# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2266940'
loop_
_audit_author_name
_audit_author_address
'Tuncer Hokelek'
;Hacettepe University
Turkey
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H32 Cl2 Fe N7 P3'
_chemical_formula_sum            'C24 H32 Cl2 Fe N7 P3'
_chemical_formula_weight         638.23

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'
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'
P P 0.1023 0.0942 '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                   24.4648(5)
_cell_length_b                   13.2516(3)
_cell_length_c                   17.9929(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.509(4)
_cell_angle_gamma                90
_cell_volume                     5795.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9790
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      26.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.898
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7344
_exptl_absorpt_correction_T_max  0.8555
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41586
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.676
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5122
_reflns_number_gt                4149
_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       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012) and PLATON (Spek, 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)+(0.0521P)²+6.1731P] 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         5122
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.50155(2) 0.79040(3) 0.02685(2) 0.05140(15) Uani 1 1 d . . . . .
P1 P 0.72703(3) 0.57530(5) -0.11194(4) 0.04160(18) Uani 1 1 d . . . . .
P2 P 0.67230(3) 0.49473(5) 0.00625(3) 0.04218(19) Uani 1 1 d . . . . .
P3 P 0.63678(3) 0.44976(5) -0.14133(3) 0.04195(18) Uani 1 1 d . . . . .
Cl1 Cl 0.63660(4) 0.31149(6) -0.18881(5) 0.0761(3) Uani 1 1 d . . . . .
Cl2 Cl 0.56440(3) 0.50113(8) -0.19193(5) 0.0763(3) Uani 1 1 d . . . . .
N1 N 0.72127(9) 0.55217(16) -0.02693(11) 0.0450(5) Uani 1 1 d . . . . .
N2 N 0.63225(10) 0.43550(17) -0.05629(12) 0.0502(6) Uani 1 1 d . . . . .
N3 N 0.68311(9) 0.51519(18) -0.16920(11) 0.0495(6) Uani 1 1 d . . . . .
N4 N 0.72692(10) 0.69661(17) -0.13033(13) 0.0533(6) Uani 1 1 d . . . . .
N5 N 0.78961(9) 0.55546(19) -0.13466(14) 0.0543(6) Uani 1 1 d . . . . .
N6 N 0.63633(10) 0.56906(17) 0.05646(11) 0.0478(5) Uani 1 1 d . . . . .
N7 N 0.69411(12) 0.42049(18) 0.07604(12) 0.0564(6) Uani 1 1 d . . . . .
C1 C 0.67971(16) 0.4572(3) 0.14683(16) 0.0705(10) Uani 1 1 d . . . . .
H1A H 0.709943 0.495332 0.172695 0.085 Uiso 1 1 calc R U . . .
H1B H 0.671160 0.401355 0.178390 0.085 Uiso 1 1 calc R U . . .
C2 C 0.63079(15) 0.5228(2) 0.12927(15) 0.0610(8) Uani 1 1 d . . . . .
H2A H 0.597284 0.483259 0.126888 0.073 Uiso 1 1 calc R U . . .
H2B H 0.629638 0.574385 0.167330 0.073 Uiso 1 1 calc R U . . .
C3 C 0.58728(13) 0.6178(2) 0.01858(16) 0.0577(7) Uani 1 1 d . . . . .
H3A H 0.558643 0.567498 0.007979 0.069 Uiso 1 1 calc R U . . .
H3B H 0.595888 0.644840 -0.028816 0.069 Uiso 1 1 calc R U . . .
C4 C 0.56595(12) 0.7011(2) 0.06343(15) 0.0502(7) Uani 1 1 d . . . . .
C5 C 0.52393(14) 0.6919(3) 0.11093(17) 0.0624(8) Uani 1 1 d . . . . .
H5 H 0.505823 0.632505 0.120728 0.075 Uiso 1 1 calc R U . . .
C6 C 0.51407(16) 0.7870(3) 0.14079(18) 0.0755(10) Uani 1 1 d . . . . .
H6 H 0.488390 0.801507 0.173622 0.091 Uiso 1 1 calc R U . . .
C7 C 0.54951(15) 0.8560(3) 0.11263(18) 0.0718(10) Uani 1 1 d . . . . .
H7 H 0.551430 0.924670 0.123234 0.086 Uiso 1 1 calc R U . . .
C8 C 0.58187(13) 0.8038(2) 0.06537(17) 0.0567(7) Uani 1 1 d . . . . .
H8 H 0.609104 0.831945 0.039784 0.068 Uiso 1 1 calc R U . . .
C9 C 0.44088(19) 0.7258(4) -0.0431(2) 0.0922(14) Uani 1 1 d . . . . .
H9 H 0.429393 0.659060 -0.041070 0.111 Uiso 1 1 calc R U . . .
C10 C 0.48255(18) 0.7611(3) -0.08320(19) 0.0833(11) Uani 1 1 d . . . . .
H10 H 0.503781 0.722839 -0.112390 0.100 Uiso 1 1 calc R U . . .
C11 C 0.48626(14) 0.8673(3) -0.07079(18) 0.0719(10) Uani 1 1 d . . . . .
H11 H 0.510285 0.911932 -0.090292 0.086 Uiso 1 1 calc R U . . .
C12 C 0.44675(15) 0.8909(3) -0.0237(2) 0.0746(10) Uani 1 1 d . . . . .
H12 H 0.439756 0.954982 -0.005982 0.090 Uiso 1 1 calc R U . . .
C13 C 0.41984(16) 0.8045(4) -0.0075(3) 0.0925(13) Uani 1 1 d . . . . .
H13 H 0.391662 0.800375 0.023002 0.111 Uiso 1 1 calc R U . . .
C14 C 0.73780(17) 0.3492(3) 0.0728(2) 0.0796(11) Uani 1 1 d . . . . .
H14A H 0.743435 0.337638 0.021507 0.119 Uiso 1 1 calc R U . . .
H14B H 0.728265 0.286730 0.095099 0.119 Uiso 1 1 calc R U . . .
H14C H 0.770976 0.375320 0.099486 0.119 Uiso 1 1 calc R U . . .
C15 C 0.80163(12) 0.6328(3) -0.18885(17) 0.0637(9) Uani 1 1 d . . . . .
H15A H 0.785981 0.614137 -0.238920 0.076 Uiso 1 1 calc R U . . .
H15B H 0.841031 0.641262 -0.188598 0.076 Uiso 1 1 calc R U . . .
C16 C 0.77579(13) 0.7282(3) -0.1643(2) 0.0694(9) Uani 1 1 d . . . . .
H16A H 0.801132 0.764200 -0.128315 0.083 Uiso 1 1 calc R U . . .
H16B H 0.765584 0.772019 -0.206864 0.083 Uiso 1 1 calc R U . . .
C17 C 0.69983(14) 0.7707(2) -0.08775(17) 0.0602(8) Uani 1 1 d . . . . .
H17A H 0.727593 0.813890 -0.061351 0.072 Uiso 1 1 calc R U . . .
H17B H 0.681075 0.735845 -0.050592 0.072 Uiso 1 1 calc R U . . .
C18 C 0.65888(12) 0.8357(2) -0.13456(16) 0.0526(7) Uani 1 1 d . . . . .
C19 C 0.65210(15) 0.9354(3) -0.1149(2) 0.0704(9) Uani 1 1 d . . . . .
H19 H 0.674024 0.961864 -0.073923 0.084 Uiso 1 1 calc R U . . .
C20 C 0.61381(19) 0.9961(3) -0.1544(3) 0.0909(13) Uani 1 1 d . . . . .
H20 H 0.609903 1.063011 -0.140294 0.109 Uiso 1 1 calc R U . . .
C21 C 0.58166(18) 0.9581(5) -0.2143(3) 0.1034(17) Uani 1 1 d . . . . .
H21 H 0.555772 0.999097 -0.241489 0.124 Uiso 1 1 calc R U . . .
C22 C 0.58731(17) 0.8595(5) -0.2347(2) 0.1020(16) Uani 1 1 d . . . . .
H22 H 0.564901 0.833237 -0.275304 0.122 Uiso 1 1 calc R U . . .
C23 C 0.62626(15) 0.7988(3) -0.19499(19) 0.0768(10) Uani 1 1 d . . . . .
H23 H 0.630282 0.732151 -0.209619 0.092 Uiso 1 1 calc R U . . .
C24 C 0.80682(15) 0.4527(3) -0.1486(2) 0.0817(11) Uani 1 1 d . . . . .
H24A H 0.797341 0.409374 -0.109273 0.122 Uiso 1 1 calc R U . . .
H24B H 0.845904 0.451146 -0.150169 0.122 Uiso 1 1 calc R U . . .
H24C H 0.788555 0.429758 -0.195627 0.122 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
C21 C20 1.356(7) . ?
C21 C22 1.369(7) . ?
C21 H21 0.9300 . ?
Fe1 C8 2.016(3) . ?
Fe1 C10 2.020(3) . ?
Fe1 C4 2.020(3) . ?
Fe1 C9 2.024(4) . ?
Fe1 C5 2.026(3) . ?
Fe1 C7 2.026(3) . ?
Fe1 C11 2.029(3) . ?
Fe1 C12 2.029(3) . ?
Fe1 C13 2.033(4) . ?
Fe1 C6 2.039(3) . ?
P1 N1 1.582(2) . ?
P1 N3 1.612(2) . ?
P1 N4 1.641(2) . ?
P1 N5 1.650(2) . ?
P2 N1 1.592(2) . ?
P2 N2 1.610(2) . ?
P2 N7 1.636(2) . ?
P2 N6 1.656(2) . ?
P3 N3 1.555(2) . ?
P3 N2 1.558(2) . ?
P3 Cl2 2.0156(11) . ?
P3 Cl1 2.0215(10) . ?
N6 C3 1.461(4) . ?
N6 C2 1.466(3) . ?
N4 C17 1.451(4) . ?
N4 C16 1.465(4) . ?
N7 C14 1.433(4) . ?
N7 C1 1.444(4) . ?
N5 C24 1.456(4) . ?
N5 C15 1.467(4) . ?
C4 C8 1.414(4) . ?
C4 C5 1.415(4) . ?
C4 C3 1.496(4) . ?
C7 C6 1.394(5) . ?
C7 C8 1.408(5) . ?
C7 H7 0.9300 . ?
C10 C9 1.395(6) . ?
C10 C11 1.426(5) . ?
C10 H10 0.9300 . ?
C5 C6 1.401(5) . ?
C5 H5 0.9300 . ?
C11 C12 1.392(5) . ?
C11 H11 0.9300 . ?
C8 H8 0.9300 . ?
C18 C23 1.364(4) . ?
C18 C19 1.382(5) . ?
C18 C17 1.505(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 C2 1.484(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C15 C16 1.503(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C6 H6 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C23 C22 1.382(6) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C9 C13 1.355(6) . ?
C9 H9 0.9300 . ?
C19 C20 1.371(5) . ?
C19 H19 0.9300 . ?
C22 H22 0.9300 . ?
C12 C13 1.368(6) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13 0.9300 . ?
C20 H20 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
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C8 Fe1 C10 117.45(15) . . ?
C8 Fe1 C4 41.01(12) . . ?
C10 Fe1 C4 106.94(14) . . ?
C8 Fe1 C9 150.29(19) . . ?
C10 Fe1 C9 40.37(17) . . ?
C4 Fe1 C9 116.43(18) . . ?
C8 Fe1 C5 68.25(13) . . ?
C10 Fe1 C5 128.40(16) . . ?
C4 Fe1 C5 40.94(12) . . ?
C9 Fe1 C5 107.99(16) . . ?
C8 Fe1 C7 40.77(13) . . ?
C10 Fe1 C7 151.46(18) . . ?
C4 Fe1 C7 68.90(13) . . ?
C9 Fe1 C7 167.37(19) . . ?
C5 Fe1 C7 67.87(15) . . ?
C8 Fe1 C11 109.30(13) . . ?
C10 Fe1 C11 41.25(16) . . ?
C4 Fe1 C11 129.55(14) . . ?
C9 Fe1 C11 67.91(15) . . ?
C5 Fe1 C11 167.96(16) . . ?
C7 Fe1 C11 118.56(15) . . ?
C8 Fe1 C12 131.69(15) . . ?
C10 Fe1 C12 67.67(16) . . ?
C4 Fe1 C12 168.91(14) . . ?
C9 Fe1 C12 66.32(18) . . ?
C5 Fe1 C12 149.97(14) . . ?
C7 Fe1 C12 110.84(15) . . ?
C11 Fe1 C12 40.11(15) . . ?
C8 Fe1 C13 169.43(19) . . ?
C10 Fe1 C13 67.08(18) . . ?
C4 Fe1 C13 148.94(17) . . ?
C9 Fe1 C13 39.02(18) . . ?
C5 Fe1 C13 117.34(16) . . ?
C7 Fe1 C13 131.06(19) . . ?
C11 Fe1 C13 67.19(16) . . ?
C12 Fe1 C13 39.37(16) . . ?
C8 Fe1 C6 68.08(14) . . ?
C10 Fe1 C6 166.73(18) . . ?
C4 Fe1 C6 68.69(13) . . ?
C9 Fe1 C6 129.18(18) . . ?
C5 Fe1 C6 40.33(14) . . ?
C7 Fe1 C6 40.12(15) . . ?
C11 Fe1 C6 150.90(16) . . ?
C12 Fe1 C6 118.75(15) . . ?
C13 Fe1 C6 109.76(17) . . ?
N1 P1 N3 113.34(11) . . ?
N1 P1 N4 112.73(12) . . ?
N3 P1 N4 111.67(13) . . ?
N1 P1 N5 113.30(13) . . ?
N3 P1 N5 109.45(13) . . ?
N4 P1 N5 94.97(13) . . ?
N1 P2 N2 113.28(11) . . ?
N1 P2 N7 112.44(13) . . ?
N2 P2 N7 111.28(13) . . ?
N1 P2 N6 112.92(12) . . ?
N2 P2 N6 110.63(13) . . ?
N7 P2 N6 94.94(12) . . ?
N3 P3 N2 121.34(12) . . ?
N3 P3 Cl2 107.53(10) . . ?
N2 P3 Cl2 109.13(10) . . ?
N3 P3 Cl1 109.63(10) . . ?
N2 P3 Cl1 107.94(9) . . ?
Cl2 P3 Cl1 98.94(5) . . ?
P1 N1 P2 127.50(14) . . ?
C3 N6 C2 116.6(2) . . ?
C3 N6 P2 117.87(17) . . ?
C2 N6 P2 110.34(19) . . ?
P3 N2 P2 121.45(13) . . ?
C17 N4 C16 118.0(3) . . ?
C17 N4 P1 123.16(19) . . ?
C16 N4 P1 112.4(2) . . ?
C14 N7 C1 121.1(3) . . ?
C14 N7 P2 123.0(2) . . ?
C1 N7 P2 112.6(2) . . ?
C24 N5 C15 117.1(3) . . ?
C24 N5 P1 119.1(2) . . ?
C15 N5 P1 108.4(2) . . ?
C8 C4 C5 106.6(3) . . ?
C8 C4 C3 127.7(3) . . ?
C5 C4 C3 125.7(3) . . ?
C8 C4 Fe1 69.36(17) . . ?
C5 C4 Fe1 69.76(17) . . ?
C3 C4 Fe1 124.3(2) . . ?
C6 C7 C8 108.2(3) . . ?
C6 C7 Fe1 70.4(2) . . ?
C8 C7 Fe1 69.25(17) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 126.0 . . ?
C9 C10 C11 106.7(4) . . ?
C9 C10 Fe1 70.0(2) . . ?
C11 C10 Fe1 69.72(19) . . ?
C9 C10 H10 126.7 . . ?
C11 C10 H10 126.7 . . ?
Fe1 C10 H10 125.3 . . ?
C6 C5 C4 108.8(3) . . ?
C6 C5 Fe1 70.33(19) . . ?
C4 C5 Fe1 69.30(17) . . ?
C6 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
Fe1 C5 H5 126.4 . . ?
C12 C11 C10 106.3(3) . . ?
C12 C11 Fe1 69.97(19) . . ?
C10 C11 Fe1 69.03(19) . . ?
C12 C11 H11 126.9 . . ?
C10 C11 H11 126.9 . . ?
Fe1 C11 H11 125.7 . . ?
C7 C8 C4 108.4(3) . . ?
C7 C8 Fe1 69.99(18) . . ?
C4 C8 Fe1 69.63(17) . . ?
C7 C8 H8 125.8 . . ?
C4 C8 H8 125.8 . . ?
Fe1 C8 H8 126.2 . . ?
P3 N3 P1 121.79(13) . . ?
C23 C18 C19 118.1(3) . . ?
C23 C18 C17 122.2(3) . . ?
C19 C18 C17 119.7(3) . . ?
N4 C17 C18 114.0(3) . . ?
N4 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N4 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N6 C3 C4 113.1(2) . . ?
N6 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N6 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N7 C1 C2 106.3(2) . . ?
N7 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
N7 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
N6 C2 C1 106.3(2) . . ?
N6 C2 H2A 110.5 . . ?
C1 C2 H2A 110.5 . . ?
N6 C2 H2B 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N5 C15 C16 105.7(2) . . ?
N5 C15 H15A 110.6 . . ?
C16 C15 H15A 110.6 . . ?
N5 C15 H15B 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C7 C6 C5 108.0(3) . . ?
C7 C6 Fe1 69.44(19) . . ?
C5 C6 Fe1 69.34(18) . . ?
C7 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
Fe1 C6 H6 126.8 . . ?
N4 C16 C15 105.8(2) . . ?
N4 C16 H16A 110.6 . . ?
C15 C16 H16A 110.6 . . ?
N4 C16 H16B 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C18 C23 C22 120.7(4) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C9 C10 109.0(4) . . ?
C13 C9 Fe1 70.9(2) . . ?
C10 C9 Fe1 69.7(2) . . ?
C13 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
Fe1 C9 H9 125.6 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C13 C12 C11 109.0(4) . . ?
C13 C12 Fe1 70.4(2) . . ?
C11 C12 Fe1 69.9(2) . . ?
C13 C12 H12 125.5 . . ?
C11 C12 H12 125.5 . . ?
Fe1 C12 H12 125.7 . . ?
N7 C14 H14A 109.5 . . ?
N7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C13 C12 109.0(4) . . ?
C9 C13 Fe1 70.1(2) . . ?
C12 C13 Fe1 70.2(2) . . ?
C9 C13 H13 125.5 . . ?
C12 C13 H13 125.5 . . ?
Fe1 C13 H13 125.8 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?

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
N3 P1 N1 P2 -11.7(2) . . . . ?
N4 P1 N1 P2 116.35(18) . . . . ?
N5 P1 N1 P2 -137.24(18) . . . . ?
N2 P2 N1 P1 13.7(2) . . . . ?
N7 P2 N1 P1 140.91(17) . . . . ?
N6 P2 N1 P1 -113.08(18) . . . . ?
N1 P2 N6 C3 93.2(2) . . . . ?
N2 P2 N6 C3 -35.0(2) . . . . ?
N7 P2 N6 C3 -149.9(2) . . . . ?
N1 P2 N6 C2 -129.5(2) . . . . ?
N2 P2 N6 C2 102.4(2) . . . . ?
N7 P2 N6 C2 -12.6(2) . . . . ?
N3 P3 N2 P2 4.9(3) . . . . ?
Cl2 P3 N2 P2 -120.91(16) . . . . ?
Cl1 P3 N2 P2 132.51(15) . . . . ?
N1 P2 N2 P3 -9.4(2) . . . . ?
N7 P2 N2 P3 -137.26(18) . . . . ?
N6 P2 N2 P3 118.53(18) . . . . ?
N1 P1 N4 C17 -27.2(3) . . . . ?
N3 P1 N4 C17 101.8(2) . . . . ?
N5 P1 N4 C17 -145.0(2) . . . . ?
N1 P1 N4 C16 124.1(2) . . . . ?
N3 P1 N4 C16 -106.9(2) . . . . ?
N5 P1 N4 C16 6.3(2) . . . . ?
N1 P2 N7 C14 -49.4(3) . . . . ?
N2 P2 N7 C14 78.9(3) . . . . ?
N6 P2 N7 C14 -166.7(3) . . . . ?
N1 P2 N7 C1 110.1(2) . . . . ?
N2 P2 N7 C1 -121.6(2) . . . . ?
N6 P2 N7 C1 -7.2(3) . . . . ?
N1 P1 N5 C24 79.4(3) . . . . ?
N3 P1 N5 C24 -48.2(3) . . . . ?
N4 P1 N5 C24 -163.2(3) . . . . ?
N1 P1 N5 C15 -143.4(2) . . . . ?
N3 P1 N5 C15 89.0(2) . . . . ?
N4 P1 N5 C15 -26.1(2) . . . . ?
C8 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C6 -177.7(3) . . . . ?
Fe1 C4 C5 C6 -59.4(2) . . . . ?
C8 C4 C5 Fe1 59.9(2) . . . . ?
C3 C4 C5 Fe1 -118.3(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
Fe1 C10 C11 C12 -60.4(2) . . . . ?
C9 C10 C11 Fe1 60.5(2) . . . . ?
C6 C7 C8 C4 0.7(4) . . . . ?
Fe1 C7 C8 C4 -59.2(2) . . . . ?
C6 C7 C8 Fe1 59.9(2) . . . . ?
C5 C4 C8 C7 -0.7(3) . . . . ?
C3 C4 C8 C7 177.5(3) . . . . ?
Fe1 C4 C8 C7 59.5(2) . . . . ?
C5 C4 C8 Fe1 -60.1(2) . . . . ?
C3 C4 C8 Fe1 118.0(3) . . . . ?
N2 P3 N3 P1 -2.7(3) . . . . ?
Cl2 P3 N3 P1 123.80(15) . . . . ?
Cl1 P3 N3 P1 -129.59(15) . . . . ?
N1 P1 N3 P3 5.5(2) . . . . ?
N4 P1 N3 P3 -123.17(18) . . . . ?
N5 P1 N3 P3 133.00(18) . . . . ?
C16 N4 C17 C18 85.3(3) . . . . ?
P1 N4 C17 C18 -124.8(2) . . . . ?
C23 C18 C17 N4 36.7(4) . . . . ?
C19 C18 C17 N4 -145.7(3) . . . . ?
C2 N6 C3 C4 59.1(3) . . . . ?
P2 N6 C3 C4 -166.1(2) . . . . ?
C8 C4 C3 N6 87.2(4) . . . . ?
C5 C4 C3 N6 -95.0(4) . . . . ?
Fe1 C4 C3 N6 176.45(19) . . . . ?
C14 N7 C1 C2 -175.9(3) . . . . ?
P2 N7 C1 C2 24.2(3) . . . . ?
C3 N6 C2 C1 165.8(3) . . . . ?
P2 N6 C2 C1 27.8(3) . . . . ?
N7 C1 C2 N6 -31.8(3) . . . . ?
C24 N5 C15 C16 175.7(3) . . . . ?
P1 N5 C15 C16 37.5(3) . . . . ?
C8 C7 C6 C5 -0.4(4) . . . . ?
Fe1 C7 C6 C5 58.8(2) . . . . ?
C8 C7 C6 Fe1 -59.2(2) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
Fe1 C5 C6 C7 -58.9(2) . . . . ?
C4 C5 C6 Fe1 58.8(2) . . . . ?
C17 N4 C16 C15 167.6(3) . . . . ?
P1 N4 C16 C15 14.6(3) . . . . ?
N5 C15 C16 N4 -32.0(3) . . . . ?
C19 C18 C23 C22 -0.6(5) . . . . ?
C17 C18 C23 C22 177.0(3) . . . . ?
C11 C10 C9 C13 -0.2(4) . . . . ?
Fe1 C10 C9 C13 60.2(3) . . . . ?
C11 C10 C9 Fe1 -60.4(2) . . . . ?
C23 C18 C19 C20 0.1(5) . . . . ?
C17 C18 C19 C20 -177.6(3) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C18 C23 C22 C21 1.0(6) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
Fe1 C11 C12 C13 -59.8(3) . . . . ?
C10 C11 C12 Fe1 59.8(2) . . . . ?
C10 C9 C13 C12 0.2(5) . . . . ?
Fe1 C9 C13 C12 59.6(3) . . . . ?
C10 C9 C13 Fe1 -59.4(3) . . . . ?
C11 C12 C13 C9 -0.1(5) . . . . ?
Fe1 C12 C13 C9 -59.6(3) . . . . ?
C11 C12 C13 Fe1 59.5(2) . . . . ?
C22 C21 C20 C19 0.4(6) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C17 H17A N1 0.9700 2.6100 3.548(4) 164.00 7_665 yes

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2266942'
loop_
_audit_author_name
_audit_author_address
'Tuncer Hokelek'
;Hacettepe University
Turkey
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 Cl2 Fe N7 P3'
_chemical_formula_sum            'C26 H36 Cl2 Fe N7 P3'
_chemical_formula_weight         666.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.2452(3)
_cell_length_b                   13.7117(4)
_cell_length_c                   13.9344(4)
_cell_angle_alpha                61.558(3)
_cell_angle_beta                 73.944(4)
_cell_angle_gamma                86.461(4)
_cell_volume                     1487.50(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7931
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.137
_exptl_absorpt_coefficient_mu    0.879
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            22703
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.695
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6804
_reflns_number_gt                5889
_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       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012) and PLATON (Spek, 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)+(0.0356P)²+0.5605P] 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         6804
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.03049(3) 0.45501(2) 0.21969(2) 0.01920(7) Uani 1 1 d . . . . .
P1 P -0.21800(5) 0.94227(3) 0.21490(4) 0.01658(10) Uani 1 1 d . . . . .
P2 P -0.00757(5) 0.81719(3) 0.33218(4) 0.01528(9) Uani 1 1 d . . . . .
P3 P -0.31486(5) 0.76631(4) 0.43513(4) 0.01849(10) Uani 1 1 d . . . . .
Cl1 Cl -0.40974(6) 0.61514(4) 0.47967(4) 0.03335(12) Uani 1 1 d . . . . .
Cl2 Cl -0.44256(5) 0.78431(5) 0.56824(4) 0.03634(12) Uani 1 1 d . . . . .
N1 N -0.05279(15) 0.91975(12) 0.22992(12) 0.0185(3) Uani 1 1 d . . . . .
N2 N -0.14891(16) 0.75306(12) 0.44407(12) 0.0202(3) Uani 1 1 d . . . . .
N3 N -0.35018(15) 0.85371(12) 0.32291(13) 0.0227(3) Uani 1 1 d . . . . .
N4 N -0.21935(16) 0.94695(12) 0.09581(12) 0.0203(3) Uani 1 1 d . . . . .
N5 N -0.25682(17) 1.07008(12) 0.19242(13) 0.0228(3) Uani 1 1 d . . . . .
N6 N 0.08755(15) 0.72730(12) 0.29539(12) 0.0197(3) Uani 1 1 d . . . . .
N7 N 0.13203(15) 0.85474(12) 0.36357(12) 0.0194(3) Uani 1 1 d . . . . .
C1 C -0.2781(2) 1.08469(17) 0.29283(18) 0.0326(4) Uani 1 1 d . . . . .
H1A H -0.201315 1.049505 0.329559 0.049 Uiso 1 1 calc R U . . .
H1B H -0.375744 1.051486 0.344710 0.049 Uiso 1 1 calc R U . . .
H1C H -0.271048 1.162662 0.270009 0.049 Uiso 1 1 calc R U . . .
C2 C -0.3731(2) 1.12288(16) 0.13355(18) 0.0322(4) Uani 1 1 d . . . . .
H2A H -0.375587 1.199593 0.118531 0.039 Uiso 1 1 calc R U . . .
H2B H -0.471280 1.084594 0.182763 0.039 Uiso 1 1 calc R U . . .
C3 C -0.3435(2) 1.12007(15) 0.02300(18) 0.0314(4) Uani 1 1 d . . . . .
H3A H -0.423320 1.154415 -0.011916 0.038 Uiso 1 1 calc R U . . .
H3B H -0.248945 1.163253 -0.028377 0.038 Uiso 1 1 calc R U . . .
C4 C -0.3354(2) 1.00328(15) 0.03938(17) 0.0277(4) Uani 1 1 d . . . . .
H4A H -0.432756 0.961685 0.085038 0.033 Uiso 1 1 calc R U . . .
H4B H -0.312162 1.005566 -0.033979 0.033 Uiso 1 1 calc R U . . .
C5 C -0.13075(19) 0.87490(15) 0.05533(15) 0.0214(4) Uani 1 1 d . . . . .
H5A H -0.067370 0.834818 0.104657 0.026 Uiso 1 1 calc R U . . .
H5B H -0.064969 0.920831 -0.020493 0.026 Uiso 1 1 calc R U . . .
C6 C -0.22694(19) 0.79199(14) 0.05206(15) 0.0201(3) Uani 1 1 d . . . . .
C7 C -0.3432(2) 0.72210(15) 0.14555(16) 0.0252(4) Uani 1 1 d . . . . .
H7 H -0.362231 0.724408 0.213526 0.030 Uiso 1 1 calc R U . . .
C8 C -0.4311(2) 0.64888(16) 0.13796(19) 0.0315(4) Uani 1 1 d . . . . .
H8 H -0.507379 0.601267 0.201220 0.038 Uiso 1 1 calc R U . . .
C9 C -0.4055(2) 0.64670(17) 0.03658(19) 0.0327(5) Uani 1 1 d . . . . .
H9 H -0.465949 0.598863 0.031118 0.039 Uiso 1 1 calc R U . . .
C10 C -0.2909(2) 0.71504(18) -0.05605(19) 0.0337(5) Uani 1 1 d . . . . .
H10 H -0.273176 0.712936 -0.124039 0.040 Uiso 1 1 calc R U . . .
C11 C -0.2011(2) 0.78747(16) -0.04864(16) 0.0261(4) Uani 1 1 d . . . . .
H11 H -0.123083 0.833209 -0.111624 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2202(3) 0.97098(19) 0.4313(2) 0.0468(6) Uani 1 1 d . . . . .
H12A H 0.224221 1.045717 0.419742 0.070 Uiso 1 1 calc R U . . .
H12B H 0.320787 0.947863 0.419004 0.070 Uiso 1 1 calc R U . . .
H12C H 0.161785 0.922156 0.507749 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1480(2) 0.96659(16) 0.34902(18) 0.0313(4) Uani 1 1 d . . . . .
H13A H 0.048879 0.994450 0.358786 0.038 Uiso 1 1 calc R U . . .
H13B H 0.208453 1.015263 0.272058 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2713(2) 0.80644(17) 0.33229(18) 0.0302(4) Uani 1 1 d . . . . .
H14A H 0.331052 0.790909 0.384533 0.036 Uiso 1 1 calc R U . . .
H14B H 0.331450 0.856740 0.255757 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2199(2) 0.70009(17) 0.33951(19) 0.0314(4) Uani 1 1 d . . . . .
H15A H 0.298774 0.677367 0.293657 0.038 Uiso 1 1 calc R U . . .
H15B H 0.192914 0.640567 0.417569 0.038 Uiso 1 1 calc R U . . .
C16 C 0.00209(19) 0.63320(14) 0.30734(15) 0.0218(4) Uani 1 1 d . . . . .
H16A H -0.086317 0.659176 0.280516 0.026 Uiso 1 1 calc R U . . .
H16B H -0.032056 0.577975 0.387042 0.026 Uiso 1 1 calc R U . . .
C17 C 0.09708(19) 0.58066(14) 0.24094(15) 0.0211(4) Uani 1 1 d . . . . .
C18 C 0.1224(2) 0.61518(15) 0.12338(15) 0.0241(4) Uani 1 1 d . . . . .
H18 H 0.081260 0.674750 0.073219 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2210(2) 0.54307(16) 0.09586(17) 0.0276(4) Uani 1 1 d . . . . .
H19 H 0.255645 0.546867 0.024734 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2575(2) 0.46428(16) 0.19597(18) 0.0288(4) Uani 1 1 d . . . . .
H20 H 0.320749 0.407499 0.201745 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1813(2) 0.48657(15) 0.28577(17) 0.0248(4) Uani 1 1 d . . . . .
H21 H 0.185478 0.446961 0.360656 0.030 Uiso 1 1 calc R U . . .
C22 C -0.1154(2) 0.32556(17) 0.34994(17) 0.0358(5) Uani 1 1 d . . . . .
H22 H -0.115550 0.290224 0.425854 0.043 Uiso 1 1 calc R U . . .
C23 C -0.1956(2) 0.41843(18) 0.29744(19) 0.0361(5) Uani 1 1 d . . . . .
H23 H -0.257616 0.454916 0.332793 0.043 Uiso 1 1 calc R U . . .
C24 C -0.1648(2) 0.44605(17) 0.18168(18) 0.0323(4) Uani 1 1 d . . . . .
H24 H -0.203286 0.503808 0.127743 0.039 Uiso 1 1 calc R U . . .
C25 C -0.0653(2) 0.37057(16) 0.16227(17) 0.0288(4) Uani 1 1 d . . . . .
H25 H -0.026802 0.370049 0.093399 0.035 Uiso 1 1 calc R U . . .
C26 C -0.0348(2) 0.29587(16) 0.26641(17) 0.0311(4) Uani 1 1 d . . . . .
H26 H 0.027210 0.237607 0.277915 0.037 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 C19 2.0336(18) . ?
Fe1 C22 2.0339(19) . ?
Fe1 C18 2.0341(17) . ?
Fe1 C20 2.0345(18) . ?
Fe1 C26 2.0352(18) . ?
Fe1 C21 2.0359(18) . ?
Fe1 C17 2.0377(17) . ?
Fe1 C23 2.038(2) . ?
Fe1 C25 2.0413(18) . ?
Fe1 C24 2.0429(19) . ?
P1 N1 1.5902(14) . ?
P1 N3 1.6303(15) . ?
P1 N4 1.6334(15) . ?
P1 N5 1.6613(15) . ?
P2 N1 1.5909(14) . ?
P2 N2 1.6188(15) . ?
P2 N7 1.6526(14) . ?
P2 N6 1.6656(14) . ?
P3 N3 1.5611(15) . ?
P3 N2 1.5660(14) . ?
P3 Cl2 2.0208(6) . ?
P3 Cl1 2.0370(6) . ?
N4 C5 1.463(2) . ?
N4 C4 1.467(2) . ?
N5 C1 1.465(2) . ?
N5 C2 1.476(2) . ?
N6 C15 1.468(2) . ?
N6 C16 1.472(2) . ?
N7 C13 1.459(2) . ?
N7 C14 1.465(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.507(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.506(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.511(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.388(2) . ?
C6 C7 1.391(2) . ?
C7 C8 1.389(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.503(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.511(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.501(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.423(2) . ?
C17 C21 1.428(2) . ?
C18 C19 1.419(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.416(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.416(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.415(3) . ?
C22 C26 1.418(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.416(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.415(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.418(3) . ?
C25 H25 0.9300 . ?
C26 H26 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
C19 Fe1 C22 161.15(9) . . ?
C19 Fe1 C18 40.83(7) . . ?
C22 Fe1 C18 156.55(8) . . ?
C19 Fe1 C20 40.75(8) . . ?
C22 Fe1 C20 124.28(9) . . ?
C18 Fe1 C20 68.56(8) . . ?
C19 Fe1 C26 124.28(8) . . ?
C22 Fe1 C26 40.78(8) . . ?
C18 Fe1 C26 161.33(8) . . ?
C20 Fe1 C26 107.29(8) . . ?
C19 Fe1 C21 68.78(8) . . ?
C22 Fe1 C21 107.06(8) . . ?
C18 Fe1 C21 68.82(7) . . ?
C20 Fe1 C21 40.72(7) . . ?
C26 Fe1 C21 120.71(8) . . ?
C19 Fe1 C17 68.90(7) . . ?
C22 Fe1 C17 120.84(8) . . ?
C18 Fe1 C17 40.91(7) . . ?
C20 Fe1 C17 68.74(7) . . ?
C26 Fe1 C17 156.30(8) . . ?
C21 Fe1 C17 41.04(7) . . ?
C19 Fe1 C23 156.73(9) . . ?
C22 Fe1 C23 40.67(9) . . ?
C18 Fe1 C23 121.35(8) . . ?
C20 Fe1 C23 161.21(9) . . ?
C26 Fe1 C23 68.46(9) . . ?
C21 Fe1 C23 124.41(8) . . ?
C17 Fe1 C23 107.37(8) . . ?
C19 Fe1 C25 107.46(8) . . ?
C22 Fe1 C25 68.51(8) . . ?
C18 Fe1 C25 124.61(8) . . ?
C20 Fe1 C25 121.15(8) . . ?
C26 Fe1 C25 40.70(8) . . ?
C21 Fe1 C25 156.24(8) . . ?
C17 Fe1 C25 161.47(8) . . ?
C23 Fe1 C25 68.38(8) . . ?
C19 Fe1 C24 121.38(8) . . ?
C22 Fe1 C24 68.35(9) . . ?
C18 Fe1 C24 107.85(8) . . ?
C20 Fe1 C24 156.61(8) . . ?
C26 Fe1 C24 68.31(8) . . ?
C21 Fe1 C24 161.53(8) . . ?
C17 Fe1 C24 124.65(8) . . ?
C23 Fe1 C24 40.59(8) . . ?
C25 Fe1 C24 40.54(8) . . ?
N1 P1 N3 113.77(7) . . ?
N1 P1 N4 108.66(8) . . ?
N3 P1 N4 112.12(8) . . ?
N1 P1 N5 110.27(8) . . ?
N3 P1 N5 108.79(8) . . ?
N4 P1 N5 102.66(8) . . ?
N1 P2 N2 113.50(7) . . ?
N1 P2 N7 111.32(7) . . ?
N2 P2 N7 111.29(7) . . ?
N1 P2 N6 113.50(8) . . ?
N2 P2 N6 110.61(8) . . ?
N7 P2 N6 95.27(7) . . ?
N3 P3 N2 121.15(8) . . ?
N3 P3 Cl2 110.28(6) . . ?
N2 P3 Cl2 108.19(6) . . ?
N3 P3 Cl1 107.76(6) . . ?
N2 P3 Cl1 108.69(6) . . ?
Cl2 P3 Cl1 98.35(3) . . ?
P1 N1 P2 126.55(9) . . ?
P3 N2 P2 120.59(9) . . ?
P3 N3 P1 121.23(9) . . ?
C5 N4 C4 116.04(14) . . ?
C5 N4 P1 121.70(11) . . ?
C4 N4 P1 120.71(12) . . ?
C1 N5 C2 111.17(15) . . ?
C1 N5 P1 113.58(12) . . ?
C2 N5 P1 118.25(12) . . ?
C15 N6 C16 116.02(14) . . ?
C15 N6 P2 109.44(11) . . ?
C16 N6 P2 118.51(11) . . ?
C13 N7 C14 116.87(15) . . ?
C13 N7 P2 120.74(12) . . ?
C14 N7 P2 111.15(12) . . ?
N5 C1 H1A 109.5 . . ?
N5 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N5 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 C2 C3 112.07(16) . . ?
N5 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N5 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 112.25(16) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N4 C4 C3 110.86(15) . . ?
N4 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N4 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N4 C5 C6 113.25(14) . . ?
N4 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N4 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C11 C6 C7 118.82(16) . . ?
C11 C6 C5 118.85(16) . . ?
C7 C6 C5 122.30(16) . . ?
C8 C7 C6 120.37(18) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 120.07(19) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.03(18) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.21(19) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 120.47(18) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 C12 113.17(17) . . ?
N7 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
N7 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
N7 C14 C15 105.14(14) . . ?
N7 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
N7 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
N6 C15 C14 104.79(15) . . ?
N6 C15 H15A 110.8 . . ?
C14 C15 H15A 110.8 . . ?
N6 C15 H15B 110.8 . . ?
C14 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
N6 C16 C17 111.26(14) . . ?
N6 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N6 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C21 107.56(16) . . ?
C18 C17 C16 127.18(16) . . ?
C21 C17 C16 125.26(16) . . ?
C18 C17 Fe1 69.41(10) . . ?
C21 C17 Fe1 69.41(10) . . ?
C16 C17 Fe1 127.32(12) . . ?
C19 C18 C17 108.25(16) . . ?
C19 C18 Fe1 69.56(10) . . ?
C17 C18 Fe1 69.68(10) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
Fe1 C18 H18 126.5 . . ?
C20 C19 C18 107.85(17) . . ?
C20 C19 Fe1 69.66(11) . . ?
C18 C19 Fe1 69.61(10) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Fe1 C19 H19 126.2 . . ?
C21 C20 C19 108.48(16) . . ?
C21 C20 Fe1 69.69(10) . . ?
C19 C20 Fe1 69.59(10) . . ?
C21 C20 H20 125.8 . . ?
C19 C20 H20 125.8 . . ?
Fe1 C20 H20 126.5 . . ?
C20 C21 C17 107.86(16) . . ?
C20 C21 Fe1 69.59(10) . . ?
C17 C21 Fe1 69.55(10) . . ?
C20 C21 H21 126.1 . . ?
C17 C21 H21 126.1 . . ?
Fe1 C21 H21 126.4 . . ?
C23 C22 C26 107.96(18) . . ?
C23 C22 Fe1 69.82(11) . . ?
C26 C22 Fe1 69.66(11) . . ?
C23 C22 H22 126.0 . . ?
C26 C22 H22 126.0 . . ?
Fe1 C22 H22 126.1 . . ?
C22 C23 C24 108.01(19) . . ?
C22 C23 Fe1 69.51(11) . . ?
C24 C23 Fe1 69.89(11) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
Fe1 C23 H23 126.2 . . ?
C25 C24 C23 108.16(18) . . ?
C25 C24 Fe1 69.67(11) . . ?
C23 C24 Fe1 69.51(11) . . ?
C25 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
Fe1 C24 H24 126.5 . . ?
C24 C25 C26 107.87(18) . . ?
C24 C25 Fe1 69.79(11) . . ?
C26 C25 Fe1 69.42(11) . . ?
C24 C25 H25 126.1 . . ?
C26 C25 H25 126.1 . . ?
Fe1 C25 H25 126.3 . . ?
C25 C26 C22 108.01(18) . . ?
C25 C26 Fe1 69.88(11) . . ?
C22 C26 Fe1 69.56(11) . . ?
C25 C26 H26 126.0 . . ?
C22 C26 H26 126.0 . . ?
Fe1 C26 H26 126.1 . . ?

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
N3 P1 N1 P2 5.15(14) . . . . ?
N4 P1 N1 P2 -120.51(11) . . . . ?
N5 P1 N1 P2 127.69(11) . . . . ?
N2 P2 N1 P1 -18.22(14) . . . . ?
N7 P2 N1 P1 -144.71(10) . . . . ?
N6 P2 N1 P1 109.20(11) . . . . ?
N3 P3 N2 P2 -8.71(15) . . . . ?
Cl2 P3 N2 P2 -137.39(8) . . . . ?
Cl1 P3 N2 P2 116.79(9) . . . . ?
N1 P2 N2 P3 19.46(13) . . . . ?
N7 P2 N2 P3 145.97(10) . . . . ?
N6 P2 N2 P3 -109.44(10) . . . . ?
N2 P3 N3 P1 -5.81(15) . . . . ?
Cl2 P3 N3 P1 121.94(9) . . . . ?
Cl1 P3 N3 P1 -131.74(9) . . . . ?
N1 P1 N3 P3 7.61(14) . . . . ?
N4 P1 N3 P3 131.42(10) . . . . ?
N5 P1 N3 P3 -115.74(11) . . . . ?
N1 P1 N4 C5 36.15(15) . . . . ?
N3 P1 N4 C5 -90.47(14) . . . . ?
N5 P1 N4 C5 152.94(13) . . . . ?
N1 P1 N4 C4 -158.58(13) . . . . ?
N3 P1 N4 C4 74.80(15) . . . . ?
N5 P1 N4 C4 -41.80(15) . . . . ?
N1 P1 N5 C1 -70.45(14) . . . . ?
N3 P1 N5 C1 54.97(14) . . . . ?
N4 P1 N5 C1 173.92(13) . . . . ?
N1 P1 N5 C2 156.55(14) . . . . ?
N3 P1 N5 C2 -78.03(15) . . . . ?
N4 P1 N5 C2 40.92(16) . . . . ?
N1 P2 N6 C15 132.89(13) . . . . ?
N2 P2 N6 C15 -98.20(13) . . . . ?
N7 P2 N6 C15 16.90(14) . . . . ?
N1 P2 N6 C16 -90.97(14) . . . . ?
N2 P2 N6 C16 37.94(15) . . . . ?
N7 P2 N6 C16 153.04(13) . . . . ?
N1 P2 N7 C13 31.94(17) . . . . ?
N2 P2 N7 C13 -95.76(15) . . . . ?
N6 P2 N7 C13 149.70(15) . . . . ?
N1 P2 N7 C14 -110.63(13) . . . . ?
N2 P2 N7 C14 121.68(13) . . . . ?
N6 P2 N7 C14 7.14(14) . . . . ?
C1 N5 C2 C3 173.62(16) . . . . ?
P1 N5 C2 C3 -52.3(2) . . . . ?
N5 C2 C3 C4 57.9(2) . . . . ?
C5 N4 C4 C3 -141.47(17) . . . . ?
P1 N4 C4 C3 52.5(2) . . . . ?
C2 C3 C4 N4 -56.8(2) . . . . ?
C4 N4 C5 C6 -51.3(2) . . . . ?
P1 N4 C5 C6 114.66(15) . . . . ?
N4 C5 C6 C11 126.24(17) . . . . ?
N4 C5 C6 C7 -52.0(2) . . . . ?
C11 C6 C7 C8 0.3(3) . . . . ?
C5 C6 C7 C8 178.50(17) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C7 C6 C11 C10 0.6(3) . . . . ?
C5 C6 C11 C10 -177.68(17) . . . . ?
C9 C10 C11 C6 -0.5(3) . . . . ?
C14 N7 C13 C12 -69.1(2) . . . . ?
P2 N7 C13 C12 150.32(16) . . . . ?
C13 N7 C14 C15 -171.99(16) . . . . ?
P2 N7 C14 C15 -27.84(19) . . . . ?
C16 N6 C15 C14 -171.99(15) . . . . ?
P2 N6 C15 C14 -34.63(18) . . . . ?
N7 C14 C15 N6 38.4(2) . . . . ?
C15 N6 C16 C17 -62.9(2) . . . . ?
P2 N6 C16 C17 163.71(12) . . . . ?
N6 C16 C17 C18 -84.3(2) . . . . ?
N6 C16 C17 C21 94.6(2) . . . . ?
N6 C16 C17 Fe1 -175.58(12) . . . . ?
C21 C17 C18 C19 0.1(2) . . . . ?
C16 C17 C18 C19 179.08(16) . . . . ?
Fe1 C17 C18 C19 -59.05(12) . . . . ?
C21 C17 C18 Fe1 59.14(12) . . . . ?
C16 C17 C18 Fe1 -121.87(18) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
Fe1 C18 C19 C20 -59.38(12) . . . . ?
C17 C18 C19 Fe1 59.12(12) . . . . ?
C18 C19 C20 C21 0.3(2) . . . . ?
Fe1 C19 C20 C21 -59.02(13) . . . . ?
C18 C19 C20 Fe1 59.35(12) . . . . ?
C19 C20 C21 C17 -0.3(2) . . . . ?
Fe1 C20 C21 C17 -59.23(12) . . . . ?
C19 C20 C21 Fe1 58.96(12) . . . . ?
C18 C17 C21 C20 0.1(2) . . . . ?
C16 C17 C21 C20 -178.90(16) . . . . ?
Fe1 C17 C21 C20 59.26(12) . . . . ?
C18 C17 C21 Fe1 -59.14(12) . . . . ?
C16 C17 C21 Fe1 121.84(17) . . . . ?
C26 C22 C23 C24 0.1(2) . . . . ?
Fe1 C22 C23 C24 59.52(14) . . . . ?
C26 C22 C23 Fe1 -59.44(14) . . . . ?
C22 C23 C24 C25 -0.1(2) . . . . ?
Fe1 C23 C24 C25 59.14(13) . . . . ?
C22 C23 C24 Fe1 -59.28(14) . . . . ?
C23 C24 C25 C26 0.1(2) . . . . ?
Fe1 C24 C25 C26 59.19(13) . . . . ?
C23 C24 C25 Fe1 -59.05(13) . . . . ?
C24 C25 C26 C22 -0.1(2) . . . . ?
Fe1 C25 C26 C22 59.33(13) . . . . ?
C24 C25 C26 Fe1 -59.42(13) . . . . ?
C23 C22 C26 C25 0.0(2) . . . . ?
Fe1 C22 C26 C25 -59.53(13) . . . . ?
C23 C22 C26 Fe1 59.54(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C22 H22 N7 0.9300 2.6100 3.518(2) 165.00 2_566 yes
C3 H3A Cg6 0.9700 2.8900 3.802(2) 157.00 2_657 yes
C24 H24 Cg6 0.9300 2.8600 3.691(3) 150.00 1_555 yes

_iucr_geom_hbonds_special_details 
;
Cg6 is the centroid of the (C6...C11) ring.
;

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2266941'
loop_
_audit_author_name
_audit_author_address
'Tuncer Hokelek'
;Hacettepe University
Turkey
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H34 Cl2 Fe N7 P3'
_chemical_formula_sum            'C25 H34 Cl2 Fe N7 P3'
_chemical_formula_weight         652.25

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.8499(4)
_cell_length_b                   9.6368(3)
_cell_length_c                   23.2730(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.851(3)
_cell_angle_gamma                90
_cell_volume                     2878.37(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7174
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            32912
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6597
_reflns_number_gt                5311
_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       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012) and PLATON (Spek, 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)+(0.0366P)²+1.3135P] 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         6597
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.37997(2) 0.93082(3) 0.24300(2) 0.02644(9) Uani 1 1 d . . . . .
P1 P 0.10515(4) 1.20984(5) 0.46587(2) 0.02048(12) Uani 1 1 d . . . . .
P2 P 0.28587(4) 1.03913(5) 0.46833(2) 0.01941(11) Uani 1 1 d . . . . .
P3 P 0.29686(4) 1.32203(5) 0.44692(2) 0.02191(12) Uani 1 1 d . . . . .
Cl1 Cl 0.34472(5) 1.42359(6) 0.37672(3) 0.04081(15) Uani 1 1 d . . . . .
Cl2 Cl 0.37209(4) 1.43842(6) 0.50879(3) 0.04079(15) Uani 1 1 d . . . . .
N1 N 0.16668(12) 1.07014(16) 0.47868(7) 0.0224(4) Uani 1 1 d . . . . .
N2 N 0.34714(12) 1.17454(18) 0.44687(9) 0.0317(4) Uani 1 1 d . . . . .
N3 N 0.17746(12) 1.34282(17) 0.45123(7) 0.0243(4) Uani 1 1 d . . . . .
N4 N 0.01859(13) 1.19117(18) 0.41195(8) 0.0293(4) Uani 1 1 d . . . . .
N5 N 0.03667(14) 1.2499(2) 0.52161(8) 0.0347(4) Uani 1 1 d . . . . .
N6 N 0.30166(13) 0.90628(17) 0.42592(7) 0.0249(4) Uani 1 1 d . . . . .
N7 N 0.34681(18) 0.9658(2) 0.52354(8) 0.0468(6) Uani 1 1 d . . . . .
C1 C 0.0975(2) 1.2908(3) 0.57318(11) 0.0492(7) Uani 1 1 d . . . . .
H1A H 0.158876 1.234155 0.577288 0.074 Uiso 1 1 calc R U . . .
H1B H 0.056438 1.278778 0.606174 0.074 Uiso 1 1 calc R U . . .
H1C H 0.117337 1.386446 0.570138 0.074 Uiso 1 1 calc R U . . .
C2 C -0.0642(2) 1.3205(3) 0.51637(13) 0.0522(7) Uani 1 1 d . . . . .
H2A H -0.052497 1.419633 0.519711 0.063 Uiso 1 1 calc R U . . .
H2B H -0.105089 1.292424 0.548338 0.063 Uiso 1 1 calc R U . . .
C3 C -0.12672(17) 1.2929(3) 0.46144(14) 0.0536(8) Uani 1 1 d . . . . .
H3A H -0.182852 1.360059 0.457392 0.064 Uiso 1 1 calc R U . . .
H3B H -0.157633 1.201279 0.463174 0.064 Uiso 1 1 calc R U . . .
C4 C -0.06117(17) 1.3014(2) 0.40965(12) 0.0415(6) Uani 1 1 d . . . . .
H4A H -0.105322 1.291386 0.374866 0.050 Uiso 1 1 calc R U . . .
H4B H -0.027550 1.391396 0.408638 0.050 Uiso 1 1 calc R U . . .
C5 C -0.01958(16) 1.0538(2) 0.39357(9) 0.0303(5) Uani 1 1 d . . . . .
H5A H -0.080737 1.030269 0.414355 0.036 Uiso 1 1 calc R U . . .
H5B H 0.033627 0.984783 0.402722 0.036 Uiso 1 1 calc R U . . .
C6 C -0.04701(16) 1.0516(2) 0.32942(10) 0.0313(5) Uani 1 1 d . . . . .
C7 C 0.0072(2) 1.1295(3) 0.29097(12) 0.0555(8) Uani 1 1 d . . . . .
H7 H 0.061690 1.186101 0.304569 0.067 Uiso 1 1 calc R U . . .
C8 C -0.0184(2) 1.1245(4) 0.23257(12) 0.0689(9) Uani 1 1 d . . . . .
H8 H 0.018826 1.178053 0.207433 0.083 Uiso 1 1 calc R U . . .
C9 C -0.0983(2) 1.0412(4) 0.21119(12) 0.0602(8) Uani 1 1 d . . . . .
H9 H -0.114438 1.037014 0.171831 0.072 Uiso 1 1 calc R U . . .
C10 C -0.1540(2) 0.9640(3) 0.24895(12) 0.0524(7) Uani 1 1 d . . . . .
H10 H -0.208493 0.907789 0.235115 0.063 Uiso 1 1 calc R U . . .
C11 C -0.12874(19) 0.9700(3) 0.30768(11) 0.0394(6) Uani 1 1 d . . . . .
H11 H -0.167331 0.918386 0.332844 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3597(2) 1.0272(3) 0.57894(10) 0.0444(6) Uani 1 1 d . . . . .
H12A H 0.337519 1.122244 0.576999 0.067 Uiso 1 1 calc R U . . .
H12B H 0.431841 1.023161 0.591782 0.067 Uiso 1 1 calc R U . . .
H12C H 0.318609 0.977580 0.605470 0.067 Uiso 1 1 calc R U . . .
C13 C 0.38821(15) 0.8304(2) 0.51288(9) 0.0302(5) Uani 1 1 d . . . . .
H13A H 0.356321 0.762297 0.537166 0.036 Uiso 1 1 calc R U . . .
H13B H 0.462847 0.829490 0.521465 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3650(2) 0.7959(2) 0.45057(10) 0.0433(6) Uani 1 1 d . . . . .
H14A H 0.429316 0.787991 0.430670 0.052 Uiso 1 1 calc R U . . .
H14B H 0.328091 0.708240 0.447115 0.052 Uiso 1 1 calc R U . . .
C15 C 0.27669(16) 0.9095(2) 0.36406(9) 0.0279(5) Uani 1 1 d . . . . .
H15A H 0.231635 0.988101 0.355090 0.034 Uiso 1 1 calc R U . . .
H15B H 0.238921 0.825754 0.352933 0.034 Uiso 1 1 calc R U . . .
C16 C 0.37220(15) 0.9202(2) 0.32995(8) 0.0245(4) Uani 1 1 d . . . . .
C17 C 0.42430(16) 1.0435(2) 0.31431(9) 0.0277(5) Uani 1 1 d . . . . .
H17 H 0.403812 1.133496 0.322777 0.033 Uiso 1 1 calc R U . . .
C18 C 0.51262(16) 1.0066(2) 0.28368(9) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.559647 1.067859 0.268239 0.038 Uiso 1 1 calc R U . . .
C19 C 0.51683(16) 0.8599(2) 0.28066(9) 0.0317(5) Uani 1 1 d . . . . .
H19 H 0.567091 0.807778 0.262987 0.038 Uiso 1 1 calc R U . . .
C20 C 0.43042(16) 0.8068(2) 0.30949(9) 0.0284(5) Uani 1 1 d . . . . .
H20 H 0.414643 0.713379 0.314174 0.034 Uiso 1 1 calc R U . . .
C21 C 0.23047(19) 0.9247(3) 0.21012(11) 0.0472(7) Uani 1 1 d . . . . .
H21 H 0.171224 0.918570 0.231363 0.057 Uiso 1 1 calc R U . . .
C22 C 0.2874(2) 0.8123(3) 0.18920(11) 0.0454(6) Uani 1 1 d . . . . .
H22 H 0.271818 0.718939 0.194109 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3718(2) 0.8648(3) 0.15959(10) 0.0466(7) Uani 1 1 d . . . . .
H23 H 0.421840 0.812631 0.141755 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3667(2) 1.0108(3) 0.16189(10) 0.0522(7) Uani 1 1 d . . . . .
H24 H 0.412890 1.071959 0.145653 0.063 Uiso 1 1 calc R U . . .
C25 C 0.2791(2) 1.0483(3) 0.19319(11) 0.0514(7) Uani 1 1 d . . . . .
H25 H 0.257675 1.138117 0.201130 0.062 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 C21 2.033(2) . ?
Fe1 C16 2.034(2) . ?
Fe1 C22 2.035(2) . ?
Fe1 C20 2.036(2) . ?
Fe1 C25 2.038(2) . ?
Fe1 C24 2.038(2) . ?
Fe1 C23 2.041(2) . ?
Fe1 C17 2.041(2) . ?
Fe1 C18 2.043(2) . ?
Fe1 C19 2.043(2) . ?
P1 N1 1.5821(16) . ?
P1 N3 1.6288(17) . ?
P1 N4 1.6448(17) . ?
P1 N5 1.6491(18) . ?
P2 N1 1.5906(16) . ?
P2 N2 1.6160(18) . ?
P2 N7 1.6318(18) . ?
P2 N6 1.6354(17) . ?
P3 N3 1.5555(16) . ?
P3 N2 1.5613(18) . ?
P3 Cl1 2.0261(8) . ?
P3 Cl2 2.0315(7) . ?
N4 C5 1.468(3) . ?
N4 C4 1.475(3) . ?
N5 C1 1.454(3) . ?
N5 C2 1.464(3) . ?
N6 C14 1.441(3) . ?
N6 C15 1.460(3) . ?
N7 C12 1.420(3) . ?
N7 C13 1.436(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.499(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.507(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.517(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.383(3) . ?
C6 C11 1.387(3) . ?
C7 C8 1.383(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.503(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.498(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C20 1.420(3) . ?
C16 C17 1.421(3) . ?
C17 C18 1.415(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.416(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.421(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.407(4) . ?
C21 C25 1.410(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.408(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.409(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.418(4) . ?
C24 H24 0.9300 . ?
C25 H25 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
C21 Fe1 C16 106.31(10) . . ?
C21 Fe1 C22 40.48(10) . . ?
C16 Fe1 C22 121.87(10) . . ?
C21 Fe1 C20 121.89(10) . . ?
C16 Fe1 C20 40.85(8) . . ?
C22 Fe1 C20 107.01(10) . . ?
C21 Fe1 C25 40.54(11) . . ?
C16 Fe1 C25 122.19(10) . . ?
C22 Fe1 C25 68.04(11) . . ?
C20 Fe1 C25 158.10(11) . . ?
C21 Fe1 C24 68.19(11) . . ?
C16 Fe1 C24 159.19(11) . . ?
C22 Fe1 C24 67.84(11) . . ?
C20 Fe1 C24 159.19(11) . . ?
C25 Fe1 C24 40.70(12) . . ?
C21 Fe1 C23 68.28(10) . . ?
C16 Fe1 C23 158.15(10) . . ?
C22 Fe1 C23 40.42(10) . . ?
C20 Fe1 C23 122.64(10) . . ?
C25 Fe1 C23 68.34(11) . . ?
C24 Fe1 C23 40.42(12) . . ?
C21 Fe1 C17 122.81(10) . . ?
C16 Fe1 C17 40.81(8) . . ?
C22 Fe1 C17 158.48(10) . . ?
C20 Fe1 C17 68.22(8) . . ?
C25 Fe1 C17 108.11(10) . . ?
C24 Fe1 C17 124.00(11) . . ?
C23 Fe1 C17 159.83(10) . . ?
C21 Fe1 C18 159.35(11) . . ?
C16 Fe1 C18 68.78(8) . . ?
C22 Fe1 C18 159.16(10) . . ?
C20 Fe1 C18 68.33(9) . . ?
C25 Fe1 C18 123.86(11) . . ?
C24 Fe1 C18 108.87(10) . . ?
C23 Fe1 C18 123.67(10) . . ?
C17 Fe1 C18 40.56(9) . . ?
C21 Fe1 C19 158.25(11) . . ?
C16 Fe1 C19 68.91(8) . . ?
C22 Fe1 C19 122.73(10) . . ?
C20 Fe1 C19 40.78(8) . . ?
C25 Fe1 C19 159.87(11) . . ?
C24 Fe1 C19 123.65(11) . . ?
C23 Fe1 C19 107.83(10) . . ?
C17 Fe1 C19 68.27(9) . . ?
C18 Fe1 C19 40.56(9) . . ?
N1 P1 N3 115.08(8) . . ?
N1 P1 N4 111.31(9) . . ?
N3 P1 N4 107.32(9) . . ?
N1 P1 N5 109.39(9) . . ?
N3 P1 N5 108.22(10) . . ?
N4 P1 N5 104.99(10) . . ?
N1 P2 N2 112.50(9) . . ?
N1 P2 N7 112.96(11) . . ?
N2 P2 N7 111.76(11) . . ?
N1 P2 N6 112.82(9) . . ?
N2 P2 N6 111.63(10) . . ?
N7 P2 N6 93.87(9) . . ?
N3 P3 N2 121.79(9) . . ?
N3 P3 Cl1 109.25(7) . . ?
N2 P3 Cl1 107.27(8) . . ?
N3 P3 Cl2 108.62(7) . . ?
N2 P3 Cl2 108.71(7) . . ?
Cl1 P3 Cl2 98.74(3) . . ?
P1 N1 P2 127.40(11) . . ?
P3 N2 P2 121.80(11) . . ?
P3 N3 P1 119.14(10) . . ?
C5 N4 C4 114.66(16) . . ?
C5 N4 P1 121.62(14) . . ?
C4 N4 P1 113.03(15) . . ?
C1 N5 C2 112.4(2) . . ?
C1 N5 P1 115.27(16) . . ?
C2 N5 P1 123.25(17) . . ?
C14 N6 C15 120.02(17) . . ?
C14 N6 P2 114.97(15) . . ?
C15 N6 P2 123.44(14) . . ?
C12 N7 C13 120.50(19) . . ?
C12 N7 P2 124.37(17) . . ?
C13 N7 P2 115.13(15) . . ?
N5 C1 H1A 109.5 . . ?
N5 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N5 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 C2 C3 115.0(2) . . ?
N5 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
N5 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 112.06(19) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N4 C4 C3 110.3(2) . . ?
N4 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N4 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N4 C5 C6 110.94(18) . . ?
N4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C11 118.0(2) . . ?
C7 C6 C5 121.9(2) . . ?
C11 C6 C5 120.1(2) . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C6 C11 C10 121.2(2) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
N7 C12 H12A 109.5 . . ?
N7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 C14 108.10(17) . . ?
N7 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
N7 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N6 C14 C13 107.55(18) . . ?
N6 C14 H14A 110.2 . . ?
C13 C14 H14A 110.2 . . ?
N6 C14 H14B 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
N6 C15 C16 112.23(16) . . ?
N6 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N6 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C20 C16 C17 107.18(18) . . ?
C20 C16 C15 125.72(19) . . ?
C17 C16 C15 127.05(19) . . ?
C20 C16 Fe1 69.66(12) . . ?
C17 C16 Fe1 69.86(11) . . ?
C15 C16 Fe1 127.79(14) . . ?
C18 C17 C16 108.56(19) . . ?
C18 C17 Fe1 69.81(12) . . ?
C16 C17 Fe1 69.33(11) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
Fe1 C17 H17 126.7 . . ?
C17 C18 C19 108.05(19) . . ?
C17 C18 Fe1 69.63(12) . . ?
C19 C18 Fe1 69.73(12) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
Fe1 C18 H18 126.2 . . ?
C18 C19 C20 107.66(19) . . ?
C18 C19 Fe1 69.71(12) . . ?
C20 C19 Fe1 69.33(12) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 H19 126.2 . . ?
Fe1 C19 H19 126.4 . . ?
C16 C20 C19 108.54(19) . . ?
C16 C20 Fe1 69.49(12) . . ?
C19 C20 Fe1 69.89(12) . . ?
C16 C20 H20 125.7 . . ?
C19 C20 H20 125.7 . . ?
Fe1 C20 H20 126.5 . . ?
C22 C21 C25 107.9(2) . . ?
C22 C21 Fe1 69.82(13) . . ?
C25 C21 Fe1 69.93(14) . . ?
C22 C21 H21 126.0 . . ?
C25 C21 H21 126.0 . . ?
Fe1 C21 H21 125.8 . . ?
C21 C22 C23 108.6(3) . . ?
C21 C22 Fe1 69.70(13) . . ?
C23 C22 Fe1 70.02(13) . . ?
C21 C22 H22 125.7 . . ?
C23 C22 H22 125.7 . . ?
Fe1 C22 H22 126.2 . . ?
C22 C23 C24 107.6(2) . . ?
C22 C23 Fe1 69.56(13) . . ?
C24 C23 Fe1 69.69(14) . . ?
C22 C23 H23 126.2 . . ?
C24 C23 H23 126.2 . . ?
Fe1 C23 H23 126.1 . . ?
C23 C24 C25 108.3(3) . . ?
C23 C24 Fe1 69.88(14) . . ?
C25 C24 Fe1 69.65(15) . . ?
C23 C24 H24 125.9 . . ?
C25 C24 H24 125.9 . . ?
Fe1 C24 H24 126.2 . . ?
C21 C25 C24 107.6(3) . . ?
C21 C25 Fe1 69.54(14) . . ?
C24 C25 Fe1 69.65(15) . . ?
C21 C25 H25 126.2 . . ?
C24 C25 H25 126.2 . . ?
Fe1 C25 H25 126.2 . . ?

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
N3 P1 N1 P2 -11.55(17) . . . . ?
N4 P1 N1 P2 110.82(14) . . . . ?
N5 P1 N1 P2 -133.61(13) . . . . ?
N2 P2 N1 P1 4.95(17) . . . . ?
N7 P2 N1 P1 132.63(14) . . . . ?
N6 P2 N1 P1 -122.43(13) . . . . ?
N3 P3 N2 P2 -17.00(19) . . . . ?
Cl1 P3 N2 P2 -143.80(11) . . . . ?
Cl2 P3 N2 P2 110.34(12) . . . . ?
N1 P2 N2 P3 9.50(17) . . . . ?
N7 P2 N2 P3 -118.81(14) . . . . ?
N6 P2 N2 P3 137.51(13) . . . . ?
N2 P3 N3 P1 9.50(18) . . . . ?
Cl1 P3 N3 P1 135.41(10) . . . . ?
Cl2 P3 N3 P1 -117.88(10) . . . . ?
N1 P1 N3 P3 3.96(16) . . . . ?
N4 P1 N3 P3 -120.52(12) . . . . ?
N5 P1 N3 P3 126.65(12) . . . . ?
N1 P1 N4 C5 19.8(2) . . . . ?
N3 P1 N4 C5 146.55(17) . . . . ?
N5 P1 N4 C5 -98.45(18) . . . . ?
N1 P1 N4 C4 162.38(15) . . . . ?
N3 P1 N4 C4 -70.87(17) . . . . ?
N5 P1 N4 C4 44.12(18) . . . . ?
N1 P1 N5 C1 68.71(19) . . . . ?
N3 P1 N5 C1 -57.38(19) . . . . ?
N4 P1 N5 C1 -171.75(17) . . . . ?
N1 P1 N5 C2 -146.96(19) . . . . ?
N3 P1 N5 C2 86.9(2) . . . . ?
N4 P1 N5 C2 -27.4(2) . . . . ?
N1 P2 N6 C14 -122.08(17) . . . . ?
N2 P2 N6 C14 110.08(18) . . . . ?
N7 P2 N6 C14 -5.17(19) . . . . ?
N1 P2 N6 C15 72.25(18) . . . . ?
N2 P2 N6 C15 -55.59(18) . . . . ?
N7 P2 N6 C15 -170.83(18) . . . . ?
N1 P2 N7 C12 -61.2(3) . . . . ?
N2 P2 N7 C12 66.8(3) . . . . ?
N6 P2 N7 C12 -178.0(2) . . . . ?
N1 P2 N7 C13 118.60(18) . . . . ?
N2 P2 N7 C13 -113.33(19) . . . . ?
N6 P2 N7 C13 1.8(2) . . . . ?
C1 N5 C2 C3 174.6(2) . . . . ?
P1 N5 C2 C3 29.4(3) . . . . ?
N5 C2 C3 C4 -44.8(3) . . . . ?
C5 N4 C4 C3 79.7(2) . . . . ?
P1 N4 C4 C3 -65.6(2) . . . . ?
C2 C3 C4 N4 64.4(3) . . . . ?
C4 N4 C5 C6 69.2(2) . . . . ?
P1 N4 C5 C6 -148.79(16) . . . . ?
N4 C5 C6 C7 33.3(3) . . . . ?
N4 C5 C6 C11 -146.5(2) . . . . ?
C11 C6 C7 C8 -0.9(4) . . . . ?
C5 C6 C7 C8 179.2(3) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C7 C6 C11 C10 1.5(4) . . . . ?
C5 C6 C11 C10 -178.6(2) . . . . ?
C9 C10 C11 C6 -0.8(4) . . . . ?
C12 N7 C13 C14 -178.4(2) . . . . ?
P2 N7 C13 C14 1.8(3) . . . . ?
C15 N6 C14 C13 172.95(18) . . . . ?
P2 N6 C14 C13 6.8(3) . . . . ?
N7 C13 C14 N6 -5.1(3) . . . . ?
C14 N6 C15 C16 -61.0(3) . . . . ?
P2 N6 C15 C16 104.00(19) . . . . ?
N6 C15 C16 C20 90.0(2) . . . . ?
N6 C15 C16 C17 -86.8(2) . . . . ?
N6 C15 C16 Fe1 -179.10(14) . . . . ?
C20 C16 C17 C18 1.0(2) . . . . ?
C15 C16 C17 C18 178.31(19) . . . . ?
Fe1 C16 C17 C18 -58.94(14) . . . . ?
C20 C16 C17 Fe1 59.94(14) . . . . ?
C15 C16 C17 Fe1 -122.7(2) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
Fe1 C17 C18 C19 -59.36(14) . . . . ?
C16 C17 C18 Fe1 58.65(14) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
Fe1 C18 C19 C20 -59.15(14) . . . . ?
C17 C18 C19 Fe1 59.30(14) . . . . ?
C17 C16 C20 C19 -0.9(2) . . . . ?
C15 C16 C20 C19 -178.27(18) . . . . ?
Fe1 C16 C20 C19 59.16(14) . . . . ?
C17 C16 C20 Fe1 -60.07(14) . . . . ?
C15 C16 C20 Fe1 122.6(2) . . . . ?
C18 C19 C20 C16 0.5(2) . . . . ?
Fe1 C19 C20 C16 -58.92(14) . . . . ?
C18 C19 C20 Fe1 59.40(14) . . . . ?
C25 C21 C22 C23 0.4(3) . . . . ?
Fe1 C21 C22 C23 -59.40(16) . . . . ?
C25 C21 C22 Fe1 59.78(16) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
Fe1 C22 C23 C24 -59.58(16) . . . . ?
C21 C22 C23 Fe1 59.20(16) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
Fe1 C23 C24 C25 -59.27(17) . . . . ?
C22 C23 C24 Fe1 59.49(16) . . . . ?
C22 C21 C25 C24 -0.2(3) . . . . ?
Fe1 C21 C25 C24 59.48(17) . . . . ?
C22 C21 C25 Fe1 -59.72(16) . . . . ?
C23 C24 C25 C21 0.0(3) . . . . ?
Fe1 C24 C25 C21 -59.40(17) . . . . ?
C23 C24 C25 Fe1 59.41(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C13 H13B N2 0.9700 2.5200 3.482(3) 175.00 3_676 yes
C3 H3B Cg1 0.9700 2.9600 3.682(3) 132.00 3_556 yes
C12 H12B Cg2 0.9600 2.8400 3.592(3) 136.00 3_656 yes

_iucr_geom_hbonds_special_details 
;
Cg1 and Cg2 are the centroids of the (P2/N6/N7/C13/C14) and (C16---C20) rings.
;

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.062

