# 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 2022

####################################################################### 
# 
# 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 2171510'
loop_
_audit_author_name
_audit_author_address
'Tuncer Hokelek'
;Hacettepe University
Turkey
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2022-08-30 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         'C31 H36 Cl3 Fe N7 O3 P4'
_chemical_formula_sum            'C31 H36 Cl3 Fe N7 O3 P4'
_chemical_formula_weight         840.75

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'
O O 0.0110 0.0060 '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                   10.8784(7)
_cell_length_b                   11.6578(8)
_cell_length_c                   14.9903(10)
_cell_angle_alpha                87.910(4)
_cell_angle_beta                 79.914(3)
_cell_angle_gamma                69.632(3)
_cell_volume                     1754.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.94

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      172(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            29434
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.380
_diffrn_reflns_theta_max         27.482
_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             8017
_reflns_number_gt                7367
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 1999) 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)+(0.0367P)²+1.0924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8017
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0716
_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 0.34642(2) 0.17320(2) 0.64608(2) 0.01900(6) Uani 1 1 d . . . . .
P1 P 0.58330(4) -0.39126(4) 0.73257(3) 0.02021(9) Uani 1 1 d . . . . .
P2 P 0.52852(4) -0.20563(4) 0.86010(3) 0.01724(8) Uani 1 1 d . . . . .
P3 P 0.78717(4) -0.17962(4) 0.80313(2) 0.01618(8) Uani 1 1 d . . . . .
P4 P 0.83850(4) -0.37377(4) 0.67180(3) 0.01857(8) Uani 1 1 d . . . . .
Cl1 Cl 0.61225(5) -0.57125(4) 0.74334(3) 0.03524(11) Uani 1 1 d . . . . .
Cl2 Cl 0.50516(4) -0.21126(4) 0.99944(3) 0.03030(10) Uani 1 1 d . . . . .
Cl3 Cl 0.96920(4) -0.54609(4) 0.66955(3) 0.02978(9) Uani 1 1 d . . . . .
O1 O 0.45755(11) -0.33833(12) 0.68600(8) 0.0264(3) Uani 1 1 d . . . . .
O2 O 1.09806(13) -0.43773(12) 0.83680(9) 0.0305(3) Uani 1 1 d . . . . .
H2 H 1.033(2) -0.402(2) 0.8221(16) 0.039(7) Uiso 1 1 d . . . . .
O3 O 0.88667(11) -0.32325(11) 0.57725(7) 0.0235(2) Uani 1 1 d . . . . .
N1 N 0.69888(14) -0.37510(14) 0.66004(9) 0.0254(3) Uani 1 1 d . . . . .
N2 N 0.56079(13) -0.34467(12) 0.83338(9) 0.0203(3) Uani 1 1 d . . . . .
N3 N 0.62907(13) -0.13834(12) 0.82569(9) 0.0217(3) Uani 1 1 d . . . . .
N4 N 0.86389(12) -0.31016(12) 0.75354(8) 0.0187(3) Uani 1 1 d . . . . .
N5 N 0.38304(12) -0.12224(12) 0.83667(9) 0.0203(3) Uani 1 1 d . . . . .
N6 N 0.85849(13) -0.18318(12) 0.89249(9) 0.0198(3) Uani 1 1 d . . . . .
N7 N 0.82824(14) -0.07336(12) 0.74278(9) 0.0219(3) Uani 1 1 d . . . . .
C1 C 0.32739(16) -0.33872(17) 0.73268(12) 0.0277(4) Uani 1 1 d . . . . .
H1A H 0.340299 -0.396648 0.781303 0.033 Uiso 1 1 calc R U . . .
H1B H 0.284544 -0.365826 0.690336 0.033 Uiso 1 1 calc R U . . .
C2 C 0.23758(16) -0.21427(17) 0.77145(12) 0.0282(4) Uani 1 1 d . . . . .
H2A H 0.147544 -0.215242 0.786739 0.034 Uiso 1 1 calc R U . . .
H2B H 0.237782 -0.154917 0.724414 0.034 Uiso 1 1 calc R U . . .
C3 C 0.27217(15) -0.16993(16) 0.85498(11) 0.0250(3) Uani 1 1 d . . . . .
H3A H 0.193650 -0.105996 0.885650 0.030 Uiso 1 1 calc R U . . .
H3B H 0.294679 -0.237326 0.896104 0.030 Uiso 1 1 calc R U . . .
C4 C 0.34977(16) 0.00822(14) 0.81733(10) 0.0213(3) Uani 1 1 d . . . . .
H4A H 0.425054 0.032597 0.822148 0.026 Uiso 1 1 calc R U . . .
H4B H 0.275063 0.055479 0.862231 0.026 Uiso 1 1 calc R U . . .
C5 C 0.31482(15) 0.03667(14) 0.72441(10) 0.0189(3) Uani 1 1 d . . . . .
C6 C 0.40102(17) -0.01239(14) 0.64152(11) 0.0233(3) Uani 1 1 d . . . . .
H6 H 0.487269 -0.068608 0.635680 0.028 Uiso 1 1 calc R U . . .
C7 C 0.33255(19) 0.03938(16) 0.56916(11) 0.0282(4) Uani 1 1 d . . . . .
H7 H 0.366411 0.022966 0.507746 0.034 Uiso 1 1 calc R U . . .
C8 C 0.20384(18) 0.12028(17) 0.60651(12) 0.0283(4) Uani 1 1 d . . . . .
H8 H 0.138776 0.166629 0.574051 0.034 Uiso 1 1 calc R U . . .
C9 C 0.19192(16) 0.11794(15) 0.70267(11) 0.0228(3) Uani 1 1 d . . . . .
H9 H 0.117129 0.161714 0.744076 0.027 Uiso 1 1 calc R U . . .
C10 C 0.51616(18) 0.21286(17) 0.63891(14) 0.0320(4) Uani 1 1 d . . . . .
H10 H 0.602014 0.156441 0.635208 0.038 Uiso 1 1 calc R U . . .
C11 C 0.45195(19) 0.26349(17) 0.56464(14) 0.0337(4) Uani 1 1 d . . . . .
H11 H 0.488060 0.245897 0.503614 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3239(2) 0.34507(17) 0.59979(15) 0.0372(4) Uani 1 1 d . . . . .
H12 H 0.260616 0.390844 0.565850 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3079(2) 0.34567(17) 0.69483(16) 0.0383(5) Uani 1 1 d . . . . .
H13 H 0.232511 0.392068 0.734646 0.046 Uiso 1 1 calc R U . . .
C14 C 0.42666(19) 0.26328(17) 0.71937(14) 0.0337(4) Uani 1 1 d . . . . .
H14 H 0.442816 0.245527 0.778120 0.040 Uiso 1 1 calc R U . . .
C15 C 0.86117(15) -0.28291(15) 0.95675(10) 0.0218(3) Uani 1 1 d . . . . .
H15A H 0.840044 -0.345859 0.928769 0.026 Uiso 1 1 calc R U . . .
H15B H 0.794319 -0.251066 1.010320 0.026 Uiso 1 1 calc R U . . .
C16 C 0.99639(16) -0.33773(14) 0.98371(11) 0.0215(3) Uani 1 1 d . . . . .
C17 C 1.0155(2) -0.31794(18) 1.07038(12) 0.0327(4) Uani 1 1 d . . . . .
H17 H 0.943529 -0.270317 1.112152 0.039 Uiso 1 1 calc R U . . .
C18 C 1.1397(2) -0.36766(19) 1.09595(14) 0.0385(4) Uani 1 1 d . . . . .
H18 H 1.150903 -0.351782 1.153789 0.046 Uiso 1 1 calc R U . . .
C19 C 1.24609(19) -0.44049(18) 1.03530(14) 0.0350(4) Uani 1 1 d . . . . .
H19 H 1.329457 -0.474033 1.052116 0.042 Uiso 1 1 calc R U . . .
C20 C 1.22928(17) -0.46390(16) 0.94942(13) 0.0302(4) Uani 1 1 d . . . . .
H20 H 1.300934 -0.514901 0.909098 0.036 Uiso 1 1 calc R U . . .
C21 C 1.10547(16) -0.41147(15) 0.92290(11) 0.0229(3) Uani 1 1 d . . . . .
C22 C 0.83507(18) -0.06453(16) 0.93638(12) 0.0286(4) Uani 1 1 d . . . . .
H22A H 0.889047 -0.077551 0.983445 0.034 Uiso 1 1 calc R U . . .
H22B H 0.742363 -0.030064 0.964909 0.034 Uiso 1 1 calc R U . . .
C23 C 0.8682(2) 0.02565(17) 0.86984(14) 0.0337(4) Uani 1 1 d . . . . .
H23A H 0.963381 -0.003820 0.847615 0.040 Uiso 1 1 calc R U . . .
H23B H 0.845216 0.103616 0.901157 0.040 Uiso 1 1 calc R U . . .
C24 C 0.79559(18) 0.04495(15) 0.78978(12) 0.0282(4) Uani 1 1 d . . . . .
H24A H 0.700293 0.080009 0.810760 0.034 Uiso 1 1 calc R U . . .
H24B H 0.822087 0.101369 0.748344 0.034 Uiso 1 1 calc R U . . .
C25 C 0.83260(16) -0.07679(15) 0.64425(11) 0.0233(3) Uani 1 1 d . . . . .
H25A H 0.813690 0.005505 0.621645 0.028 Uiso 1 1 calc R U . . .
H25B H 0.764168 -0.106389 0.631724 0.028 Uiso 1 1 calc R U . . .
C26 C 0.96631(15) -0.15829(15) 0.59523(10) 0.0212(3) Uani 1 1 d . . . . .
C27 C 1.07227(17) -0.11469(16) 0.57763(11) 0.0256(3) Uani 1 1 d . . . . .
H27 H 1.059034 -0.035327 0.596054 0.031 Uiso 1 1 calc R U . . .
C28 C 1.19657(18) -0.18711(19) 0.53335(12) 0.0317(4) Uani 1 1 d . . . . .
H28 H 1.266032 -0.156511 0.522912 0.038 Uiso 1 1 calc R U . . .
C29 C 1.21780(17) -0.30482(18) 0.50459(12) 0.0311(4) Uani 1 1 d . . . . .
H29 H 1.301196 -0.353072 0.474289 0.037 Uiso 1 1 calc R U . . .
C30 C 1.11469(17) -0.35086(16) 0.52095(11) 0.0255(3) Uani 1 1 d . . . . .
H30 H 1.127931 -0.429934 0.501849 0.031 Uiso 1 1 calc R U . . .
C31 C 0.99151(15) -0.27701(16) 0.56628(10) 0.0213(3) Uani 1 1 d . . . . .






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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C14 2.0322(18) . ?
Fe1 C5 2.0330(15) . ?
Fe1 C6 2.0347(16) . ?
Fe1 C7 2.0352(17) . ?
Fe1 C8 2.0379(17) . ?
Fe1 C10 2.0386(17) . ?
Fe1 C13 2.0410(18) . ?
Fe1 C12 2.0428(18) . ?
Fe1 C11 2.0428(18) . ?
P1 O1 1.5667(12) . ?
P1 N1 1.5716(14) . ?
P1 N2 1.5737(14) . ?
P1 Cl1 2.0151(6) . ?
P2 N3 1.5646(13) . ?
P2 N2 1.5853(14) . ?
P2 N5 1.6346(13) . ?
P2 Cl2 2.0609(6) . ?
P3 N3 1.5925(13) . ?
P3 N4 1.5957(13) . ?
P3 N7 1.6475(13) . ?
P3 N6 1.6540(13) . ?
P4 N1 1.5648(14) . ?
P4 N4 1.5668(13) . ?
P4 O3 1.5887(12) . ?
P4 Cl3 2.0144(6) . ?
O1 C1 1.4669(19) . ?
O2 C21 1.359(2) . ?
O2 H2 0.75(2) . ?
O3 C31 1.4050(18) . ?
N5 C4 1.466(2) . ?
N5 C3 1.4761(19) . ?
N6 C22 1.474(2) . ?
N6 C15 1.478(2) . ?
N7 C25 1.471(2) . ?
N7 C24 1.472(2) . ?
C1 C2 1.508(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C2 1.524(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C4 1.503(2) . ?
C6 C7 1.421(2) . ?
C6 C5 1.422(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C7 1.417(3) . ?
C8 H8 0.9300 . ?
C9 C8 1.425(2) . ?
C9 C5 1.428(2) . ?
C9 Fe1 2.0429(16) . ?
C9 H9 0.9300 . ?
C10 C14 1.411(3) . ?
C10 C11 1.419(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C11 1.407(3) . ?
C12 H12 0.9300 . ?
C13 C12 1.405(3) . ?
C13 C14 1.416(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C15 1.507(2) . ?
C17 C18 1.389(3) . ?
C17 C16 1.391(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C20 1.394(2) . ?
C21 C16 1.395(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.514(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C23 1.518(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.508(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.385(2) . ?
C26 C27 1.396(2) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C28 1.382(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(2) . ?
C30 C29 1.385(2) . ?
C30 H30 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
C14 Fe1 C5 106.83(7) . . ?
C14 Fe1 C6 123.04(8) . . ?
C5 Fe1 C6 40.91(6) . . ?
C14 Fe1 C7 159.65(8) . . ?
C5 Fe1 C7 68.90(6) . . ?
C6 Fe1 C7 40.86(7) . . ?
C14 Fe1 C8 158.16(8) . . ?
C5 Fe1 C8 69.13(6) . . ?
C6 Fe1 C8 68.80(7) . . ?
C7 Fe1 C8 40.72(8) . . ?
C14 Fe1 C10 40.55(8) . . ?
C5 Fe1 C10 121.46(7) . . ?
C6 Fe1 C10 107.06(7) . . ?
C7 Fe1 C10 123.44(8) . . ?
C8 Fe1 C10 159.91(8) . . ?
C14 Fe1 C13 40.67(8) . . ?
C5 Fe1 C13 123.55(8) . . ?
C6 Fe1 C13 159.87(8) . . ?
C7 Fe1 C13 158.13(8) . . ?
C8 Fe1 C13 122.49(8) . . ?
C10 Fe1 C13 68.11(8) . . ?
C14 Fe1 C12 68.11(8) . . ?
C5 Fe1 C12 160.15(8) . . ?
C6 Fe1 C12 158.00(8) . . ?
C7 Fe1 C12 122.57(8) . . ?
C8 Fe1 C12 108.02(8) . . ?
C10 Fe1 C12 68.03(8) . . ?
C13 Fe1 C12 40.24(9) . . ?
C14 Fe1 C11 68.29(8) . . ?
C5 Fe1 C11 157.61(7) . . ?
C6 Fe1 C11 122.05(7) . . ?
C7 Fe1 C11 107.65(8) . . ?
C8 Fe1 C11 123.59(8) . . ?
C10 Fe1 C11 40.69(8) . . ?
C13 Fe1 C11 67.90(8) . . ?
C12 Fe1 C11 40.29(8) . . ?
C14 Fe1 C9 122.14(7) . . ?
C5 Fe1 C9 41.02(6) . . ?
C6 Fe1 C9 68.66(7) . . ?
C7 Fe1 C9 68.52(7) . . ?
C8 Fe1 C9 40.86(7) . . ?
C10 Fe1 C9 157.73(7) . . ?
C13 Fe1 C9 107.96(7) . . ?
C12 Fe1 C9 124.09(7) . . ?
C11 Fe1 C9 160.14(7) . . ?
O1 P1 N1 103.79(7) . . ?
O1 P1 N2 114.13(7) . . ?
N1 P1 N2 120.59(7) . . ?
O1 P1 Cl1 104.53(5) . . ?
N1 P1 Cl1 108.65(6) . . ?
N2 P1 Cl1 104.06(5) . . ?
N3 P2 N2 121.38(7) . . ?
N3 P2 N5 108.27(7) . . ?
N2 P2 N5 109.93(7) . . ?
N3 P2 Cl2 108.38(6) . . ?
N2 P2 Cl2 101.66(5) . . ?
N5 P2 Cl2 106.08(5) . . ?
N3 P3 N4 116.33(7) . . ?
N3 P3 N7 108.82(7) . . ?
N4 P3 N7 109.80(7) . . ?
N3 P3 N6 114.23(7) . . ?
N4 P3 N6 105.08(7) . . ?
N7 P3 N6 101.53(7) . . ?
N1 P4 N4 124.26(7) . . ?
N1 P4 O3 101.87(7) . . ?
N4 P4 O3 111.98(7) . . ?
N1 P4 Cl3 110.23(6) . . ?
N4 P4 Cl3 103.78(5) . . ?
O3 P4 Cl3 102.96(5) . . ?
C1 O1 P1 120.46(10) . . ?
C21 O2 H2 114.4(18) . . ?
C31 O3 P4 121.03(9) . . ?
P4 N1 P1 129.91(9) . . ?
P1 N2 P2 122.88(8) . . ?
P2 N3 P3 134.42(9) . . ?
P4 N4 P3 132.36(9) . . ?
C4 N5 C3 117.29(12) . . ?
C4 N5 P2 121.89(10) . . ?
C3 N5 P2 119.41(11) . . ?
C22 N6 C15 113.92(13) . . ?
C22 N6 P3 116.81(11) . . ?
C15 N6 P3 117.43(10) . . ?
C25 N7 C24 119.38(13) . . ?
C25 N7 P3 117.89(11) . . ?
C24 N7 P3 116.22(11) . . ?
O1 C1 C2 112.41(14) . . ?
O1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 C3 116.50(14) . . ?
C1 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C3 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
N5 C3 C2 115.09(13) . . ?
N5 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
N5 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N5 C4 C5 112.12(13) . . ?
N5 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N5 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C9 107.60(14) . . ?
C6 C5 C4 125.36(14) . . ?
C9 C5 C4 127.03(14) . . ?
C6 C5 Fe1 69.61(9) . . ?
C9 C5 Fe1 69.86(9) . . ?
C4 C5 Fe1 125.20(11) . . ?
C7 C6 C5 108.14(15) . . ?
C7 C6 Fe1 69.59(9) . . ?
C5 C6 Fe1 69.48(9) . . ?
C7 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
Fe1 C6 H6 126.6 . . ?
C8 C7 C6 108.36(15) . . ?
C8 C7 Fe1 69.74(10) . . ?
C6 C7 Fe1 69.55(9) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 126.5 . . ?
C7 C8 C9 107.78(15) . . ?
C7 C8 Fe1 69.54(10) . . ?
C9 C8 Fe1 69.76(9) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C5 108.11(15) . . ?
C8 C9 Fe1 69.38(9) . . ?
C5 C9 Fe1 69.12(9) . . ?
C8 C9 H9 125.9 . . ?
C5 C9 H9 125.9 . . ?
Fe1 C9 H9 127.1 . . ?
C14 C10 C11 107.88(17) . . ?
C14 C10 Fe1 69.48(10) . . ?
C11 C10 Fe1 69.82(10) . . ?
C14 C10 H10 126.1 . . ?
C11 C10 H10 126.1 . . ?
Fe1 C10 H10 126.2 . . ?
C12 C11 C10 107.79(18) . . ?
C12 C11 Fe1 69.86(10) . . ?
C10 C11 Fe1 69.50(10) . . ?
C12 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
Fe1 C11 H11 126.1 . . ?
C13 C12 C11 108.43(18) . . ?
C13 C12 Fe1 69.82(11) . . ?
C11 C12 Fe1 69.86(10) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
Fe1 C12 H12 126.1 . . ?
C12 C13 C14 108.02(17) . . ?
C12 C13 Fe1 69.95(11) . . ?
C14 C13 Fe1 69.33(10) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Fe1 C13 H13 126.3 . . ?
C10 C14 C13 107.88(18) . . ?
C10 C14 Fe1 69.97(10) . . ?
C13 C14 Fe1 70.00(11) . . ?
C10 C14 H14 126.1 . . ?
C13 C14 H14 126.1 . . ?
Fe1 C14 H14 125.6 . . ?
N6 C15 C16 110.61(13) . . ?
N6 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C21 118.11(15) . . ?
C17 C16 C15 120.97(15) . . ?
C21 C16 C15 120.92(14) . . ?
C18 C17 C16 121.51(18) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 119.63(18) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.09(17) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.32(17) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
O2 C21 C20 116.54(16) . . ?
O2 C21 C16 123.15(15) . . ?
C20 C21 C16 120.31(16) . . ?
N6 C22 C23 112.32(14) . . ?
N6 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N6 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 112.96(15) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N7 C24 C23 109.32(14) . . ?
N7 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
N7 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
N7 C25 C26 111.87(13) . . ?
N7 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
N7 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C31 C26 C27 116.91(15) . . ?
C31 C26 C25 123.35(14) . . ?
C27 C26 C25 119.74(15) . . ?
C28 C27 C26 121.35(17) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 120.17(16) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.92(16) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 118.82(17) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C26 C31 C30 122.82(15) . . ?
C26 C31 O3 119.39(14) . . ?
C30 C31 O3 117.65(15) . . ?




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 P3 N6 C22 -68.33(14) . . . . ?
N4 P3 N6 C22 163.00(12) . . . . ?
N7 P3 N6 C22 48.60(13) . . . . ?
N3 P3 N6 C15 72.40(13) . . . . ?
N4 P3 N6 C15 -56.28(12) . . . . ?
N7 P3 N6 C15 -170.67(11) . . . . ?
O1 P1 N2 P2 -64.50(11) . . . . ?
N1 P1 N2 P2 60.14(13) . . . . ?
Cl1 P1 N2 P2 -177.79(8) . . . . ?
N3 P2 N2 P1 -61.85(12) . . . . ?
N5 P2 N2 P1 65.87(11) . . . . ?
Cl2 P2 N2 P1 177.94(8) . . . . ?
N1 P4 O3 C31 163.14(12) . . . . ?
N4 P4 O3 C31 28.29(14) . . . . ?
Cl3 P4 O3 C31 -82.59(12) . . . . ?
N3 P2 N5 C4 -19.16(14) . . . . ?
N2 P2 N5 C4 -153.83(12) . . . . ?
Cl2 P2 N5 C4 97.00(12) . . . . ?
N3 P2 N5 C3 174.79(12) . . . . ?
N2 P2 N5 C3 40.12(14) . . . . ?
Cl2 P2 N5 C3 -69.05(13) . . . . ?
N3 P3 N7 C25 -83.96(13) . . . . ?
N4 P3 N7 C25 44.41(13) . . . . ?
N6 P3 N7 C25 155.24(11) . . . . ?
N3 P3 N7 C24 67.62(13) . . . . ?
N4 P3 N7 C24 -164.02(11) . . . . ?
N6 P3 N7 C24 -53.19(13) . . . . ?
N1 P1 O1 C1 179.11(13) . . . . ?
N2 P1 O1 C1 -47.72(14) . . . . ?
Cl1 P1 O1 C1 65.30(13) . . . . ?
C24 N7 C25 C26 122.32(16) . . . . ?
P3 N7 C25 C26 -87.03(15) . . . . ?
C15 N6 C22 C23 165.07(14) . . . . ?
P3 N6 C22 C23 -52.86(18) . . . . ?
N7 C25 C26 C31 99.71(17) . . . . ?
N7 C25 C26 C27 -79.89(18) . . . . ?
N1 P4 N4 P3 -45.00(15) . . . . ?
O3 P4 N4 P3 77.91(12) . . . . ?
Cl3 P4 N4 P3 -171.73(10) . . . . ?
N3 P3 N4 P4 44.98(14) . . . . ?
N7 P3 N4 P4 -79.13(12) . . . . ?
N6 P3 N4 P4 172.39(11) . . . . ?
C4 N5 C3 C2 88.47(18) . . . . ?
P2 N5 C3 C2 -104.84(15) . . . . ?
C7 C6 C5 C9 0.75(18) . . . . ?
Fe1 C6 C5 C9 59.79(11) . . . . ?
C7 C6 C5 C4 -178.40(15) . . . . ?
Fe1 C6 C5 C4 -119.36(15) . . . . ?
C7 C6 C5 Fe1 -59.04(11) . . . . ?
C8 C9 C5 C6 -1.05(18) . . . . ?
Fe1 C9 C5 C6 -59.63(11) . . . . ?
C8 C9 C5 C4 178.07(15) . . . . ?
Fe1 C9 C5 C4 119.50(16) . . . . ?
C8 C9 C5 Fe1 58.58(11) . . . . ?
C31 C30 C29 C28 0.0(3) . . . . ?
C27 C26 C31 C30 -0.7(2) . . . . ?
C25 C26 C31 C30 179.72(14) . . . . ?
C27 C26 C31 O3 -176.19(13) . . . . ?
C25 C26 C31 O3 4.2(2) . . . . ?
C29 C30 C31 C26 0.7(2) . . . . ?
C29 C30 C31 O3 176.32(14) . . . . ?
P4 O3 C31 C26 -80.95(16) . . . . ?
P4 O3 C31 C30 103.30(15) . . . . ?
C3 N5 C4 C5 -73.56(17) . . . . ?
P2 N5 C4 C5 120.10(13) . . . . ?
C6 C5 C4 N5 -60.9(2) . . . . ?
C9 C5 C4 N5 120.15(17) . . . . ?
Fe1 C5 C4 N5 -149.60(11) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C18 C17 C16 C21 1.2(3) . . . . ?
C18 C17 C16 C15 -179.81(17) . . . . ?
O2 C21 C16 C17 179.50(16) . . . . ?
C20 C21 C16 C17 0.4(2) . . . . ?
O2 C21 C16 C15 0.5(2) . . . . ?
C20 C21 C16 C15 -178.51(15) . . . . ?
C14 C13 C12 C11 -0.3(2) . . . . ?
Fe1 C13 C12 C11 -59.39(13) . . . . ?
C14 C13 C12 Fe1 59.08(13) . . . . ?
P1 O1 C1 C2 103.06(15) . . . . ?
C22 N6 C15 C16 -82.58(16) . . . . ?
P3 N6 C15 C16 135.60(12) . . . . ?
C17 C16 C15 N6 108.72(17) . . . . ?
C21 C16 C15 N6 -72.35(18) . . . . ?
C5 C9 C8 C7 0.95(19) . . . . ?
Fe1 C9 C8 C7 59.37(12) . . . . ?
C5 C9 C8 Fe1 -58.41(11) . . . . ?
C9 C8 C7 C6 -0.49(19) . . . . ?
Fe1 C8 C7 C6 59.01(12) . . . . ?
C9 C8 C7 Fe1 -59.51(11) . . . . ?
C5 C6 C7 C8 -0.16(19) . . . . ?
Fe1 C6 C7 C8 -59.13(12) . . . . ?
C5 C6 C7 Fe1 58.97(11) . . . . ?
C31 C26 C27 C28 -0.1(2) . . . . ?
C25 C26 C27 C28 179.58(15) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
N2 P2 N3 P3 -32.67(16) . . . . ?
N5 P2 N3 P3 -161.12(12) . . . . ?
Cl2 P2 N3 P3 84.22(13) . . . . ?
N4 P3 N3 P2 39.44(15) . . . . ?
N7 P3 N3 P2 164.04(12) . . . . ?
N6 P3 N3 P2 -83.31(14) . . . . ?
C25 N7 C24 C23 -148.33(15) . . . . ?
P3 N7 C24 C23 60.54(17) . . . . ?
N4 P4 N1 P1 -40.00(17) . . . . ?
O3 P4 N1 P1 -167.30(12) . . . . ?
Cl3 P4 N1 P1 83.93(12) . . . . ?
O1 P1 N1 P4 160.51(12) . . . . ?
N2 P1 N1 P4 31.15(16) . . . . ?
Cl1 P1 N1 P4 -88.68(12) . . . . ?
O1 C1 C2 C3 -72.84(18) . . . . ?
N5 C3 C2 C1 78.32(19) . . . . ?
N6 C22 C23 C24 54.7(2) . . . . ?
N7 C24 C23 C22 -57.8(2) . . . . ?
C30 C29 C28 C27 -0.7(3) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
C11 C10 C14 C13 -0.5(2) . . . . ?
Fe1 C10 C14 C13 -59.99(12) . . . . ?
C11 C10 C14 Fe1 59.48(13) . . . . ?
C12 C13 C14 C10 0.5(2) . . . . ?
Fe1 C13 C14 C10 59.97(12) . . . . ?
C12 C13 C14 Fe1 -59.46(13) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
O2 C21 C20 C19 179.00(16) . . . . ?
C16 C21 C20 C19 -1.9(2) . . . . ?
C13 C12 C11 C10 0.0(2) . . . . ?
Fe1 C12 C11 C10 -59.37(13) . . . . ?
C13 C12 C11 Fe1 59.36(13) . . . . ?
C14 C10 C11 C12 0.3(2) . . . . ?
Fe1 C10 C11 C12 59.59(13) . . . . ?
C14 C10 C11 Fe1 -59.27(12) . . . . ?

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)
#
O2 H2 N4 0.75(2) 2.19(2) 2.933(2) 169(2) . yes
C13 H13 O2 0.9300 2.42 3.285(3) 156.00 1_465 yes
C2 H2B Cg1 0.9700 2.90 3.794(2) 153.00 1_555 yes


_refine_diff_density_max         0.429
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.056

