# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_TPPFePc2
_database_code_depnum_ccdc_archive 'CCDC 1558690'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C33 H16 Br Fe N9), C24 H20 P'
_chemical_formula_sum            'C90 H52 Br2 Fe2 N18 P'
_chemical_formula_weight         1687.99

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
loop_
_symmetry_equiv_pos_as_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                   21.595(4)
_cell_length_b                   21.595(4)
_cell_length_c                   7.5707(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3530.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_measurement_reflns_used    9246
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.48
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1710
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4929
_exptl_absorpt_correction_T_max  0.7393
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            19244
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         27.09
_reflns_number_total             3902
_reflns_number_gt                3428
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0762P)²+6.2356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3902
_refine_ls_number_parameters     270
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1489
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.09419(4) 0.94436(3) 0.09260(10) 0.02345(18) Uani 0.50 1 d P A 1
N5 N -0.1144(3) 0.9332(3) 0.1169(9) 0.0230(18) Uani 0.50 1 d PDU A 2
C23 C -0.0724(3) 0.9575(3) 0.0761(11) 0.0272(19) Uani 0.50 1 d PDU A 2
C1 C 0.01772(14) 1.07412(15) 0.3244(4) 0.0295(6) Uani 1 1 d . . .
C2 C 0.07073(14) 0.98136(15) 0.3296(4) 0.0293(6) Uani 1 1 d . . .
C3 C 0.11404(15) 0.93828(15) 0.4128(4) 0.0307(7) Uani 1 1 d . . .
C4 C 0.14655(17) 0.94101(18) 0.5712(5) 0.0377(8) Uani 1 1 d . . .
H4 H 0.1438 0.9752 0.6455 0.045 Uiso 1 1 calc R . .
C5 C 0.18302(18) 0.89084(19) 0.6133(5) 0.0431(9) Uani 1 1 d . . .
H5 H 0.2046 0.8908 0.7195 0.052 Uiso 1 1 calc R . .
C6 C 0.18839(18) 0.83985(18) 0.5000(5) 0.0409(8) Uani 1 1 d . . .
H6 H 0.2136 0.8068 0.5319 0.049 Uiso 1 1 calc R . .
C7 C 0.15667(16) 0.83802(16) 0.3410(5) 0.0353(7) Uani 1 1 d . . .
H7 H 0.1602 0.8043 0.2652 0.042 Uiso 1 1 calc R . .
C8 C 0.11968(14) 0.88802(14) 0.2990(4) 0.0295(6) Uani 1 1 d . . .
C9 C 0.08032(15) 0.90159(14) 0.1469(4) 0.0297(7) Uani 1 1 d . . .
C10 C 0.04364(15) 0.87853(15) -0.1319(4) 0.0298(7) Uani 1 1 d . . .
C11 C 0.03437(15) 0.83519(15) -0.2775(4) 0.0308(7) Uani 1 1 d . . .
C12 C 0.05447(16) 0.77532(16) -0.3054(5) 0.0357(7) Uani 1 1 d . . .
H12 H 0.0805 0.7557 -0.2251 0.043 Uiso 1 1 calc R . .
C13 C 0.03466(18) 0.74557(16) -0.4565(5) 0.0407(8) Uani 1 1 d . . .
H13 H 0.0469 0.7049 -0.4775 0.049 Uiso 1 1 calc R . .
C14 C -0.00354(19) 0.77546(18) -0.5785(5) 0.0419(9) Uani 1 1 d . . .
H14 H -0.0161 0.7543 -0.6794 0.050 Uiso 1 1 calc R . .
C15 C -0.02315(17) 0.83592(16) -0.5527(5) 0.0362(7) Uani 1 1 d . . .
H15 H -0.0482 0.8560 -0.6346 0.043 Uiso 1 1 calc R . .
C16 C -0.00369(15) 0.86524(15) -0.3987(4) 0.0308(7) Uani 1 1 d . . .
C17 C 0.81395(16) 0.73434(17) 0.1065(5) 0.0370(8) Uani 1 1 d . . .
C18 C 0.8074(2) 0.68670(19) -0.0177(6) 0.0477(9) Uani 1 1 d . . .
H18 H 0.7716 0.6628 -0.0195 0.057 Uiso 1 1 calc R . .
C19 C 0.8548(2) 0.6753(2) -0.1387(7) 0.0603(12) Uani 1 1 d . . .
H19 H 0.8509 0.6434 -0.2205 0.072 Uiso 1 1 calc R . .
C20 C 0.9071(2) 0.7111(3) -0.1365(6) 0.0620(12) Uani 1 1 d . . .
H20 H 0.9384 0.7038 -0.2183 0.074 Uiso 1 1 calc R . .
C21 C 0.9139(2) 0.7577(3) -0.0153(7) 0.0646(14) Uani 1 1 d . . .
H21 H 0.9501 0.7810 -0.0139 0.078 Uiso 1 1 calc R . .
C22 C 0.86705(19) 0.7706(2) 0.1060(6) 0.0505(10) Uani 1 1 d . . .
H22 H 0.8713 0.8032 0.1856 0.061 Uiso 1 1 calc R . .
Fe1 Fe 0.0000 1.0000 0.0000 0.02689(19) Uani 1 2 d SD . .
N1 N 0.05584(13) 1.03480(13) 0.4028(4) 0.0332(6) Uani 1 1 d . . .
N2 N 0.05158(12) 0.95738(12) 0.1712(4) 0.0293(6) Uani 1 1 d . A .
N3 N 0.07629(13) 0.86394(13) 0.0096(4) 0.0324(6) Uani 1 1 d . . .
N4 N 0.01211(12) 0.93231(12) -0.1650(4) 0.0291(6) Uani 1 1 d . . .
P3 P 0.7500 0.7500 0.2500 0.0325(4) Uani 1 4 d S . .


_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
Br1 Fe1 2.4643(11) . ?
N5 C23 1.093(3) . ?
C23 Fe1 1.902(6) . ?
C1 N1 1.323(4) . ?
C1 N4 1.375(4) 5_575 ?
C1 C16 1.457(4) 5_575 ?
C2 N1 1.320(4) . ?
C2 N2 1.370(4) . ?
C2 C3 1.462(4) . ?
C3 C4 1.391(5) . ?
C3 C8 1.391(5) . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.461(4) . ?
C9 N3 1.323(4) . ?
C9 N2 1.368(4) . ?
C10 N3 1.321(4) . ?
C10 N4 1.369(4) . ?
C10 C11 1.459(4) . ?
C11 C12 1.380(5) . ?
C11 C16 1.392(5) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(5) . ?
C15 H15 0.9300 . ?
C16 C1 1.457(4) 5_575 ?
C17 C22 1.389(5) . ?
C17 C18 1.401(5) . ?
C17 P3 1.789(4) . ?
C18 C19 1.395(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.394(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
Fe1 C23 1.902(6) 5_575 ?
Fe1 N4 1.940(3) . ?
Fe1 N4 1.940(3) 5_575 ?
Fe1 N2 1.941(3) 5_575 ?
Fe1 N2 1.941(3) . ?
Fe1 Br1 2.4643(11) 5_575 ?
N4 C1 1.375(4) 5_575 ?
P3 C17 1.789(4) 8_756 ?
P3 C17 1.789(4) 2_665 ?
P3 C17 1.789(4) 7_576 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 C23 Fe1 178.7(9) . . ?
N1 C1 N4 128.3(3) . 5_575 ?
N1 C1 C16 122.2(3) . 5_575 ?
N4 C1 C16 109.4(3) 5_575 5_575 ?
N1 C2 N2 128.6(3) . . ?
N1 C2 C3 122.1(3) . . ?
N2 C2 C3 109.2(3) . . ?
C4 C3 C8 121.5(3) . . ?
C4 C3 C2 131.9(3) . . ?
C8 C3 C2 106.6(3) . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 117.6(3) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C7 C8 C3 121.2(3) . . ?
C7 C8 C9 132.5(3) . . ?
C3 C8 C9 106.3(3) . . ?
N3 C9 N2 128.1(3) . . ?
N3 C9 C8 122.3(3) . . ?
N2 C9 C8 109.6(3) . . ?
N3 C10 N4 128.0(3) . . ?
N3 C10 C11 122.2(3) . . ?
N4 C10 C11 109.7(3) . . ?
C12 C11 C16 121.4(3) . . ?
C12 C11 C10 132.3(3) . . ?
C16 C11 C10 106.2(3) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 117.0(3) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 H15 121.5 . . ?
C11 C16 C15 121.2(3) . . ?
C11 C16 C1 106.7(3) . 5_575 ?
C15 C16 C1 132.0(3) . 5_575 ?
C22 C17 C18 119.7(4) . . ?
C22 C17 P3 122.2(3) . . ?
C18 C17 P3 117.9(3) . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 119.2(4) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C23 Fe1 C23 179.999(1) . 5_575 ?
C23 Fe1 N4 86.7(3) . . ?
C23 Fe1 N4 93.3(3) 5_575 . ?
C23 Fe1 N4 93.3(3) . 5_575 ?
C23 Fe1 N4 86.7(3) 5_575 5_575 ?
N4 Fe1 N4 180.0 . 5_575 ?
C23 Fe1 N2 87.7(3) . 5_575 ?
C23 Fe1 N2 92.3(3) 5_575 5_575 ?
N4 Fe1 N2 90.27(11) . 5_575 ?
N4 Fe1 N2 89.73(11) 5_575 5_575 ?
C23 Fe1 N2 92.3(3) . . ?
C23 Fe1 N2 87.7(3) 5_575 . ?
N4 Fe1 N2 89.73(11) . . ?
N4 Fe1 N2 90.27(11) 5_575 . ?
N2 Fe1 N2 179.998(1) 5_575 . ?
C23 Fe1 Br1 178.9(3) . 5_575 ?
C23 Fe1 Br1 1.1(3) 5_575 5_575 ?
N4 Fe1 Br1 94.19(8) . 5_575 ?
N4 Fe1 Br1 85.81(8) 5_575 5_575 ?
N2 Fe1 Br1 93.01(8) 5_575 5_575 ?
N2 Fe1 Br1 86.99(8) . 5_575 ?
C23 Fe1 Br1 1.1(3) . . ?
C23 Fe1 Br1 178.9(3) 5_575 . ?
N4 Fe1 Br1 85.82(8) . . ?
N4 Fe1 Br1 94.19(8) 5_575 . ?
N2 Fe1 Br1 86.99(8) 5_575 . ?
N2 Fe1 Br1 93.01(8) . . ?
Br1 Fe1 Br1 179.998(1) 5_575 . ?
C2 N1 C1 121.7(3) . . ?
C9 N2 C2 108.3(3) . . ?
C9 N2 Fe1 126.0(2) . . ?
C2 N2 Fe1 125.3(2) . . ?
C10 N3 C9 121.8(3) . . ?
C10 N4 C1 107.9(3) . 5_575 ?
C10 N4 Fe1 126.0(2) . . ?
C1 N4 Fe1 125.3(2) 5_575 . ?
C17 P3 C17 111.62(12) 8_756 2_665 ?
C17 P3 C17 105.2(2) 8_756 7_576 ?
C17 P3 C17 111.62(13) 2_665 7_576 ?
C17 P3 C17 111.62(13) 8_756 . ?
C17 P3 C17 105.2(2) 2_665 . ?
C17 P3 C17 111.62(12) 7_576 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.09
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_TPPFePcCNCl
_database_code_depnum_ccdc_archive 'CCDC 1558688'
_audit_update_record             
;
2017-06-27 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H52 Cl2 Fe2 N18 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1599.06

_chemical_melting_point          ?

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
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                   21.616(3)
_cell_length_b                   21.616(3)
_cell_length_c                   7.5069(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3507.6(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6354
_cell_measurement_theta_min      2.6651
_cell_measurement_theta_max      27.4506
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.153
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1638

_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi an_diffrn_radiation_type'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            16188
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -16
_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

_refine_special_details          
;
;

_reflns_number_total             3094
_reflns_number_gt                2691
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0979
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_number_reflns         3094
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+1.3919P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.5874(2) 0.5515(2) -0.0926(5) 0.0305(7) Uani d . P . 0.5 . .
N N5 0.6109(4) 0.5642(4) -0.1166(14) 0.061(2) Uani d . P . 0.5 . .
C C23 0.5762(11) 0.5415(11) -0.100(3) 0.051(7) Uani d . P . 0.5 . .
Fe Fe1 0.5 0.5 0 0.02610(14) Uani d . P S 1 . .
P P1 0.75 0.75 0.75 0.0327(2) Uani d T P S 1 . .
N N1 0.44770(7) 0.54242(7) -0.1711(2) 0.0287(3) Uani d . . . 1 . .
N N2 0.42314(7) 0.63576(7) -0.0068(2) 0.0309(4) Uani d . . . 1 . .
N N3 0.48861(7) 0.56767(7) 0.1672(2) 0.0283(3) Uani d . . . 1 . .
N N4 0.55665(7) 0.53467(7) 0.4053(2) 0.0307(4) Uani d . . . 1 . .
C C1 0.41879(8) 0.59800(8) -0.1459(2) 0.0278(4) Uani d . . . 1 . .
C C2 0.45655(8) 0.62126(8) 0.1355(2) 0.0279(4) Uani d . . . 1 . .
C C3 0.46555(8) 0.66396(8) 0.2832(2) 0.0291(4) Uani d . . . 1 . .
C C4 0.44542(9) 0.72387(9) 0.3119(3) 0.0340(4) Uani d . . . 1 . .
H H4 0.4192 0.7436 0.2316 0.041 Uiso calc U . R 1 . .
C C5 0.46587(10) 0.75342(9) 0.4654(3) 0.0385(5) Uani d . . . 1 . .
H H5 0.4538 0.794 0.4873 0.046 Uiso calc U . R 1 . .
C C6 0.50396(10) 0.72349(10) 0.5866(3) 0.0394(5) Uani d . . . 1 . .
H H6 0.5165 0.7443 0.6888 0.047 Uiso calc U . R 1 . .
C C7 0.52374(9) 0.66329(9) 0.5588(3) 0.0342(4) Uani d . . . 1 . .
H H7 0.549 0.6432 0.6407 0.041 Uiso calc U . R 1 . .
C C8 0.50435(8) 0.63446(8) 0.4045(2) 0.0285(4) Uani d . . . 1 . .
C C9 0.51827(8) 0.57395(8) 0.3279(2) 0.0284(4) Uani d . . . 1 . .
C C10 0.57185(8) 0.48126(8) 0.3311(2) 0.0279(4) Uani d . . . 1 . .
C C11 0.61544(8) 0.43858(8) 0.4144(3) 0.0290(4) Uani d . . . 1 . .
C C12 0.64743(9) 0.44092(10) 0.5738(3) 0.0358(5) Uani d . . . 1 . .
H H12 0.6441 0.4746 0.6502 0.043 Uiso calc U . R 1 . .
C C13 0.68466(10) 0.39086(10) 0.6145(3) 0.0398(5) Uani d . . . 1 . .
H H13 0.7067 0.3909 0.7209 0.048 Uiso calc U . R 1 . .
C C14 0.68989(10) 0.34035(10) 0.4997(3) 0.0396(5) Uani d . . . 1 . .
H H14 0.7151 0.3073 0.5314 0.048 Uiso calc U . R 1 . .
C C15 0.65821(9) 0.33855(9) 0.3392(3) 0.0339(4) Uani d . . . 1 . .
H H15 0.6621 0.3051 0.2619 0.041 Uiso calc U . R 1 . .
C C16 0.62068(8) 0.38823(8) 0.2985(2) 0.0278(4) Uani d . . . 1 . .
C C17 0.73758(9) 0.68534(9) 0.6057(3) 0.0361(4) Uani d . . . 1 . .
C C18 0.77820(12) 0.63589(10) 0.6000(3) 0.0511(6) Uani d . . . 1 . .
H H18 0.812 0.6344 0.6764 0.061 Uiso calc U . R 1 . .
C C19 0.76783(16) 0.58858(13) 0.4787(4) 0.0695(8) Uani d . . . 1 . .
H H19 0.7946 0.555 0.4747 0.083 Uiso calc U . R 1 . .
C C20 0.71797(15) 0.59105(12) 0.3638(4) 0.0674(8) Uani d . . . 1 . .
H H20 0.7111 0.5586 0.2849 0.081 Uiso calc U . R 1 . .
C C21 0.67874(13) 0.64051(13) 0.3647(4) 0.0603(7) Uani d . . . 1 . .
H H21 0.6459 0.6422 0.2848 0.072 Uiso calc U . R 1 . .
C C22 0.68799(12) 0.68816(12) 0.4854(3) 0.0499(6) Uani d . . . 1 . .
H H22 0.6614 0.722 0.4867 0.06 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 Fe1 . 2.301(5) ?
N5 C23 . 0.91(3) ?
C23 Fe1 . 2.02(2) ?
Fe1 N1 5_665 1.9416(15) ?
Fe1 N1 . 1.9416(15) ?
Fe1 N3 5_665 1.9430(15) ?
Fe1 N3 . 1.9431(15) ?
Fe1 C23 5_665 2.02(2) ?
Fe1 Cl1 5_665 2.301(5) ?
P1 C17 . 1.788(2) ?
P1 C17 8_757 1.788(2) ?
P1 C17 2_665 1.788(2) ?
P1 C17 7_577 1.788(2) ?
N1 C1 . 1.367(2) ?
N1 C10 5_665 1.372(2) ?
N2 C2 . 1.327(2) ?
N2 C1 . 1.329(2) ?
N3 C2 . 1.371(2) ?
N3 C9 . 1.373(2) ?
N4 C9 . 1.322(2) ?
N4 C10 . 1.323(2) ?
C1 C16 5_665 1.459(2) ?
C2 C3 . 1.456(3) ?
C3 C4 . 1.383(3) ?
C3 C8 . 1.392(3) ?
C4 C5 . 1.390(3) ?
C4 H4 . 0.93 ?
C5 C6 . 1.387(3) ?
C5 H5 . 0.93 ?
C6 C7 . 1.386(3) ?
C6 H6 . 0.93 ?
C7 C8 . 1.381(3) ?
C7 H7 . 0.93 ?
C8 C9 . 1.460(2) ?
C10 N1 5_665 1.372(2) ?
C10 C11 . 1.460(3) ?
C11 C12 . 1.383(3) ?
C11 C16 . 1.398(3) ?
C12 C13 . 1.382(3) ?
C12 H12 . 0.93 ?
C13 C14 . 1.396(3) ?
C13 H13 . 0.93 ?
C14 C15 . 1.386(3) ?
C14 H14 . 0.93 ?
C15 C16 . 1.380(3) ?
C15 H15 . 0.93 ?
C16 C1 5_665 1.459(2) ?
C17 C18 . 1.384(3) ?
C17 C22 . 1.403(3) ?
C18 C19 . 1.387(4) ?
C18 H18 . 0.93 ?
C19 C20 . 1.382(4) ?
C19 H19 . 0.93 ?
C20 C21 . 1.365(4) ?
C20 H20 . 0.93 ?
C21 C22 . 1.386(3) ?
C21 H21 . 0.93 ?
C22 H22 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 C23 Fe1 . . 165.(3) ?
N1 Fe1 N1 5_665 . 180.0 ?
N1 Fe1 N3 5_665 5_665 89.88(6) ?
N1 Fe1 N3 . 5_665 90.12(6) ?
N1 Fe1 N3 5_665 . 90.12(6) ?
N1 Fe1 N3 . . 89.88(6) ?
N3 Fe1 N3 5_665 . 180.0 ?
N1 Fe1 C23 5_665 5_665 91.1(7) ?
N1 Fe1 C23 . 5_665 88.9(7) ?
N3 Fe1 C23 5_665 5_665 90.5(7) ?
N3 Fe1 C23 . 5_665 89.5(7) ?
N1 Fe1 C23 5_665 . 88.9(7) ?
N1 Fe1 C23 . . 91.1(7) ?
N3 Fe1 C23 5_665 . 89.5(7) ?
N3 Fe1 C23 . . 90.5(7) ?
C23 Fe1 C23 5_665 . 180.0(8) ?
N1 Fe1 Cl1 5_665 5_665 92.85(12) ?
N1 Fe1 Cl1 . 5_665 87.15(12) ?
N3 Fe1 Cl1 5_665 5_665 86.28(11) ?
N3 Fe1 Cl1 . 5_665 93.72(11) ?
C23 Fe1 Cl1 5_665 5_665 4.6(7) ?
C23 Fe1 Cl1 . 5_665 175.4(7) ?
N1 Fe1 Cl1 5_665 . 87.15(12) ?
N1 Fe1 Cl1 . . 92.85(12) ?
N3 Fe1 Cl1 5_665 . 93.72(11) ?
N3 Fe1 Cl1 . . 86.28(11) ?
C23 Fe1 Cl1 5_665 . 175.4(7) ?
C23 Fe1 Cl1 . . 4.6(7) ?
Cl1 Fe1 Cl1 5_665 . 180.0 ?
C17 P1 C17 . 8_757 111.52(7) ?
C17 P1 C17 . 2_665 105.46(13) ?
C17 P1 C17 8_757 2_665 111.51(7) ?
C17 P1 C17 . 7_577 111.51(7) ?
C17 P1 C17 8_757 7_577 105.46(13) ?
C17 P1 C17 2_665 7_577 111.51(7) ?
C1 N1 C10 . 5_665 107.95(15) ?
C1 N1 Fe1 . . 126.13(12) ?
C10 N1 Fe1 5_665 . 125.61(12) ?
C2 N2 C1 . . 121.74(16) ?
C2 N3 C9 . . 107.76(14) ?
C2 N3 Fe1 . . 126.04(12) ?
C9 N3 Fe1 . . 125.64(12) ?
C9 N4 C10 . . 122.09(17) ?
N2 C1 N1 . . 128.03(16) ?
N2 C1 C16 . 5_665 122.22(16) ?
N1 C1 C16 . 5_665 109.75(15) ?
N2 C2 N3 . . 127.92(16) ?
N2 C2 C3 . . 122.41(16) ?
N3 C2 C3 . . 109.64(15) ?
C4 C3 C8 . . 121.12(17) ?
C4 C3 C2 . . 132.07(18) ?
C8 C3 C2 . . 106.74(15) ?
C3 C4 C5 . . 117.32(18) ?
C3 C4 H4 . . 121.3 ?
C5 C4 H4 . . 121.3 ?
C6 C5 C4 . . 121.23(18) ?
C6 C5 H5 . . 119.4 ?
C4 C5 H5 . . 119.4 ?
C7 C6 C5 . . 121.50(19) ?
C7 C6 H6 . . 119.2 ?
C5 C6 H6 . . 119.2 ?
C8 C7 C6 . . 117.16(19) ?
C8 C7 H7 . . 121.4 ?
C6 C7 H7 . . 121.4 ?
C7 C8 C3 . . 121.65(17) ?
C7 C8 C9 . . 132.24(17) ?
C3 C8 C9 . . 106.07(16) ?
N4 C9 N3 . . 128.03(16) ?
N4 C9 C8 . . 122.11(16) ?
N3 C9 C8 . . 109.78(15) ?
N4 C10 N1 . 5_665 128.13(17) ?
N4 C10 C11 . . 122.11(17) ?
N1 C10 C11 5_665 . 109.75(15) ?
C12 C11 C16 . . 121.76(17) ?
C12 C11 C10 . . 132.10(17) ?
C16 C11 C10 . . 106.14(16) ?
C13 C12 C11 . . 116.97(18) ?
C13 C12 H12 . . 121.5 ?
C11 C12 H12 . . 121.5 ?
C12 C13 C14 . . 121.54(19) ?
C12 C13 H13 . . 119.2 ?
C14 C13 H13 . . 119.2 ?
C15 C14 C13 . . 121.23(19) ?
C15 C14 H14 . . 119.4 ?
C13 C14 H14 . . 119.4 ?
C16 C15 C14 . . 117.44(18) ?
C16 C15 H15 . . 121.3 ?
C14 C15 H15 . . 121.3 ?
C15 C16 C11 . . 121.05(17) ?
C15 C16 C1 . 5_665 132.55(17) ?
C11 C16 C1 . 5_665 106.40(15) ?
C18 C17 C22 . . 119.9(2) ?
C18 C17 P1 . . 121.83(17) ?
C22 C17 P1 . . 118.07(16) ?
C17 C18 C19 . . 119.2(2) ?
C17 C18 H18 . . 120.4 ?
C19 C18 H18 . . 120.4 ?
C20 C19 C18 . . 120.5(3) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
C21 C20 C19 . . 120.8(2) ?
C21 C20 H20 . . 119.6 ?
C19 C20 H20 . . 119.6 ?
C20 C21 C22 . . 119.7(3) ?
C20 C21 H21 . . 120.1 ?
C22 C21 H21 . . 120.1 ?
C21 C22 C17 . . 119.9(2) ?
C21 C22 H22 . . 120.0 ?
C17 C22 H22 . . 120.0 ?

####################################################################### 
# 
# 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_TPPFePcClBr2
_database_code_depnum_ccdc_archive 'CCDC 1558738'
_audit_update_record             
;
2017-06-27 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H52 Br2 Cl2 Fe2 N16 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1706.84

_chemical_melting_point          ?

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
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                   21.551(13)
_cell_length_b                   21.551
_cell_length_c                   7.586(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3523.(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5182
_cell_measurement_theta_min      2.6746
_cell_measurement_theta_max      26.6662
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.695
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.081
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1726

_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi an_diffrn_radiation_type'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            17162
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_refine_special_details          
;
;

_reflns_number_total             3336
_reflns_number_gt                2762
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0981
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_number_reflns         3336
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+2.0223P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.766
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.9057(2) 0.55720(18) -0.0918(6) 0.0293(5) Uani d . P . 0.5 . .
Fe Fe1 1.0 0.5 0 0.02685(15) Uani d . P S 1 . .
Cl Cl1 0.9126(5) 0.5472(5) -0.1012(17) 0.0296(11) Uani d . P . 0.5 . .
P P1 0.75 0.75 0.75 0.0325(3) Uani d T P S 1 . .
N N1 0.98777(9) 0.43229(9) -0.1656(3) 0.0289(4) Uani d . . . 1 . .
N N2 0.92323(9) 0.36366(9) 0.0086(3) 0.0315(5) Uani d . . . 1 . .
N N3 0.94834(9) 0.45715(9) 0.1707(3) 0.0287(4) Uani d . . . 1 . .
N N4 0.94416(9) 0.53463(9) 0.4022(3) 0.0305(5) Uani d . . . 1 . .
C C1 0.95615(11) 0.37847(11) -0.1326(3) 0.0287(5) Uani d . . . 1 . .
C C2 0.91946(11) 0.40153(11) 0.1459(3) 0.0279(5) Uani d . . . 1 . .
C C3 0.87996(11) 0.38773(11) 0.2977(3) 0.0283(5) Uani d . . . 1 . .
C C4 0.84230(11) 0.33770(11) 0.3392(4) 0.0336(6) Uani d . . . 1 . .
H H4 0.8383 0.3041 0.2631 0.04 Uiso calc U . R 1 . .
C C5 0.81085(12) 0.33956(13) 0.4981(4) 0.0393(6) Uani d . . . 1 . .
H H5 0.7856 0.3064 0.5301 0.047 Uiso calc U . R 1 . .
C C6 0.81632(13) 0.39020(13) 0.6112(4) 0.0410(7) Uani d . . . 1 . .
H H6 0.7945 0.3902 0.717 0.049 Uiso calc U . R 1 . .
C C7 0.85334(12) 0.44051(12) 0.5698(4) 0.0346(6) Uani d . . . 1 . .
H H7 0.8565 0.4745 0.6447 0.041 Uiso calc U . R 1 . .
C C8 0.88545(11) 0.43808(11) 0.4120(3) 0.0283(5) Uani d . . . 1 . .
C C9 0.92895(11) 0.48094(11) 0.3289(3) 0.0279(5) Uani d . . . 1 . .
C C10 0.98253(11) 0.57387(11) 0.3243(3) 0.0275(5) Uani d . . . 1 . .
C C11 0.99638(11) 0.63491(11) 0.3993(3) 0.0289(5) Uani d . . . 1 . .
C C12 0.97725(12) 0.66391(12) 0.5527(4) 0.0345(6) Uani d . . . 1 . .
H H12 0.952 0.6438 0.634 0.041 Uiso calc U . R 1 . .
C C13 0.99731(13) 0.72421(13) 0.5798(4) 0.0394(6) Uani d . . . 1 . .
H H13 0.9852 0.745 0.6816 0.047 Uiso calc U . R 1 . .
C C14 1.03502(13) 0.75436(12) 0.4589(4) 0.0378(6) Uani d . . . 1 . .
H H14 1.0472 0.7951 0.4805 0.045 Uiso calc U . R 1 . .
C C15 1.05488(12) 0.72490(11) 0.3065(3) 0.0342(6) Uani d . . . 1 . .
H H15 1.0808 0.7447 0.2263 0.041 Uiso calc U . R 1 . .
C C16 1.03458(11) 0.66484(11) 0.2786(3) 0.0294(5) Uani d . . . 1 . .
C C17 0.76474(12) 0.68550(12) 0.6068(4) 0.0362(6) Uani d . . . 1 . .
C C18 0.81241(14) 0.69113(14) 0.4833(4) 0.0481(7) Uani d . . . 1 . .
H H18 0.8369 0.7266 0.4818 0.058 Uiso calc U . R 1 . .
C C19 0.82340(16) 0.64418(16) 0.3633(4) 0.0575(9) Uani d . . . 1 . .
H H19 0.8552 0.648 0.2811 0.069 Uiso calc U . R 1 . .
C C20 0.78694(18) 0.59173(16) 0.3662(5) 0.0622(9) Uani d . . . 1 . .
H H20 0.7946 0.5599 0.2865 0.075 Uiso calc U . R 1 . .
C C21 0.73941(19) 0.58593(15) 0.4856(5) 0.0656(10) Uani d . . . 1 . .
H H21 0.7151 0.5503 0.4863 0.079 Uiso calc U . R 1 . .
C C22 0.72750(16) 0.63340(14) 0.6058(4) 0.0503(8) Uani d . . . 1 . .
H H22 0.6947 0.63 0.6849 0.06 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Fe1 . 2.477(4) ?
Fe1 N3 . 1.941(2) ?
Fe1 N3 5_765 1.941(2) ?
Fe1 N1 . 1.943(2) ?
Fe1 N1 5_765 1.943(2) ?
Fe1 Cl1 . 2.274(11) ?
Fe1 Cl1 5_765 2.274(11) ?
Fe1 Br1 5_765 2.477(4) ?
P1 C17 . 1.793(3) ?
P1 C17 8_757 1.793(3) ?
P1 C17 7_577 1.793(3) ?
P1 C17 2_665 1.793(3) ?
N1 C1 . 1.368(3) ?
N1 C10 5_765 1.370(3) ?
N2 C1 . 1.324(3) ?
N2 C2 . 1.326(3) ?
N3 C2 . 1.364(3) ?
N3 C9 . 1.370(3) ?
N4 C10 . 1.322(3) ?
N4 C9 . 1.325(3) ?
C1 C16 5_765 1.462(3) ?
C2 C3 . 1.462(3) ?
C3 C4 . 1.386(3) ?
C3 C8 . 1.394(3) ?
C4 C5 . 1.384(4) ?
C4 H4 . 0.93 ?
C5 C6 . 1.393(4) ?
C5 H5 . 0.93 ?
C6 C7 . 1.382(4) ?
C6 H6 . 0.93 ?
C7 C8 . 1.383(4) ?
C7 H7 . 0.93 ?
C8 C9 . 1.459(3) ?
C10 N1 5_765 1.370(3) ?
C10 C11 . 1.464(3) ?
C11 C12 . 1.383(4) ?
C11 C16 . 1.390(3) ?
C12 C13 . 1.385(4) ?
C12 H12 . 0.93 ?
C13 C14 . 1.387(4) ?
C13 H13 . 0.93 ?
C14 C15 . 1.387(4) ?
C14 H14 . 0.93 ?
C15 C16 . 1.383(3) ?
C15 H15 . 0.93 ?
C16 C1 5_765 1.462(3) ?
C17 C22 . 1.380(4) ?
C17 C18 . 1.395(4) ?
C18 C19 . 1.382(4) ?
C18 H18 . 0.93 ?
C19 C20 . 1.377(5) ?
C19 H19 . 0.93 ?
C20 C21 . 1.373(5) ?
C20 H20 . 0.93 ?
C21 C22 . 1.394(4) ?
C21 H21 . 0.93 ?
C22 H22 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Fe1 N3 . 5_765 180.0 ?
N3 Fe1 N1 . . 89.78(9) ?
N3 Fe1 N1 5_765 . 90.22(9) ?
N3 Fe1 N1 . 5_765 90.22(9) ?
N3 Fe1 N1 5_765 5_765 89.78(9) ?
N1 Fe1 N1 . 5_765 180.0 ?
N3 Fe1 Cl1 . . 87.9(3) ?
N3 Fe1 Cl1 5_765 . 92.1(3) ?
N1 Fe1 Cl1 . . 90.3(3) ?
N1 Fe1 Cl1 5_765 . 89.7(3) ?
N3 Fe1 Cl1 . 5_765 92.1(3) ?
N3 Fe1 Cl1 5_765 5_765 87.9(3) ?
N1 Fe1 Cl1 . 5_765 89.7(3) ?
N1 Fe1 Cl1 5_765 5_765 90.3(3) ?
Cl1 Fe1 Cl1 . 5_765 180.0(4) ?
N3 Fe1 Br1 . 5_765 92.66(13) ?
N3 Fe1 Br1 5_765 5_765 87.34(13) ?
N1 Fe1 Br1 . 5_765 85.37(13) ?
N1 Fe1 Br1 5_765 5_765 94.63(13) ?
Cl1 Fe1 Br1 . 5_765 175.6(4) ?
Cl1 Fe1 Br1 5_765 5_765 4.4(4) ?
N3 Fe1 Br1 . . 87.34(13) ?
N3 Fe1 Br1 5_765 . 92.66(13) ?
N1 Fe1 Br1 . . 94.63(13) ?
N1 Fe1 Br1 5_765 . 85.37(13) ?
Cl1 Fe1 Br1 . . 4.4(4) ?
Cl1 Fe1 Br1 5_765 . 175.6(4) ?
Br1 Fe1 Br1 5_765 . 180.0 ?
C17 P1 C17 . 8_757 111.55(9) ?
C17 P1 C17 . 7_577 111.55(9) ?
C17 P1 C17 8_757 7_577 105.38(18) ?
C17 P1 C17 . 2_665 105.38(17) ?
C17 P1 C17 8_757 2_665 111.55(9) ?
C17 P1 C17 7_577 2_665 111.55(9) ?
C1 N1 C10 . 5_765 108.14(19) ?
C1 N1 Fe1 . . 125.86(17) ?
C10 N1 Fe1 5_765 . 125.27(16) ?
C1 N2 C2 . . 121.3(2) ?
C2 N3 C9 . . 108.10(19) ?
C2 N3 Fe1 . . 126.00(16) ?
C9 N3 Fe1 . . 125.52(16) ?
C10 N4 C9 . . 121.7(2) ?
N2 C1 N1 . . 128.3(2) ?
N2 C1 C16 . 5_765 122.2(2) ?
N1 C1 C16 . 5_765 109.5(2) ?
N2 C2 N3 . . 128.4(2) ?
N2 C2 C3 . . 122.0(2) ?
N3 C2 C3 . . 109.6(2) ?
C4 C3 C8 . . 120.9(2) ?
C4 C3 C2 . . 132.7(2) ?
C8 C3 C2 . . 106.4(2) ?
C5 C4 C3 . . 117.6(2) ?
C5 C4 H4 . . 121.2 ?
C3 C4 H4 . . 121.2 ?
C4 C5 C6 . . 121.2(2) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C7 C6 C5 . . 121.6(2) ?
C7 C6 H6 . . 119.2 ?
C5 C6 H6 . . 119.2 ?
C6 C7 C8 . . 117.1(2) ?
C6 C7 H7 . . 121.5 ?
C8 C7 H7 . . 121.5 ?
C7 C8 C3 . . 121.7(2) ?
C7 C8 C9 . . 132.2(2) ?
C3 C8 C9 . . 106.2(2) ?
N4 C9 N3 . . 128.2(2) ?
N4 C9 C8 . . 122.0(2) ?
N3 C9 C8 . . 109.7(2) ?
N4 C10 N1 . 5_765 128.5(2) ?
N4 C10 C11 . . 121.9(2) ?
N1 C10 C11 5_765 . 109.5(2) ?
C12 C11 C16 . . 121.4(2) ?
C12 C11 C10 . . 132.2(2) ?
C16 C11 C10 . . 106.4(2) ?
C11 C12 C13 . . 117.1(3) ?
C11 C12 H12 . . 121.4 ?
C13 C12 H12 . . 121.4 ?
C12 C13 C14 . . 121.6(2) ?
C12 C13 H13 . . 119.2 ?
C14 C13 H13 . . 119.2 ?
C15 C14 C13 . . 121.2(2) ?
C15 C14 H14 . . 119.4 ?
C13 C14 H14 . . 119.4 ?
C16 C15 C14 . . 117.3(2) ?
C16 C15 H15 . . 121.4 ?
C14 C15 H15 . . 121.4 ?
C15 C16 C11 . . 121.4(2) ?
C15 C16 C1 . 5_765 132.1(2) ?
C11 C16 C1 . 5_765 106.5(2) ?
C22 C17 C18 . . 119.7(3) ?
C22 C17 P1 . . 122.1(2) ?
C18 C17 P1 . . 118.0(2) ?
C19 C18 C17 . . 120.3(3) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C20 C19 C18 . . 119.5(3) ?
C20 C19 H19 . . 120.2 ?
C18 C19 H19 . . 120.2 ?
C21 C20 C19 . . 120.7(3) ?
C21 C20 H20 . . 119.6 ?
C19 C20 H20 . . 119.6 ?
C20 C21 C22 . . 120.1(3) ?
C20 C21 H21 . . 119.9 ?
C22 C21 H21 . . 119.9 ?
C17 C22 C21 . . 119.5(3) ?
C17 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?

