) 8_756 ?
P1 C19 1.791(4) 2_665 ?
N1 C9 1.367(4) . ?
N1 C2 1.378(4) . ?
N2 C11 1.366(4) . ?
N2 C18 1.368(4) . ?
C1 C2 1.375(5) . ?
C1 C18 1.382(5) 5_665 ?
C1 H1 0.9300 . ?
C2 C3 1.454(5) . ?
C3 C8 1.387(5) . ?
C3 C4 1.394(5) . ?
C4 C5 1.377(5) . ?
C4 H2 0.9300 . ?
C5 C6 1.389(6) . ?
C5 H3 0.9300 . ?
C6 C7 1.372(5) . ?
C6 H4 0.9300 . ?
C7 C8 1.389(5) . ?
C7 H5 0.9300 . ?
C8 C9 1.457(5) . ?
C9 C10 1.385(5) . ?
C10 C11 1.382(5) . ?
C10 H6 0.9300 . ?
C11 C12 1.464(5) . ?
C12 C17 1.388(5) . ?
C12 C13 1.389(5) . ?
C13 C14 1.396(6) . ?
C13 H7 0.9300 . ?
C14 C15 1.391(6) . ?
C14 H8 0.9300 . ?
C15 C16 1.373(5) . ?
C15 H9 0.9300 . ?
C16 C17 1.398(5) . ?
C16 H10 0.9300 . ?
C17 C18 1.451(5) . ?
C19 C20 1.381(6) . ?
C19 C24 1.383(6) . ?
C20 C21 1.375(6) . ?
C20 H11 0.9300 . ?
C21 C22 1.365(7) . ?
C21 H12 0.9300 . ?
C22 C23 1.346(7) . ?
C22 H13 0.9300 . ?
C23 C24 1.387(6) . ?
C23 H14 0.9300 . ?
C24 H15 0.9300 . ?

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 Fe1 N1 180.0 . 5_665 ?
N1 Fe1 N2 89.99(12) . . ?
N1 Fe1 N2 90.01(12) 5_665 . ?
N1 Fe1 N2 90.01(12) . 5_665 ?
N1 Fe1 N2 89.99(12) 5_665 5_665 ?
N2 Fe1 N2 180.0 . 5_665 ?
N1 Fe1 Br1 94.05(8) . . ?
N1 Fe1 Br1 85.95(8) 5_665 . ?
N2 Fe1 Br1 92.49(8) . . ?
N2 Fe1 Br1 87.51(8) 5_665 . ?
N1 Fe1 Br1 85.95(8) . 5_665 ?
N1 Fe1 Br1 94.05(8) 5_665 5_665 ?
N2 Fe1 Br1 87.51(8) . 5_665 ?
N2 Fe1 Br1 92.49(8) 5_665 5_665 ?
Br1 Fe1 Br1 180.0 . 5_665 ?
C19 P1 C19 111.64(13) . 7_576 ?
C19 P1 C19 111.64(13) . 8_756 ?
C19 P1 C19 105.2(2) 7_576 8_756 ?
C19 P1 C19 105.2(2) . 2_665 ?
C19 P1 C19 111.64(13) 7_576 2_665 ?
C19 P1 C19 111.64(13) 8_756 2_665 ?
C9 N1 C2 108.4(3) . . ?
C9 N1 Fe1 125.8(2) . . ?
C2 N1 Fe1 125.2(2) . . ?
C11 N2 C18 108.8(3) . . ?
C11 N2 Fe1 125.2(2) . . ?
C18 N2 Fe1 125.9(2) . . ?
C2 C1 C18 128.2(3) . 5_665 ?
C2 C1 H1 115.9 . . ?
C18 C1 H1 115.9 5_665 . ?
C1 C2 N1 125.5(3) . . ?
C1 C2 C3 125.7(3) . . ?
N1 C2 C3 108.7(3) . . ?
C8 C3 C4 121.0(3) . . ?
C8 C3 C2 107.1(3) . . ?
C4 C3 C2 131.7(3) . . ?
C5 C4 C3 117.6(4) . . ?
C5 C4 H2 121.2 . . ?
C3 C4 H2 121.2 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H3 119.4 . . ?
C6 C5 H3 119.4 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H4 119.3 . . ?
C5 C6 H4 119.3 . . ?
C6 C7 C8 117.9(4) . . ?
C6 C7 H5 121.1 . . ?
C8 C7 H5 121.1 . . ?
C3 C8 C7 120.8(3) . . ?
C3 C8 C9 106.4(3) . . ?
C7 C8 C9 132.8(3) . . ?
N1 C9 C10 125.3(3) . . ?
N1 C9 C8 109.4(3) . . ?
C10 C9 C8 125.2(3) . . ?
C11 C10 C9 127.5(3) . . ?
C11 C10 H6 116.3 . . ?
C9 C10 H6 116.3 . . ?
N2 C11 C10 125.9(3) . . ?
N2 C11 C12 108.9(3) . . ?
C10 C11 C12 125.2(3) . . ?
C17 C12 C13 121.7(3) . . ?
C17 C12 C11 106.3(3) . . ?
C13 C12 C11 132.0(3) . . ?
C12 C13 C14 116.8(4) . . ?
C12 C13 H7 121.6 . . ?
C14 C13 H7 121.6 . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H8 119.1 . . ?
C13 C14 H8 119.1 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H9 119.6 . . ?
C14 C15 H9 119.6 . . ?
C15 C16 C17 118.3(4) . . ?
C15 C16 H10 120.8 . . ?
C17 C16 H10 120.8 . . ?
C12 C17 C16 120.5(3) . . ?
C12 C17 C18 107.0(3) . . ?
C16 C17 C18 132.5(3) . . ?
N2 C18 C1 125.0(3) . 5_665 ?
N2 C18 C17 109.0(3) . . ?
C1 C18 C17 126.0(3) 5_665 . ?
C20 C19 C24 119.0(4) . . ?
C20 C19 P1 118.9(3) . . ?
C24 C19 P1 121.6(3) . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H11 119.9 . . ?
C19 C20 H11 119.9 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H12 119.8 . . ?
C20 C21 H12 119.8 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H13 119.9 . . ?
C21 C22 H13 119.9 . . ?
C22 C23 C24 120.8(5) . . ?
C22 C23 H14 119.6 . . ?
C24 C23 H14 119.6 . . ?
C19 C24 C23 119.5(4) . . ?
C19 C24 H15 120.3 . . ?
C23 C24 H15 120.3 . . ?

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
C18 C1 C2 N1 -2.2(6) 5_665 . . . ?
C18 C1 C2 C3 175.8(4) 5_665 . . . ?
C9 N1 C2 C1 177.3(4) . . . . ?
Fe1 N1 C2 C1 6.1(5) . . . . ?
C9 N1 C2 C3 -1.0(4) . . . . ?
Fe1 N1 C2 C3 -172.2(2) . . . . ?
C1 C2 C3 C8 -177.9(4) . . . . ?
N1 C2 C3 C8 0.4(4) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
N1 C2 C3 C4 177.2(4) . . . . ?
C8 C3 C4 C5 0.1(6) . . . . ?
C2 C3 C4 C5 -176.3(4) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C4 C5 C6 C7 1.4(7) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C4 C3 C8 C7 1.3(6) . . . . ?
C2 C3 C8 C7 178.5(3) . . . . ?
C4 C3 C8 C9 -176.9(3) . . . . ?
C2 C3 C8 C9 0.3(4) . . . . ?
C6 C7 C8 C3 -1.3(6) . . . . ?
C6 C7 C8 C9 176.4(4) . . . . ?
C2 N1 C9 C10 -176.3(4) . . . . ?
Fe1 N1 C9 C10 -5.2(5) . . . . ?
C2 N1 C9 C8 1.2(4) . . . . ?
Fe1 N1 C9 C8 172.3(2) . . . . ?
C3 C8 C9 N1 -0.9(4) . . . . ?
C7 C8 C9 N1 -178.8(4) . . . . ?
C3 C8 C9 C10 176.6(4) . . . . ?
C7 C8 C9 C10 -1.3(7) . . . . ?
N1 C9 C10 C11 1.6(6) . . . . ?
C8 C9 C10 C11 -175.5(4) . . . . ?
C18 N2 C11 C10 179.6(4) . . . . ?
Fe1 N2 C11 C10 3.9(5) . . . . ?
C18 N2 C11 C12 -0.1(4) . . . . ?
Fe1 N2 C11 C12 -175.8(2) . . . . ?
C9 C10 C11 N2 -0.9(6) . . . . ?
C9 C10 C11 C12 178.7(4) . . . . ?
N2 C11 C12 C17 -0.5(4) . . . . ?
C10 C11 C12 C17 179.8(3) . . . . ?
N2 C11 C12 C13 -179.8(4) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C17 C12 C13 C14 -1.0(6) . . . . ?
C11 C12 C13 C14 178.2(4) . . . . ?
C12 C13 C14 C15 1.3(6) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C17 -1.2(6) . . . . ?
C13 C12 C17 C16 -0.4(6) . . . . ?
C11 C12 C17 C16 -179.8(3) . . . . ?
C13 C12 C17 C18 -179.8(3) . . . . ?
C11 C12 C17 C18 0.8(4) . . . . ?
C15 C16 C17 C12 1.5(6) . . . . ?
C15 C16 C17 C18 -179.2(4) . . . . ?
C11 N2 C18 C1 -178.7(3) . . . 5_665 ?
Fe1 N2 C18 C1 -3.0(5) . . . 5_665 ?
C11 N2 C18 C17 0.6(4) . . . . ?
Fe1 N2 C18 C17 176.3(2) . . . . ?
C12 C17 C18 N2 -0.9(4) . . . . ?
C16 C17 C18 N2 179.8(4) . . . . ?
C12 C17 C18 C1 178.4(4) . . . 5_665 ?
C16 C17 C18 C1 -1.0(7) . . . 5_665 ?
C19 P1 C19 C20 65.9(3) 7_576 . . . ?
C19 P1 C19 C20 -176.7(3) 8_756 . . . ?
C19 P1 C19 C20 -55.4(3) 2_665 . . . ?
C19 P1 C19 C24 -121.7(4) 7_576 . . . ?
C19 P1 C19 C24 -4.3(3) 8_756 . . . ?
C19 P1 C19 C24 117.0(4) 2_665 . . . ?
C24 C19 C20 C21 2.8(6) . . . . ?
P1 C19 C20 C21 175.4(3) . . . . ?
C19 C20 C21 C22 -1.0(7) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C21 C22 C23 C24 1.1(8) . . . . ?
C20 C19 C24 C23 -2.6(6) . . . . ?
P1 C19 C24 C23 -175.0(4) . . . . ?
C22 C23 C24 C19 0.7(8) . . . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.075

