# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2176904'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Rybarczyk-Pirek'
;University of Lodz
Poland
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H35 Cl2 F6 Fe2 O2 P3'
_chemical_formula_weight         961.21

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.2746(9)
_cell_length_b                   10.8531(7)
_cell_length_c                   27.8509(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.081(7)
_cell_angle_gamma                90
_cell_volume                     4011.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2191
_cell_measurement_theta_min      2.7960
_cell_measurement_theta_max      25.0650

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4052
_diffrn_reflns_number            16129
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.654
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             7045
_reflns_number_gt                4285
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1504P)²+39.6830P] 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         7045
_refine_ls_number_parameters     515
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.1159
_refine_ls_wR_factor_ref         0.3366
_refine_ls_wR_factor_gt          0.3093
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.0724(4) 0.7509(4) 0.09074(17) 0.0747(13) Uani 1 1 d . . . . .
Cl2 Cl 0.1156(4) 0.9596(4) 0.02874(15) 0.0712(12) Uani 1 1 d . . . . .
C10 C 0.0343(14) 0.9075(17) 0.0760(7) 0.079(5) Uani 1 1 d . . . . .
H101 H -0.0355 0.9091 0.0652 0.095 Uiso 1 1 calc R U . . .
H102 H 0.0416 0.9602 0.1040 0.095 Uiso 1 1 calc R U . . .
F6 F 0.6069(6) 0.7009(7) 0.0618(3) 0.066(2) Uani 1 1 d . . . . .
F1 F 0.7694(7) 0.6961(9) 0.0815(4) 0.083(3) Uani 1 1 d . . . . .
F2 F 0.6788(6) 0.8570(8) 0.1018(3) 0.061(2) Uani 1 1 d . . . . .
F4 F 0.7208(8) 0.7128(9) 0.0063(3) 0.079(3) Uani 1 1 d . . . . .
F5 F 0.7930(7) 0.8730(10) 0.0449(4) 0.087(3) Uani 1 1 d . . . . .
F3 F 0.6278(7) 0.8811(7) 0.0249(3) 0.058(2) Uani 1 1 d . . . . .
Fe2 Fe 0.32132(12) 0.48147(14) 0.16091(5) 0.0254(4) Uani 1 1 d . . . . .
Fe1 Fe 0.65432(12) 0.29173(15) 0.09088(6) 0.0269(5) Uani 1 1 d . . . . .
P2 P 0.1291(2) 0.2750(3) 0.18007(10) 0.0268(7) Uani 1 1 d . . . . .
P1 P 0.5206(2) 0.2661(3) 0.13701(10) 0.0222(6) Uani 1 1 d . . . . .
P10 P 0.6990(2) 0.7866(3) 0.05296(11) 0.0330(8) Uani 1 1 d . . . . .
O6 O 0.7368(6) 0.4770(8) 0.1565(3) 0.038(2) Uani 1 1 d . . . . .
C51 C 0.0277(8) 0.2785(11) 0.2230(4) 0.025(2) Uani 1 1 d . . . . .
C6 C 0.7046(9) 0.4054(12) 0.1314(4) 0.032(3) Uani 1 1 d . . . . .
C23 C 0.3022(8) 0.0132(10) 0.1456(4) 0.024(2) Uani 1 1 d . U . . .
H23 H 0.2476 -0.0005 0.1654 0.029 Uiso 1 1 calc R U . . .
C22 C 0.3541(9) 0.1160(11) 0.1519(4) 0.033(3) Uani 1 1 d . . . . .
H22 H 0.3319 0.1779 0.1722 0.040 Uiso 1 1 calc R U . . .
C54 C -0.1241(8) 0.2472(10) 0.2906(4) 0.027(3) Uani 1 1 d . . . . .
H54 H -0.1739 0.2357 0.3132 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4359(8) 0.3933(9) 0.1255(4) 0.023(2) Uani 1 1 d . . . . .
C16 C 0.2010(8) 0.4117(10) 0.1979(4) 0.027(3) Uani 1 1 d . . . . .
C20 C 0.2937(9) 0.4019(11) 0.2258(4) 0.031(3) Uani 1 1 d . . . . .
H20 H 0.3224 0.3291 0.2372 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1876(9) 0.5380(11) 0.1881(4) 0.034(3) Uani 1 1 d . . . . .
H17 H 0.1341 0.5712 0.1704 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7183(11) 0.1710(14) 0.1194(5) 0.050(4) Uani 1 1 d . . . . .
C3 C 0.6971(9) 0.4038(12) 0.0327(4) 0.034(3) Uani 1 1 d . . . . .
H3 H 0.7377 0.4735 0.0349 0.041 Uiso 1 1 calc R U . . .
C53 C -0.0384(9) 0.3133(11) 0.3029(4) 0.032(3) Uani 1 1 d . . . . .
H53 H -0.0315 0.3482 0.3333 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4757(8) 0.0398(10) 0.0955(4) 0.029(3) Uani 1 1 d . . . . .
H26 H 0.5361 0.0489 0.0795 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3428(7) 0.3821(10) 0.0986(4) 0.024(2) Uani 1 1 d . . . . .
H12 H 0.3105 0.3093 0.0898 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3336(9) 0.5223(12) 0.2330(4) 0.035(3) Uani 1 1 d . . . . .
H19 H 0.3920 0.5432 0.2500 0.042 Uiso 1 1 calc R U . . .
O7 O 0.7663(7) 0.0883(9) 0.1369(3) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.4446(8) 0.1282(10) 0.1266(4) 0.026(2) Uani 1 1 d . . . . .
C52 C 0.0388(9) 0.3277(10) 0.2689(4) 0.029(3) Uani 1 1 d . . . . .
H52 H 0.0973 0.3702 0.2774 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7308(10) 0.2823(11) 0.0260(4) 0.037(3) Uani 1 1 d . . . . .
H4 H 0.7975 0.2573 0.0235 0.045 Uiso 1 1 calc R U . . .
C42 C -0.0081(9) 0.4182(11) 0.1230(4) 0.034(3) Uani 1 1 d . . . . .
H42 H -0.0283 0.4548 0.1514 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3792(10) 0.5895(10) 0.1070(4) 0.036(3) Uani 1 1 d . . . . .
H14 H 0.3752 0.6749 0.1047 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5703(9) 0.1398(11) 0.2211(4) 0.032(3) Uani 1 1 d . . . . .
H36 H 0.5643 0.0702 0.2018 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3236(9) -0.0766(12) 0.1112(4) 0.038(3) Uani 1 1 d . . . . .
H24 H 0.2784 -0.1399 0.1044 0.046 Uiso 1 1 calc R U . . .
C44 C -0.0270(9) 0.3897(14) 0.0379(5) 0.047(4) Uani 1 1 d . . . . .
H44 H -0.0610 0.4069 0.0092 0.057 Uiso 1 1 calc R U . . .
C2 C 0.5899(9) 0.4019(11) 0.0356(4) 0.031(3) Uani 1 1 d . . . . .
H2 H 0.5480 0.4693 0.0404 0.038 Uiso 1 1 calc R U . . .
C41 C 0.0658(8) 0.3272(10) 0.1246(4) 0.027(3) Uani 1 1 d . . . . .
C13 C 0.3096(9) 0.5043(11) 0.0881(4) 0.034(3) Uani 1 1 d . . . . .
H13 H 0.2507 0.5245 0.0713 0.041 Uiso 1 1 calc R U . . .
C56 C -0.0611(9) 0.2121(13) 0.2113(4) 0.039(3) Uani 1 1 d . . . . .
H56 H -0.0694 0.1775 0.1810 0.047 Uiso 1 1 calc R U . . .
C1 C 0.5597(10) 0.2786(12) 0.0298(4) 0.036(3) Uani 1 1 d . . . . .
H1 H 0.4934 0.2510 0.0301 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4582(9) 0.5196(11) 0.1305(4) 0.035(3) Uani 1 1 d . . . . .
H15 H 0.5144 0.5524 0.1462 0.041 Uiso 1 1 calc R U . . .
C46 C 0.0898(10) 0.2678(12) 0.0815(4) 0.040(3) Uani 1 1 d . . . . .
H46 H 0.1363 0.2037 0.0816 0.048 Uiso 1 1 calc R U . . .
C43 C -0.0514(9) 0.4546(12) 0.0806(5) 0.038(3) Uani 1 1 d . . . . .
H43 H -0.0961 0.5205 0.0795 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5517(8) 0.2598(12) 0.2010(4) 0.032(3) Uani 1 1 d . . . . .
C25 C 0.4139(9) -0.0683(11) 0.0876(4) 0.034(3) Uani 1 1 d . . . . .
H25 H 0.4345 -0.1307 0.0671 0.041 Uiso 1 1 calc R U . . .
C32 C 0.5645(8) 0.3635(11) 0.2302(4) 0.032(3) Uani 1 1 d . . . . .
H32 H 0.5548 0.4416 0.2172 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6436(10) 0.2036(12) 0.0236(4) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.6434 0.1188 0.0188 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2652(9) 0.6052(11) 0.2085(5) 0.039(3) Uani 1 1 d . . . . .
H18 H 0.2723 0.6903 0.2068 0.047 Uiso 1 1 calc R U . . .
C45 C 0.0446(10) 0.3044(14) 0.0394(4) 0.042(3) Uani 1 1 d . . . . .
H45 H 0.0646 0.2684 0.0108 0.051 Uiso 1 1 calc R U . . .
C35 C 0.5965(9) 0.1276(13) 0.2685(4) 0.040(3) Uani 1 1 d . . . . .
H35 H 0.6069 0.0496 0.2815 0.048 Uiso 1 1 calc R U . . .
C34 C 0.6081(9) 0.2333(15) 0.2979(4) 0.048(4) Uani 1 1 d . . . . .
H34 H 0.6266 0.2253 0.3302 0.058 Uiso 1 1 calc R U . . .
C33 C 0.5910(9) 0.3517(14) 0.2775(4) 0.042(3) Uani 1 1 d . . . . .
H33 H 0.5980 0.4216 0.2966 0.051 Uiso 1 1 calc R U . . .
C55 C -0.1364(9) 0.1982(13) 0.2452(5) 0.042(3) Uani 1 1 d . . . . .
H55 H -0.1952 0.1557 0.2371 0.051 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
Cl1 C10 1.818(18) . ?
Cl2 C10 1.809(19) . ?
F6 P10 1.560(8) . ?
F1 P10 1.564(9) . ?
F2 P10 1.587(8) . ?
F4 P10 1.559(9) . ?
F5 P10 1.580(9) . ?
F3 P10 1.590(9) . ?
Fe2 C18 2.037(11) . ?
Fe2 C17 2.037(11) . ?
Fe2 C20 2.042(11) . ?
Fe2 C13 2.046(11) . ?
Fe2 C19 2.059(12) . ?
Fe2 C14 2.066(11) . ?
Fe2 C16 2.061(10) . ?
Fe2 C11 2.063(9) . ?
Fe2 C15 2.061(11) . ?
Fe2 C12 2.067(10) . ?
Fe1 C7 1.744(19) . ?
Fe1 C6 1.792(14) . ?
Fe1 C4 2.092(11) . ?
Fe1 C1 2.100(13) . ?
Fe1 C5 2.106(11) . ?
Fe1 C3 2.112(11) . ?
Fe1 C2 2.117(12) . ?
Fe1 P1 2.228(3) . ?
P2 C51 1.819(10) . ?
P2 C16 1.827(12) . ?
P2 C41 1.834(12) . ?
P1 C11 1.805(10) . ?
P1 C21 1.825(11) . ?
P1 C31 1.823(12) . ?
O6 C6 1.123(14) . ?
C51 C52 1.390(16) . ?
C51 C56 1.415(16) . ?
C23 C22 1.322(16) . ?
C23 C24 1.399(16) . ?
C22 C21 1.411(15) . ?
C54 C55 1.379(17) . ?
C54 C53 1.383(17) . ?
C11 C15 1.409(16) . ?
C11 C12 1.437(15) . ?
C16 C17 1.409(16) . ?
C16 C20 1.448(17) . ?
C20 C19 1.422(16) . ?
C17 C18 1.376(17) . ?
C7 O7 1.200(18) . ?
C3 C4 1.407(17) . ?
C3 C2 1.428(17) . ?
C53 C52 1.416(15) . ?
C26 C21 1.361(15) . ?
C26 C25 1.446(16) . ?
C12 C13 1.426(15) . ?
C19 C18 1.441(18) . ?
C4 C5 1.438(17) . ?
C42 C43 1.361(17) . ?
C42 C41 1.392(16) . ?
C14 C13 1.402(18) . ?
C14 C15 1.441(17) . ?
C36 C35 1.366(17) . ?
C36 C31 1.437(16) . ?
C24 C25 1.381(16) . ?
C44 C45 1.326(19) . ?
C44 C43 1.424(19) . ?
C2 C1 1.406(16) . ?
C41 C46 1.404(16) . ?
C56 C55 1.395(16) . ?
C1 C5 1.393(18) . ?
C46 C45 1.366(18) . ?
C31 C32 1.397(16) . ?
C32 C33 1.363(17) . ?
C35 C34 1.417(19) . ?
C34 C33 1.42(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 C10 Cl1 106.8(9) . . ?
C18 Fe2 C17 39.5(5) . . ?
C18 Fe2 C20 68.2(5) . . ?
C17 Fe2 C20 68.1(5) . . ?
C18 Fe2 C13 122.9(5) . . ?
C17 Fe2 C13 106.3(5) . . ?
C20 Fe2 C13 156.5(5) . . ?
C18 Fe2 C19 41.2(5) . . ?
C17 Fe2 C19 68.1(5) . . ?
C20 Fe2 C19 40.6(5) . . ?
C13 Fe2 C19 160.6(5) . . ?
C18 Fe2 C14 104.2(5) . . ?
C17 Fe2 C14 116.0(5) . . ?
C20 Fe2 C14 163.5(5) . . ?
C13 Fe2 C14 39.9(5) . . ?
C19 Fe2 C14 124.3(5) . . ?
C18 Fe2 C16 67.7(4) . . ?
C17 Fe2 C16 40.2(4) . . ?
C20 Fe2 C16 41.3(5) . . ?
C13 Fe2 C16 119.6(5) . . ?
C19 Fe2 C16 68.9(5) . . ?
C14 Fe2 C16 151.0(5) . . ?
C18 Fe2 C11 153.9(5) . . ?
C17 Fe2 C11 166.5(5) . . ?
C20 Fe2 C11 111.9(4) . . ?
C13 Fe2 C11 68.0(4) . . ?
C19 Fe2 C11 121.3(5) . . ?
C14 Fe2 C11 68.2(4) . . ?
C16 Fe2 C11 130.8(4) . . ?
C18 Fe2 C15 118.1(5) . . ?
C17 Fe2 C15 150.8(5) . . ?
C20 Fe2 C15 128.6(5) . . ?
C13 Fe2 C15 67.6(5) . . ?
C19 Fe2 C15 107.7(5) . . ?
C14 Fe2 C15 40.9(5) . . ?
C16 Fe2 C15 167.6(5) . . ?
C11 Fe2 C15 39.9(4) . . ?
C18 Fe2 C12 161.4(5) . . ?
C17 Fe2 C12 127.2(5) . . ?
C20 Fe2 C12 123.5(4) . . ?
C13 Fe2 C12 40.6(4) . . ?
C19 Fe2 C12 157.0(5) . . ?
C14 Fe2 C12 68.1(5) . . ?
C16 Fe2 C12 110.4(4) . . ?
C11 Fe2 C12 40.7(4) . . ?
C15 Fe2 C12 67.8(5) . . ?
C7 Fe1 C6 93.3(6) . . ?
C7 Fe1 C4 96.7(5) . . ?
C6 Fe1 C4 113.4(5) . . ?
C7 Fe1 C1 126.6(5) . . ?
C6 Fe1 C1 140.0(5) . . ?
C4 Fe1 C1 65.8(5) . . ?
C7 Fe1 C5 95.1(5) . . ?
C6 Fe1 C5 153.0(5) . . ?
C4 Fe1 C5 40.1(5) . . ?
C1 Fe1 C5 38.7(5) . . ?
C7 Fe1 C3 130.2(5) . . ?
C6 Fe1 C3 89.1(5) . . ?
C4 Fe1 C3 39.1(5) . . ?
C1 Fe1 C3 65.4(5) . . ?
C5 Fe1 C3 66.0(5) . . ?
C7 Fe1 C2 160.4(5) . . ?
C6 Fe1 C2 102.1(5) . . ?
C4 Fe1 C2 66.2(5) . . ?
C1 Fe1 C2 38.9(5) . . ?
C5 Fe1 C2 65.8(5) . . ?
C3 Fe1 C2 39.5(4) . . ?
C7 Fe1 P1 91.7(4) . . ?
C6 Fe1 P1 90.8(3) . . ?
C4 Fe1 P1 153.8(4) . . ?
C1 Fe1 P1 89.3(3) . . ?
C5 Fe1 P1 114.5(4) . . ?
C3 Fe1 P1 138.0(3) . . ?
C2 Fe1 P1 100.0(3) . . ?
C51 P2 C16 101.2(5) . . ?
C51 P2 C41 102.4(5) . . ?
C16 P2 C41 101.9(5) . . ?
C11 P1 C21 105.0(5) . . ?
C11 P1 C31 109.3(5) . . ?
C21 P1 C31 103.8(5) . . ?
C11 P1 Fe1 107.6(3) . . ?
C21 P1 Fe1 117.0(4) . . ?
C31 P1 Fe1 113.6(4) . . ?
F6 P10 F4 89.0(6) . . ?
F6 P10 F1 90.4(6) . . ?
F4 P10 F1 89.0(6) . . ?
F6 P10 F5 179.0(6) . . ?
F4 P10 F5 91.5(6) . . ?
F1 P10 F5 88.8(6) . . ?
F6 P10 F2 90.4(5) . . ?
F4 P10 F2 177.5(6) . . ?
F1 P10 F2 88.6(5) . . ?
F5 P10 F2 89.0(5) . . ?
F6 P10 F3 90.1(5) . . ?
F4 P10 F3 92.3(5) . . ?
F1 P10 F3 178.6(5) . . ?
F5 P10 F3 90.7(5) . . ?
F2 P10 F3 90.2(5) . . ?
C52 C51 C56 118.7(9) . . ?
C52 C51 P2 123.1(9) . . ?
C56 C51 P2 117.5(8) . . ?
O6 C6 Fe1 179.3(11) . . ?
C22 C23 C24 124.5(10) . . ?
C23 C22 C21 117.4(11) . . ?
C55 C54 C53 120.7(10) . . ?
C15 C11 C12 108.0(10) . . ?
C15 C11 P1 126.7(9) . . ?
C12 C11 P1 123.7(8) . . ?
C15 C11 Fe2 70.0(6) . . ?
C12 C11 Fe2 69.8(5) . . ?
P1 C11 Fe2 137.1(6) . . ?
C17 C16 C20 106.1(10) . . ?
C17 C16 P2 132.4(10) . . ?
C20 C16 P2 121.4(9) . . ?
C17 C16 Fe2 69.0(6) . . ?
C20 C16 Fe2 68.7(6) . . ?
P2 C16 Fe2 124.6(5) . . ?
C19 C20 C16 108.6(11) . . ?
C19 C20 Fe2 70.3(6) . . ?
C16 C20 Fe2 70.0(6) . . ?
C18 C17 C16 110.2(12) . . ?
C18 C17 Fe2 70.3(7) . . ?
C16 C17 Fe2 70.8(6) . . ?
O7 C7 Fe1 176.2(10) . . ?
C4 C3 C2 108.3(11) . . ?
C4 C3 Fe1 69.7(7) . . ?
C2 C3 Fe1 70.5(6) . . ?
C54 C53 C52 119.6(11) . . ?
C21 C26 C25 119.4(10) . . ?
C13 C12 C11 106.7(10) . . ?
C13 C12 Fe2 68.9(6) . . ?
C11 C12 Fe2 69.5(6) . . ?
C20 C19 C18 106.1(11) . . ?
C20 C19 Fe2 69.1(6) . . ?
C18 C19 Fe2 68.6(7) . . ?
C26 C21 C22 121.5(11) . . ?
C26 C21 P1 120.4(8) . . ?
C22 C21 P1 118.1(9) . . ?
C51 C52 C53 120.4(11) . . ?
C3 C4 C5 107.8(11) . . ?
C3 C4 Fe1 71.2(6) . . ?
C5 C4 Fe1 70.5(6) . . ?
C43 C42 C41 121.4(11) . . ?
C13 C14 C15 106.9(10) . . ?
C13 C14 Fe2 69.3(6) . . ?
C15 C14 Fe2 69.4(6) . . ?
C35 C36 C31 120.2(11) . . ?
C25 C24 C23 118.1(11) . . ?
C45 C44 C43 119.6(13) . . ?
C1 C2 C3 106.8(11) . . ?
C1 C2 Fe1 69.9(7) . . ?
C3 C2 Fe1 70.1(7) . . ?
C42 C41 C46 117.9(11) . . ?
C42 C41 P2 123.9(9) . . ?
C46 C41 P2 118.1(9) . . ?
C14 C13 C12 109.7(10) . . ?
C14 C13 Fe2 70.8(7) . . ?
C12 C13 Fe2 70.5(6) . . ?
C55 C56 C51 120.2(11) . . ?
C5 C1 C2 110.1(12) . . ?
C5 C1 Fe1 70.9(7) . . ?
C2 C1 Fe1 71.2(7) . . ?
C11 C15 C14 108.6(11) . . ?
C11 C15 Fe2 70.1(6) . . ?
C14 C15 Fe2 69.7(6) . . ?
C45 C46 C41 119.8(13) . . ?
C42 C43 C44 118.7(12) . . ?
C32 C31 C36 119.0(11) . . ?
C32 C31 P1 124.2(10) . . ?
C36 C31 P1 116.7(9) . . ?
C24 C25 C26 118.4(11) . . ?
C33 C32 C31 120.9(12) . . ?
C1 C5 C4 107.0(11) . . ?
C1 C5 Fe1 70.4(7) . . ?
C4 C5 Fe1 69.4(6) . . ?
C17 C18 C19 109.0(11) . . ?
C17 C18 Fe2 70.3(7) . . ?
C19 C18 Fe2 70.2(6) . . ?
C44 C45 C46 122.2(12) . . ?
C36 C35 C34 120.3(12) . . ?
C35 C34 C33 119.1(11) . . ?
C32 C33 C34 120.5(12) . . ?
C54 C55 C56 120.3(12) . . ?

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
C16 P2 C51 C52 -29.9(11) . . . . ?
C41 P2 C51 C52 -134.9(10) . . . . ?
C16 P2 C51 C56 159.6(10) . . . . ?
C41 P2 C51 C56 54.6(10) . . . . ?
C24 C23 C22 C21 -8.6(18) . . . . ?
C21 P1 C11 C15 177.5(9) . . . . ?
C31 P1 C11 C15 66.6(10) . . . . ?
Fe1 P1 C11 C15 -57.2(10) . . . . ?
C21 P1 C11 C12 -18.6(9) . . . . ?
C31 P1 C11 C12 -129.5(9) . . . . ?
Fe1 P1 C11 C12 106.7(8) . . . . ?
C21 P1 C11 Fe2 77.5(9) . . . . ?
C31 P1 C11 Fe2 -33.4(10) . . . . ?
Fe1 P1 C11 Fe2 -157.2(7) . . . . ?
C51 P2 C16 C17 -80.8(11) . . . . ?
C41 P2 C16 C17 24.5(11) . . . . ?
C51 P2 C16 C20 102.4(8) . . . . ?
C41 P2 C16 C20 -152.2(8) . . . . ?
C51 P2 C16 Fe2 -173.1(7) . . . . ?
C41 P2 C16 Fe2 -67.8(8) . . . . ?
C17 C16 C20 C19 0.9(11) . . . . ?
P2 C16 C20 C19 178.4(7) . . . . ?
Fe2 C16 C20 C19 60.0(7) . . . . ?
C17 C16 C20 Fe2 -59.1(7) . . . . ?
P2 C16 C20 Fe2 118.4(7) . . . . ?
C20 C16 C17 C18 -0.6(12) . . . . ?
P2 C16 C17 C18 -177.7(8) . . . . ?
Fe2 C16 C17 C18 -59.4(8) . . . . ?
C20 C16 C17 Fe2 58.9(7) . . . . ?
P2 C16 C17 Fe2 -118.3(9) . . . . ?
C55 C54 C53 C52 -1.9(18) . . . . ?
C15 C11 C12 C13 -0.6(11) . . . . ?
P1 C11 C12 C13 -167.1(7) . . . . ?
Fe2 C11 C12 C13 59.1(7) . . . . ?
C15 C11 C12 Fe2 -59.7(7) . . . . ?
P1 C11 C12 Fe2 133.8(8) . . . . ?
C16 C20 C19 C18 -0.9(11) . . . . ?
Fe2 C20 C19 C18 58.9(7) . . . . ?
C16 C20 C19 Fe2 -59.8(7) . . . . ?
C25 C26 C21 C22 1.0(17) . . . . ?
C25 C26 C21 P1 -179.6(9) . . . . ?
C23 C22 C21 C26 2.3(17) . . . . ?
C23 C22 C21 P1 -177.1(9) . . . . ?
C11 P1 C21 C26 126.1(9) . . . . ?
C31 P1 C21 C26 -119.2(9) . . . . ?
Fe1 P1 C21 C26 6.8(11) . . . . ?
C11 P1 C21 C22 -54.5(10) . . . . ?
C31 P1 C21 C22 60.2(10) . . . . ?
Fe1 P1 C21 C22 -173.8(8) . . . . ?
C56 C51 C52 C53 -1.2(18) . . . . ?
P2 C51 C52 C53 -171.6(9) . . . . ?
C54 C53 C52 C51 1.7(18) . . . . ?
C2 C3 C4 C5 1.2(13) . . . . ?
Fe1 C3 C4 C5 61.4(8) . . . . ?
C2 C3 C4 Fe1 -60.1(8) . . . . ?
C22 C23 C24 C25 11.3(18) . . . . ?
C4 C3 C2 C1 -0.9(13) . . . . ?
Fe1 C3 C2 C1 -60.5(8) . . . . ?
C4 C3 C2 Fe1 59.7(8) . . . . ?
C43 C42 C41 C46 -4.2(17) . . . . ?
C43 C42 C41 P2 178.9(9) . . . . ?
C51 P2 C41 C42 37.5(11) . . . . ?
C16 P2 C41 C42 -66.9(10) . . . . ?
C51 P2 C41 C46 -139.3(9) . . . . ?
C16 P2 C41 C46 116.3(9) . . . . ?
C15 C14 C13 C12 -0.5(12) . . . . ?
Fe2 C14 C13 C12 -60.0(7) . . . . ?
C15 C14 C13 Fe2 59.5(7) . . . . ?
C11 C12 C13 C14 0.7(12) . . . . ?
Fe2 C12 C13 C14 60.2(8) . . . . ?
C11 C12 C13 Fe2 -59.5(7) . . . . ?
C52 C51 C56 C55 1.0(19) . . . . ?
P2 C51 C56 C55 171.9(10) . . . . ?
C3 C2 C1 C5 0.2(13) . . . . ?
Fe1 C2 C1 C5 -60.5(8) . . . . ?
C3 C2 C1 Fe1 60.7(8) . . . . ?
C12 C11 C15 C14 0.3(12) . . . . ?
P1 C11 C15 C14 166.2(8) . . . . ?
Fe2 C11 C15 C14 -59.3(7) . . . . ?
C12 C11 C15 Fe2 59.6(7) . . . . ?
P1 C11 C15 Fe2 -134.5(9) . . . . ?
C13 C14 C15 C11 0.1(12) . . . . ?
Fe2 C14 C15 C11 59.5(7) . . . . ?
C13 C14 C15 Fe2 -59.4(8) . . . . ?
C42 C41 C46 C45 3.3(17) . . . . ?
P2 C41 C46 C45 -179.7(10) . . . . ?
C41 C42 C43 C44 6.0(17) . . . . ?
C45 C44 C43 C42 -7.0(18) . . . . ?
C35 C36 C31 C32 2.2(16) . . . . ?
C35 C36 C31 P1 178.3(9) . . . . ?
C11 P1 C31 C32 -36.2(11) . . . . ?
C21 P1 C31 C32 -147.8(9) . . . . ?
Fe1 P1 C31 C32 84.1(9) . . . . ?
C11 P1 C31 C36 148.0(8) . . . . ?
C21 P1 C31 C36 36.4(9) . . . . ?
Fe1 P1 C31 C36 -91.8(8) . . . . ?
C23 C24 C25 C26 -7.2(18) . . . . ?
C21 C26 C25 C24 1.6(17) . . . . ?
C36 C31 C32 C33 -2.1(16) . . . . ?
P1 C31 C32 C33 -177.8(8) . . . . ?
C2 C1 C5 C4 0.5(13) . . . . ?
Fe1 C1 C5 C4 -60.1(8) . . . . ?
C2 C1 C5 Fe1 60.6(8) . . . . ?
C3 C4 C5 C1 -1.1(13) . . . . ?
Fe1 C4 C5 C1 60.7(8) . . . . ?
C3 C4 C5 Fe1 -61.8(8) . . . . ?
C16 C17 C18 C19 0.0(13) . . . . ?
Fe2 C17 C18 C19 -59.7(8) . . . . ?
C16 C17 C18 Fe2 59.8(8) . . . . ?
C20 C19 C18 C17 0.6(12) . . . . ?
Fe2 C19 C18 C17 59.8(8) . . . . ?
C20 C19 C18 Fe2 -59.2(7) . . . . ?
C43 C44 C45 C46 6(2) . . . . ?
C41 C46 C45 C44 -5(2) . . . . ?
C31 C36 C35 C34 -1.5(17) . . . . ?
C36 C35 C34 C33 0.6(17) . . . . ?
C31 C32 C33 C34 1.2(17) . . . . ?
C35 C34 C33 C32 -0.4(17) . . . . ?
C53 C54 C55 C56 1.6(19) . . . . ?
C51 C56 C55 C54 -1(2) . . . . ?

_refine_diff_density_max         2.418
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.207

_shelxl_version_number           2014-1


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/heptane mixture'
####################################################################### 
# 
# 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_ak-684f2
_database_code_depnum_ccdc_archive 'CCDC 2269767'
loop_
_audit_author_name
_audit_author_address
'Slawomir Wojtulewski'
;University of Bialystok
Poland
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C32 H29 Fe O P2'
_chemical_formula_sum            'C32 H29 Fe I O P2'
_chemical_formula_weight         674.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C128  H116  Fe4  I4  O4  P8  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.7064(2)
_cell_length_b                   14.0307(2)
_cell_length_c                   23.7668(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.778(3)
_cell_angle_gamma                90
_cell_volume                     2836.98(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21567
_cell_measurement_temperature    100.1(9)
_cell_measurement_theta_max      76.3650
_cell_measurement_theta_min      3.7690
_shelx_estimated_absorpt_T_max   0.501
_shelx_estimated_absorpt_T_min   0.315
_exptl_absorpt_coefficient_mu    14.052
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -4 14 0.0391
2 4 -14 0.0181
-1 9 4 0.0571
1 -9 -4 0.0391
-6 1 2 0.0256
6 -1 -2 0.0396
-2 4 14 0.0550
-5 -1 -3 0.0157
1 2 12 0.0406
5 -6 -5 0.0326

_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.057
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0752 -4.0760 13.7045 0.2768 -0.1342 0.9515
2.0752 4.0760 -13.7045 -0.2768 0.1342 -0.9515
-0.9836 8.8410 3.5893 -0.9004 0.4282 0.0776
0.9836 -8.8410 -3.5893 0.9004 -0.4282 -0.0776
-5.7768 1.2291 1.7410 -0.6080 -0.7939 -0.0091
5.7768 -1.2291 -1.7410 0.6080 0.7939 0.0091
-2.0010 3.9908 13.9769 -0.4763 0.3195 0.8381
-4.9913 -1.0028 -3.0008 -0.3543 -0.9327 -0.2770
0.9944 1.9952 11.9869 -0.0386 0.6254 0.7920
4.9921 -5.9908 -4.9752 0.9720 0.3165 -0.1444

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40468
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.482
_diffrn_reflns_theta_min         3.798
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4052
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  38.00   1.00   10.48    --  -41.44  19.00-180.00   39
  2  ω      2.00  35.00   1.00   10.48    --  -41.44  19.00-150.00   33
  3  ω      5.00  39.00   1.00   10.48    --  -41.44  19.00 150.00   34
  4  ω     -3.00  40.00   1.00   10.48    --  -41.44  19.00 120.00   43
  5  ω     -4.00  33.00   1.00   10.48    --  -41.44  19.00  60.00   37
  6  ω     -5.00  38.00   1.00   10.48    --  -41.44  19.00 -90.00   43
  7  ω     29.00  67.00   1.00   10.48    --   41.44-125.00 150.00   38
  8  ω     27.00  60.00   1.00   10.48    --   41.44-125.00 -30.00   33
  9  ω     34.00  86.00   1.00   10.48    --   41.44-125.00-120.00   52
 10  ω      8.00  83.00   1.00   10.48    --   41.44 -99.00   0.00   75
 11  ω    145.00 171.00   1.00   41.91    --  113.00  77.00  90.00   26
 12  ω     84.00 109.00   1.00   41.91    --  113.00-111.00   0.00   25
 13  ω     40.00  71.00   1.00   41.91    --  113.00 -45.00  90.00   31
 14  ω    118.00 144.00   1.00   41.91    --  113.00  30.00 -90.00   26
 15  ω     41.00  71.00   1.00   41.91    --  113.00 -45.00  60.00   30
 16  ω    112.00 138.00   1.00   41.91    --  113.00  77.00  90.00   26
 17  ω    114.00 147.00   1.00   41.91    --  113.00 -79.00-117.27   33
 18  ω     53.00 109.00   1.00   41.91    --  113.00-111.00-120.00   56
 19  ω     39.00  71.00   1.00   41.91    --  113.00 -45.00-120.00   32
 20  ω    107.00 165.00   1.00   41.91    --  113.00  15.00  60.00   58
 21  ω     63.00 109.00   1.00   41.91    --  113.00-111.00  90.00   46
 22  ω     38.00  70.00   1.00   41.91    --  113.00 -45.00 120.00   32
 23  ω     77.00 109.00   1.00   41.91    --  113.00-111.00  30.00   32
 24  ω     36.00  61.00   1.00   41.91    --  113.00-111.00   0.00   25
 25  ω     56.00 100.00   1.00   41.91    --  113.00 -95.00-180.00   44
 26  ω    152.00 178.00   1.00   41.91    --  113.00  15.00 120.00   26
 27  ω    146.00 177.00   1.00   41.91    --  113.00  77.00 150.00   31
 28  ω     94.00 127.00   1.00   41.91    --  113.00  61.00 120.00   33
 29  ω     83.00 170.00   1.00   41.91    --  113.00  61.00  60.00   87
 30  ω     75.00 105.00   1.00   41.91    --  113.00-111.00 -30.00   30
 31  ω     54.00  81.00   1.00   41.91    --  113.00  15.00  60.00   27
 32  ω    122.00 147.00   1.00   41.91    --  113.00 -83.00  84.15   25
 33  ω     52.00  78.00   1.00   41.91    --  113.00  15.00-180.00   26
 34  ω     70.00 108.00   1.00   41.91    --  113.00-111.00 -90.00   38
 35  ω     35.00  65.00   1.00   41.91    --  113.00-111.00 -90.00   30
 36  ω    129.00 171.00   1.00   41.91    --  113.00  30.00-150.00   42
 37  ω     32.00  57.00   1.00   41.91    --  113.00 -95.00   0.00   25
 38  ω    119.00 172.00   1.00   41.91    --  113.00  15.00-180.00   53
 39  ω     66.00 108.00   1.00   41.91    --  113.00-111.00 150.00   42
 40  ω     70.00  96.00   1.00   41.91    --  113.00-111.00  60.00   26
 41  ω     51.00  76.00   1.00   41.91    --  113.00 -61.00 150.00   25
 42  ω     38.00  84.00   1.00   41.91    --  113.00 -95.00  30.00   46
 43  ω     57.00  85.00   1.00   41.91    --  113.00 -61.00-120.00   28
 44  ω     32.00  79.00   1.00   41.91    --  113.00 -95.00 -90.00   47
 45  ω    148.00 173.00   1.00   41.91    --  113.00 111.00 -90.00   25
 46  ω     35.00  63.00   1.00   41.91    --  113.00-111.00  30.00   28
 47  ω    110.00 135.00   1.00   41.91    --  113.00  77.00 -90.00   25
 48  ω     56.00  82.00   1.00   41.91    --  113.00 -61.00  30.00   26
 49  ω    124.00 172.00   1.00   41.91    --  113.00  45.00 -90.00   48
 50  ω     62.00 104.00   1.00   41.91    --  113.00-111.00 120.00   42
 51  ω     46.00  81.00   1.00   41.91    --  113.00 -61.00-180.00   35
 52  ω     90.00 131.00   1.00   41.91    --  113.00  15.00 120.00   41
 53  ω     97.00 123.00   1.00   41.91    --  113.00  30.00-150.00   26
 54  ω    109.00 135.00   1.00   41.91    --  113.00 178.00  60.00   26
 55  ω    107.00 164.00   1.00   41.91    --  113.00  45.00 150.00   57
 56  ω     93.00 119.00   1.00   41.91    --  113.00 -77.00-150.00   26
 57  ω     32.00  58.00   1.00   41.91    --  113.00 -83.00  84.15   26
 58  ω     40.00  83.00   1.00   41.91    --  113.00 -61.00 -60.00   43
 59  ω    126.00 151.00   1.00   41.91    --  113.00 111.00-180.00   25
 60  ω    146.00 172.00   1.00   41.91    --  113.00 111.00   0.00   26
 61  ω     64.00 109.00   1.00   41.91    --  113.00-111.00-180.00   45
 62  ω     74.00 109.00   1.00   41.91    --  113.00-111.00 -60.00   35
 63  ω     53.00  79.00   1.00   41.91    --  113.00 -79.00-117.27   26
 64  ω     36.00  61.00   1.00   41.91    --  113.00 -95.00-150.00   25
 65  ω     94.00 119.00   1.00   41.91    --  113.00 178.00 120.00   25
 66  ω    119.00 145.00   1.00   41.91    --  113.00  45.00-150.00   26
 67  ω     37.00  62.00   1.00   41.91    --  113.00 -77.00 -60.00   25
 68  ω     91.00 116.00   1.00   41.91    --  113.00 -77.00  60.00   25
 69  ω    123.00 148.00   1.00   41.91    --  113.00 -87.00  73.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0867639000
_diffrn_orient_matrix_UB_12      -0.0943311000
_diffrn_orient_matrix_UB_13      0.0052794000
_diffrn_orient_matrix_UB_21      0.1579500000
_diffrn_orient_matrix_UB_22      0.0537727000
_diffrn_orient_matrix_UB_23      0.0301190000
_diffrn_orient_matrix_UB_31      0.0183439000
_diffrn_orient_matrix_UB_32      -0.0165061000
_diffrn_orient_matrix_UB_33      0.0672991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5505
_reflns_number_total             5952
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+1.2647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0517
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C14(H14), C3(H3), C2(H2), C13(H13), C5(H5), C26(H26),
 C10(H10), C28(H28), C32(H32), C19(H19), C20(H20), C12(H12), C22(H22), C11(H11),
  C18(H18), C24(H24), C29(H29), C25(H25), C31(H31), C17(H17), C30(H30),
 C23(H23), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.95726(2) 0.63356(2) 0.63087(2) 0.02314(4) Uani 1 1 d . . . . .
Fe1 Fe 0.56048(3) 0.60842(2) 0.37638(2) 0.01519(6) Uani 1 1 d . . . . .
P2 P 0.43108(5) 0.63030(3) 0.27154(2) 0.01724(8) Uani 1 1 d . . . . .
P1 P 0.41771(5) 0.72419(3) 0.38499(2) 0.01773(8) Uani 1 1 d . . . . .
O6 O 0.78420(16) 0.74592(10) 0.37672(7) 0.0293(3) Uani 1 1 d . . . . .
C4 C 0.7346(2) 0.53801(13) 0.45788(8) 0.0219(3) Uani 1 1 d . . . . .
H4 H 0.832789 0.564588 0.488003 0.026 Uiso 1 1 calc R U . . .
C1 C 0.4737(2) 0.49427(13) 0.40687(8) 0.0218(3) Uani 1 1 d . . . . .
H1 H 0.367085 0.486765 0.396977 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4755(2) 0.92266(13) 0.40350(9) 0.0229(3) Uani 1 1 d . . . . .
H14 H 0.377488 0.931660 0.365826 0.027 Uiso 1 1 calc R U . . .
C27 C 0.2747(2) 0.54779(13) 0.22111(8) 0.0202(3) Uani 1 1 d . . . . .
C15 C 0.3046(2) 0.70564(13) 0.42727(8) 0.0207(3) Uani 1 1 d . . . . .
C3 C 0.7046(2) 0.48588(12) 0.40134(8) 0.0211(3) Uani 1 1 d . . . . .
H3 H 0.778695 0.471893 0.387150 0.025 Uiso 1 1 calc R U . . .
C2 C 0.5436(2) 0.45890(12) 0.37033(8) 0.0210(3) Uani 1 1 d . . . . .
H2 H 0.491336 0.423243 0.331685 0.025 Uiso 1 1 calc R U . . .
C9 C 0.5313(2) 0.83058(12) 0.42456(8) 0.0196(3) Uani 1 1 d . . . . .
C13 C 0.5638(3) 1.00139(14) 0.43786(10) 0.0273(4) Uani 1 1 d . . . . .
H13 H 0.526574 1.063939 0.423014 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5937(2) 0.54321(13) 0.46126(8) 0.0217(3) Uani 1 1 d . . . . .
H5 H 0.580605 0.573919 0.494005 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5437(2) 0.71077(14) 0.19221(9) 0.0258(4) Uani 1 1 d . . . . .
H26 H 0.460153 0.755439 0.178790 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6748(2) 0.81860(13) 0.48063(9) 0.0238(3) Uani 1 1 d . . . . .
H10 H 0.713839 0.756219 0.495129 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2688(2) 0.75898(13) 0.30328(8) 0.0230(3) Uani 1 1 d . . . . .
H7A H 0.174999 0.717681 0.288489 0.028 Uiso 1 1 calc R U . . .
H7B H 0.236040 0.825799 0.303278 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1907(2) 0.49839(14) 0.24584(9) 0.0239(3) Uani 1 1 d . . . . .
H28 H 0.211597 0.510442 0.288568 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2386(2) 0.53073(14) 0.15719(9) 0.0253(4) Uani 1 1 d . . . . .
H32 H 0.293028 0.564512 0.139253 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2501(2) 0.74214(14) 0.51428(9) 0.0268(4) Uani 1 1 d . . . . .
H19 H 0.275212 0.776063 0.552621 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3416(2) 0.75473(13) 0.48409(9) 0.0236(3) Uani 1 1 d . . . . .
H20 H 0.429135 0.796705 0.502136 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7052(2) 0.98881(14) 0.49342(9) 0.0276(4) Uani 1 1 d . . . . .
H12 H 0.764558 1.042688 0.516707 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6783(2) 0.57080(14) 0.25225(9) 0.0239(3) Uani 1 1 d . . . . .
H22 H 0.687105 0.519721 0.280031 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7608(2) 0.89729(14) 0.51527(9) 0.0271(4) Uani 1 1 d . . . . .
H11 H 0.857129 0.888681 0.553753 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5571(2) 0.63693(13) 0.23430(8) 0.0205(3) Uani 1 1 d . . . . .
C18 C 0.1230(2) 0.68054(14) 0.48873(9) 0.0255(4) Uani 1 1 d . . . . .
H18 H 0.060175 0.672802 0.509120 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7746(3) 0.65366(16) 0.18901(10) 0.0307(4) Uani 1 1 d . . . . .
H24 H 0.849590 0.659884 0.174365 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3388(2) 0.74880(13) 0.25812(8) 0.0224(3) Uani 1 1 d . . . . .
H8A H 0.418165 0.799189 0.267116 0.027 Uiso 1 1 calc R U . . .
H8B H 0.255264 0.755091 0.212939 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6963(2) 0.69176(13) 0.37710(8) 0.0215(3) Uani 1 1 d . . . . .
C29 C 0.0769(2) 0.43184(14) 0.20871(9) 0.0255(4) Uani 1 1 d . . . . .
H29 H 0.022063 0.397906 0.226385 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6527(3) 0.71886(15) 0.16992(10) 0.0302(4) Uani 1 1 d . . . . .
H25 H 0.643310 0.769219 0.141565 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1240(2) 0.46491(15) 0.12014(9) 0.0288(4) Uani 1 1 d . . . . .
H31 H 0.100482 0.453928 0.076977 0.035 Uiso 1 1 calc R U . . .
C17 C 0.0876(2) 0.62993(13) 0.43291(10) 0.0265(4) Uani 1 1 d . . . . .
H17 H 0.001558 0.586792 0.415633 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0433(2) 0.41483(14) 0.14571(9) 0.0263(4) Uani 1 1 d . . . . .
H30 H -0.034349 0.369301 0.120294 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7864(2) 0.57897(15) 0.22980(9) 0.0279(4) Uani 1 1 d . . . . .
H23 H 0.868541 0.533498 0.242317 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1779(2) 0.64236(14) 0.40241(9) 0.0248(4) Uani 1 1 d . . . . .
H16 H 0.153220 0.607573 0.364424 0.030 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 P2 2.2062(5) . ?
Fe1 P1 2.2076(5) . ?
Fe1 C4 2.1054(17) . ?
Fe1 C1 2.0948(17) . ?
Fe1 C3 2.1134(17) . ?
Fe1 C2 2.1038(18) . ?
Fe1 C5 2.0939(16) . ?
Fe1 C6 1.7561(19) . ?
P2 C27 1.8244(18) . ?
P2 C21 1.8253(18) . ?
P2 C8 1.8421(18) . ?
P1 C15 1.8294(18) . ?
P1 C9 1.8250(18) . ?
P1 C7 1.8428(18) . ?
O6 C6 1.146(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.431(3) . ?
C4 C5 1.411(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.424(2) . ?
C1 C5 1.432(3) . ?
C14 H14 0.9500 . ?
C14 C9 1.397(3) . ?
C14 C13 1.396(3) . ?
C27 C28 1.397(3) . ?
C27 C32 1.405(2) . ?
C15 C20 1.400(3) . ?
C15 C16 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.421(3) . ?
C2 H2 0.9500 . ?
C9 C10 1.399(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.384(3) . ?
C5 H5 0.9500 . ?
C26 H26 0.9500 . ?
C26 C21 1.402(3) . ?
C26 C25 1.398(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.529(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(3) . ?
C19 C18 1.384(3) . ?
C20 H20 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.393(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(3) . ?
C22 C23 1.393(3) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.394(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C24 C23 1.394(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C25 H25 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(3) . ?
C30 H30 0.9500 . ?
C23 H23 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P1 87.757(18) . . ?
C4 Fe1 P2 150.78(5) . . ?
C4 Fe1 P1 121.45(5) . . ?
C4 Fe1 C3 39.66(7) . . ?
C1 Fe1 P2 113.08(5) . . ?
C1 Fe1 P1 98.95(5) . . ?
C1 Fe1 C4 66.52(7) . . ?
C1 Fe1 C3 66.61(7) . . ?
C1 Fe1 C2 39.66(7) . . ?
C3 Fe1 P2 111.73(5) . . ?
C3 Fe1 P1 158.89(5) . . ?
C2 Fe1 P2 94.49(5) . . ?
C2 Fe1 P1 135.10(5) . . ?
C2 Fe1 C4 66.21(7) . . ?
C2 Fe1 C3 39.40(7) . . ?
C5 Fe1 P2 152.72(5) . . ?
C5 Fe1 P1 92.55(5) . . ?
C5 Fe1 C4 39.25(7) . . ?
C5 Fe1 C1 39.97(7) . . ?
C5 Fe1 C3 66.43(7) . . ?
C5 Fe1 C2 66.48(7) . . ?
C6 Fe1 P2 86.27(6) . . ?
C6 Fe1 P1 90.63(6) . . ?
C6 Fe1 C4 92.12(8) . . ?
C6 Fe1 C1 158.56(8) . . ?
C6 Fe1 C3 98.42(8) . . ?
C6 Fe1 C2 134.27(8) . . ?
C6 Fe1 C5 120.99(8) . . ?
C27 P2 Fe1 119.67(6) . . ?
C27 P2 C21 104.69(8) . . ?
C27 P2 C8 106.12(8) . . ?
C21 P2 Fe1 113.87(6) . . ?
C21 P2 C8 104.69(8) . . ?
C8 P2 Fe1 106.62(6) . . ?
C15 P1 Fe1 121.06(6) . . ?
C15 P1 C7 104.06(8) . . ?
C9 P1 Fe1 113.51(6) . . ?
C9 P1 C15 101.95(8) . . ?
C9 P1 C7 107.41(8) . . ?
C7 P1 Fe1 107.83(6) . . ?
Fe1 C4 H4 125.4 . . ?
C3 C4 Fe1 70.47(10) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 69.93(10) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 C3 108.38(16) . . ?
Fe1 C1 H1 124.8 . . ?
C2 C1 Fe1 70.51(10) . . ?
C2 C1 H1 126.3 . . ?
C2 C1 C5 107.36(16) . . ?
C5 C1 Fe1 69.98(10) . . ?
C5 C1 H1 126.3 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C9 119.95(18) . . ?
C28 C27 P2 120.51(13) . . ?
C28 C27 C32 118.54(17) . . ?
C32 C27 P2 120.93(14) . . ?
C20 C15 P1 121.12(14) . . ?
C16 C15 P1 119.81(14) . . ?
C16 C15 C20 119.06(17) . . ?
Fe1 C3 H3 125.5 . . ?
C4 C3 Fe1 69.87(10) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 Fe1 69.94(10) . . ?
C2 C3 C4 107.39(15) . . ?
C2 C3 H3 126.3 . . ?
Fe1 C2 H2 125.4 . . ?
C1 C2 Fe1 69.83(10) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 Fe1 70.67(10) . . ?
C3 C2 C1 108.59(15) . . ?
C3 C2 H2 125.7 . . ?
C14 C9 P1 122.52(14) . . ?
C14 C9 C10 119.28(17) . . ?
C10 C9 P1 118.05(13) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.34(18) . . ?
C12 C13 H13 119.8 . . ?
Fe1 C5 H5 124.9 . . ?
C4 C5 Fe1 70.81(10) . . ?
C4 C5 C1 108.28(15) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 Fe1 70.05(9) . . ?
C1 C5 H5 125.9 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C21 120.19(18) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.47(17) . . ?
C11 C10 H10 119.8 . . ?
P1 C7 H7A 109.9 . . ?
P1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 P1 109.08(12) . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.81(17) . . ?
C29 C28 H28 119.6 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.44(17) . . ?
C31 C32 H32 119.8 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.45(18) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.16(18) . . ?
C19 C20 H20 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.10(18) . . ?
C11 C12 H12 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.56(18) . . ?
C10 C11 C12 119.84(19) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C26 C21 P2 121.98(14) . . ?
C22 C21 P2 118.77(13) . . ?
C22 C21 C26 119.06(17) . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.63(17) . . ?
C17 C18 H18 120.2 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.65(18) . . ?
C23 C24 H24 120.2 . . ?
P2 C8 H8A 110.1 . . ?
P2 C8 H8B 110.1 . . ?
C7 C8 P2 107.83(12) . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
O6 C6 Fe1 179.10(16) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.13(18) . . ?
C30 C29 H29 119.9 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.30(18) . . ?
C24 C25 H25 119.8 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.48(17) . . ?
C30 C31 H31 119.8 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.25(18) . . ?
C16 C17 H17 119.9 . . ?
C29 C30 C31 119.59(18) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C22 C23 C24 120.22(19) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.42(17) . . ?
C17 C16 H16 119.8 . . ?

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
Fe1 P2 C27 C28 27.30(17) . . . . ?
Fe1 P2 C27 C32 -151.16(13) . . . . ?
Fe1 P2 C21 C26 -130.26(14) . . . . ?
Fe1 P2 C21 C22 44.60(16) . . . . ?
Fe1 P2 C8 C7 -43.30(13) . . . . ?
Fe1 P1 C15 C20 114.47(14) . . . . ?
Fe1 P1 C15 C16 -66.24(16) . . . . ?
Fe1 P1 C9 C14 139.20(13) . . . . ?
Fe1 P1 C9 C10 -45.30(15) . . . . ?
Fe1 P1 C7 C8 -34.10(14) . . . . ?
Fe1 C4 C3 C2 -60.15(12) . . . . ?
Fe1 C4 C5 C1 60.30(12) . . . . ?
Fe1 C1 C2 C3 60.29(12) . . . . ?
Fe1 C1 C5 C4 -60.78(12) . . . . ?
Fe1 C3 C2 C1 -59.76(12) . . . . ?
P2 C27 C28 C29 -176.70(15) . . . . ?
P2 C27 C32 C31 177.29(15) . . . . ?
P1 C15 C20 C19 177.62(15) . . . . ?
P1 C15 C16 C17 -177.86(15) . . . . ?
P1 C9 C10 C11 -175.34(14) . . . . ?
P1 C7 C8 P2 48.94(15) . . . . ?
C4 C3 C2 Fe1 60.11(12) . . . . ?
C4 C3 C2 C1 0.34(19) . . . . ?
C14 C9 C10 C11 0.3(3) . . . . ?
C14 C13 C12 C11 0.3(3) . . . . ?
C27 P2 C21 C26 97.24(16) . . . . ?
C27 P2 C21 C22 -87.90(16) . . . . ?
C27 P2 C8 C7 85.30(13) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C27 C32 C31 C30 0.0(3) . . . . ?
C15 P1 C9 C14 -88.96(15) . . . . ?
C15 P1 C9 C10 86.55(15) . . . . ?
C15 P1 C7 C8 -163.83(13) . . . . ?
C3 C4 C5 Fe1 -60.24(12) . . . . ?
C3 C4 C5 C1 0.1(2) . . . . ?
C2 C1 C5 Fe1 60.93(12) . . . . ?
C2 C1 C5 C4 0.1(2) . . . . ?
C9 P1 C15 C20 -12.65(17) . . . . ?
C9 P1 C15 C16 166.64(15) . . . . ?
C9 P1 C7 C8 88.58(14) . . . . ?
C9 C14 C13 C12 -1.2(3) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C13 C14 C9 P1 176.34(14) . . . . ?
C13 C14 C9 C10 0.9(3) . . . . ?
C13 C12 C11 C10 0.9(3) . . . . ?
C5 C4 C3 Fe1 59.90(12) . . . . ?
C5 C4 C3 C2 -0.25(19) . . . . ?
C5 C1 C2 Fe1 -60.59(12) . . . . ?
C5 C1 C2 C3 -0.3(2) . . . . ?
C7 P1 C15 C20 -124.26(16) . . . . ?
C7 P1 C15 C16 55.03(17) . . . . ?
C7 P1 C9 C14 20.10(16) . . . . ?
C7 P1 C9 C10 -164.40(14) . . . . ?
C28 C27 C32 C31 -1.2(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C32 C27 C28 C29 1.8(3) . . . . ?
C32 C31 C30 C29 0.7(3) . . . . ?
C19 C18 C17 C16 -1.1(3) . . . . ?
C20 C15 C16 C17 1.4(3) . . . . ?
C20 C19 C18 C17 0.8(3) . . . . ?
C21 P2 C27 C28 156.41(15) . . . . ?
C21 P2 C27 C32 -22.04(17) . . . . ?
C21 P2 C8 C7 -164.29(12) . . . . ?
C21 C26 C25 C24 0.3(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C18 C19 C20 C15 0.5(3) . . . . ?
C18 C17 C16 C15 -0.1(3) . . . . ?
C8 P2 C27 C28 -93.19(16) . . . . ?
C8 P2 C27 C32 88.36(16) . . . . ?
C8 P2 C21 C26 -14.20(17) . . . . ?
C8 P2 C21 C22 160.66(15) . . . . ?
C25 C26 C21 P2 173.36(15) . . . . ?
C25 C26 C21 C22 -1.5(3) . . . . ?
C25 C24 C23 C22 -1.2(3) . . . . ?
C23 C22 C21 P2 -173.69(15) . . . . ?
C23 C22 C21 C26 1.3(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C16 C15 C20 C19 -1.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.376
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# 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_ak-705-f5
_database_code_depnum_ccdc_archive 'CCDC 2269863'
loop_
_audit_author_name
_audit_author_address
'Slawomir Wojtulewski'
;University of Bialystok
Poland
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(I), C48 H38 Fe3 O4 P2'
_chemical_formula_sum            'C48 H38 Fe3 I2 O4 P2'
_chemical_formula_weight         1162.07
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H38 Fe2 I2 O4 P2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   21.4111(2)
_cell_length_b                   21.4111(2)
_cell_length_c                   19.0714(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8743.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21178
_cell_measurement_temperature    100.1(9)
_cell_measurement_theta_max      75.6550
_cell_measurement_theta_min      3.0900
_shelx_estimated_absorpt_T_max   0.460
_shelx_estimated_absorpt_T_min   0.192
_exptl_absorpt_coefficient_mu    20.013
_exptl_absorpt_correction_T_max  0.317
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 -12 0.0570
0 -5 12 0.0570
-14 -2 -1 0.0371
14 2 1 0.0371
2 -13 -3 0.0445
-2 13 3 0.0010

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.4720 5.0620 -11.5199 0.9223 0.3830 -0.0525
-0.4720 -5.0620 11.5199 -0.9223 -0.3830 0.0525
-13.7478 -1.9568 -0.5601 0.0075 0.0057 1.0000
13.7478 1.9568 0.5601 -0.0075 -0.0057 -1.0000
2.1608 -13.2583 -3.1718 -0.4780 0.8783 -0.0091
-2.1608 13.2583 3.1718 0.4780 -0.8783 0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37237
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.610
_diffrn_reflns_theta_min         4.130
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4052
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  38.00   1.00   24.20    --  -41.84  19.00  60.00   43
  2  ω      7.00  33.00   1.00   24.20    --   41.84  84.00  76.40   26
  3  ω      9.00  42.00   1.00   24.20    --   41.84  76.00 126.69   33
  4  ω      9.00  42.00   1.00   24.20    --   41.84  80.00 -96.20   33
  5  ω     14.00 115.00   1.00   24.20    --   41.84  57.00-180.00  101
  6  ω      6.00  83.00   1.00   24.20    --   41.84 -99.00 -30.00   77
  7  ω     30.00 106.00   1.00   96.81    --  112.00 -95.00 -30.00   76
  8  ω     86.00 178.00   1.00   96.81    --  112.00  45.00-180.00   92
  9  ω     39.00  72.00   1.00   96.81    --  112.00 -45.00  90.00   33
 10  ω     36.00 109.00   1.00   96.81    --  112.00-111.00 -90.00   73
 11  ω     39.00  72.00   1.00   96.81    --  112.00 -45.00  30.00   33
 12  ω     30.00 106.00   1.00   96.81    --  112.00 -95.00  60.00   76
 13  ω    103.00 178.00   1.00   96.81    --  112.00  77.00  90.00   75
 14  ω    104.00 178.00   1.00   96.81    --  112.00 111.00  90.00   74
 15  ω     36.00 109.00   1.00   96.81    --  112.00-111.00  30.00   73
 16  ω     36.00 109.00   1.00   96.81    --  112.00-111.00 -30.00   73
 17  ω     39.00  72.00   1.00   96.81    --  112.00 -45.00  60.00   33
 18  ω     86.00 178.00   1.00   96.81    --  112.00  45.00-150.00   92
 19  ω     40.00  93.00   1.00   96.81    --  112.00 -61.00-150.00   53
 20  ω    104.00 178.00   1.00   96.81    --  112.00 111.00 150.00   74
 21  ω     40.00  93.00   1.00   96.81    --  112.00 -61.00-120.00   53
 22  ω     60.00  86.00   1.00   96.81    --  112.00 -61.00  30.00   26
 23  ω     50.00  76.00   1.00   96.81    --  112.00-111.00 150.00   26
 24  ω     64.00 121.00   1.00   96.81    --  112.00 178.00 -60.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051657000
_diffrn_orient_matrix_UB_12      0.0492381000
_diffrn_orient_matrix_UB_13      -0.0586345000
_diffrn_orient_matrix_UB_21      0.0091736000
_diffrn_orient_matrix_UB_22      -0.0514771000
_diffrn_orient_matrix_UB_23      -0.0554872000
_diffrn_orient_matrix_UB_31      -0.0711634000
_diffrn_orient_matrix_UB_32      -0.0102310000
_diffrn_orient_matrix_UB_33      -0.0028498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                4427
_reflns_number_total             4570
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Flack x determined using 1908 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+24.7645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: I2(0.33) I2A(0.17)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C12(H12), C4(H4), C24(H24), C3(H3), C23(H23), C9(H9),
 C11(H11), C16(H16), C5(H5), C1(H1), C20(H20), C15(H15), C21(H21), C22(H22),
 C18(H18), C2(H2), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.63918(3) 0.250000 0.625000 0.04169(18) Uani 1 2 d S T P . .
Fe2 Fe 0.500000 0.500000 0.72451(7) 0.0275(3) Uani 1 2 d S T P . .
Fe1 Fe 0.68563(4) 0.50321(5) 0.59324(5) 0.0285(2) Uani 1 1 d . . . . .
P1 P 0.65985(7) 0.52049(7) 0.70546(8) 0.0261(3) Uani 1 1 d . . . . .
O7 O 0.6580(2) 0.6305(2) 0.5622(2) 0.0335(9) Uani 1 1 d . . . . .
O6 O 0.5708(3) 0.4459(3) 0.5473(3) 0.0452(13) Uani 1 1 d . . . . .
C10 C 0.4923(3) 0.5852(3) 0.7732(4) 0.0377(14) Uani 1 1 d . . . . .
H10 H 0.462699 0.595991 0.808225 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6684(3) 0.3945(3) 0.7438(4) 0.0314(12) Uani 1 1 d . . . . .
H14 H 0.667456 0.385955 0.694954 0.038 Uiso 1 1 calc R U . . .
C19 C 0.7068(3) 0.5835(3) 0.7421(3) 0.0314(12) Uani 1 1 d . . . . .
C13 C 0.6683(3) 0.4563(3) 0.7675(3) 0.0279(12) Uani 1 1 d . . . . .
C12 C 0.5390(3) 0.5707(3) 0.6648(4) 0.0324(13) Uani 1 1 d . . . . .
H12 H 0.545898 0.570356 0.615620 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7828(3) 0.5129(3) 0.5957(4) 0.0374(14) Uani 1 1 d . . . . .
H4 H 0.803814 0.545945 0.619024 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6855(3) 0.6455(3) 0.7414(4) 0.0383(15) Uani 1 1 d . . . . .
H24 H 0.644585 0.654309 0.724725 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7662(3) 0.4540(3) 0.6250(4) 0.0367(13) Uani 1 1 d . . . . .
H3 H 0.775826 0.440507 0.671252 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7228(3) 0.6939(4) 0.7645(4) 0.0430(17) Uani 1 1 d . . . . .
H23 H 0.708171 0.735734 0.762070 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5522(3) 0.5583(3) 0.7854(4) 0.0342(14) Uani 1 1 d . . . . .
H9 H 0.569503 0.548349 0.829864 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5819(3) 0.5488(3) 0.7181(3) 0.0280(11) Uani 1 1 d . . . . .
C11 C 0.4842(3) 0.5931(3) 0.6997(4) 0.0360(14) Uani 1 1 d . . . . .
H11 H 0.448449 0.610307 0.677531 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6701(4) 0.3571(4) 0.8624(4) 0.0426(16) Uani 1 1 d . . . . .
H16 H 0.670384 0.323400 0.894778 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7619(3) 0.5129(3) 0.5245(4) 0.0393(15) Uani 1 1 d . . . . .
H5 H 0.767605 0.545791 0.491611 0.047 Uiso 1 1 calc R U . . .
C1 C 0.7314(4) 0.4557(4) 0.5115(4) 0.0409(15) Uani 1 1 d . . . . .
H1 H 0.712793 0.443468 0.468396 0.049 Uiso 1 1 calc R U . . .
C20 C 0.7670(3) 0.5716(3) 0.7676(4) 0.0362(14) Uani 1 1 d . . . . .
H20 H 0.782600 0.530026 0.768186 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6698(3) 0.3451(3) 0.7920(4) 0.0338(13) Uani 1 1 d . . . . .
H15 H 0.670608 0.303171 0.775744 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8047(4) 0.6208(4) 0.7925(4) 0.0405(15) Uani 1 1 d . . . . .
H21 H 0.845375 0.612635 0.810082 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7818(4) 0.6811(4) 0.7912(4) 0.0424(17) Uani 1 1 d . . . . .
H22 H 0.806772 0.714234 0.808841 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6692(3) 0.4681(3) 0.8401(3) 0.0354(14) Uani 1 1 d . . . . .
H18 H 0.669295 0.509866 0.856807 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7332(3) 0.4189(3) 0.5747(4) 0.0401(15) Uani 1 1 d . . . . .
H2 H 0.715569 0.378601 0.581255 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6653(4) 0.5827(4) 0.5728(4) 0.0437(17) Uani 1 1 d . . . . .
C6 C 0.6125(4) 0.4702(3) 0.5677(4) 0.0388(15) Uani 1 1 d . . . . .
C17 C 0.6700(4) 0.4189(4) 0.8872(4) 0.0444(17) Uani 1 1 d . . . . .
H17 H 0.670381 0.426933 0.936191 0.053 Uiso 1 1 calc R U . . .
I2 I 0.59772(11) 0.49027(9) 1.02900(11) 0.0609(5) Uani 0.33 1 d . . P A 1
I2A I 0.5573(4) 0.5041(8) 1.0160(5) 0.159(4) Uani 0.17 1 d . . P B 2


_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
Fe2 C10 2.052(7) . ?
Fe2 C10 2.052(7) 2_665 ?
Fe2 C12 2.070(6) 2_665 ?
Fe2 C12 2.070(6) . ?
Fe2 C9 2.038(7) . ?
Fe2 C9 2.038(7) 2_665 ?
Fe2 C8 2.044(6) 2_665 ?
Fe2 C8 2.044(6) . ?
Fe2 C11 2.075(6) . ?
Fe2 C11 2.076(6) 2_665 ?
Fe1 P1 2.2410(18) . ?
Fe1 C4 2.091(7) . ?
Fe1 C3 2.110(7) . ?
Fe1 C5 2.105(7) . ?
Fe1 C1 2.104(7) . ?
Fe1 C2 2.103(7) . ?
Fe1 C7 1.799(9) . ?
Fe1 C6 1.785(8) . ?
P1 C19 1.821(7) . ?
P1 C13 1.823(7) . ?
P1 C8 1.792(6) . ?
O7 C7 1.054(10) . ?
O6 C6 1.105(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.424(10) . ?
C10 C11 1.421(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.399(9) . ?
C14 C15 1.402(9) . ?
C19 C24 1.404(9) . ?
C19 C20 1.403(10) . ?
C13 C18 1.407(9) . ?
C12 H12 0.9500 . ?
C12 C8 1.449(9) . ?
C12 C11 1.430(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.425(10) . ?
C4 C5 1.429(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.408(11) . ?
C23 H23 0.9500 . ?
C23 C22 1.391(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.447(9) . ?
C11 H11 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.366(10) . ?
C16 C17 1.406(12) . ?
C5 H5 0.9500 . ?
C5 C1 1.411(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.441(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.410(10) . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.379(12) . ?
C22 H22 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.384(10) . ?
C2 H2 0.9500 . ?
C17 H17 0.9500 . ?
I2A I2A 1.843(14) 3_567 ?
I2A I2A 1.843(14) 4_657 ?
I2A I2A 2.459(16) 2_665 ?

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
C10 Fe2 C10 126.2(5) . 2_665 ?
C10 Fe2 C12 68.4(3) 2_665 2_665 ?
C10 Fe2 C12 68.4(3) . . ?
C10 Fe2 C12 150.0(3) . 2_665 ?
C10 Fe2 C12 150.0(3) 2_665 . ?
C10 Fe2 C11 40.3(3) 2_665 2_665 ?
C10 Fe2 C11 165.7(3) 2_665 . ?
C10 Fe2 C11 165.7(3) . 2_665 ?
C10 Fe2 C11 40.3(3) . . ?
C12 Fe2 C12 113.3(4) . 2_665 ?
C12 Fe2 C11 120.8(3) . 2_665 ?
C12 Fe2 C11 120.8(3) 2_665 . ?
C12 Fe2 C11 40.4(3) 2_665 2_665 ?
C12 Fe2 C11 40.4(3) . . ?
C9 Fe2 C10 104.0(3) . 2_665 ?
C9 Fe2 C10 104.0(3) 2_665 . ?
C9 Fe2 C10 40.8(3) 2_665 2_665 ?
C9 Fe2 C10 40.8(3) . . ?
C9 Fe2 C12 169.2(3) 2_665 . ?
C9 Fe2 C12 69.2(3) . . ?
C9 Fe2 C12 69.2(3) 2_665 2_665 ?
C9 Fe2 C12 169.2(3) . 2_665 ?
C9 Fe2 C9 110.5(4) . 2_665 ?
C9 Fe2 C8 41.5(3) 2_665 2_665 ?
C9 Fe2 C8 144.8(3) . 2_665 ?
C9 Fe2 C8 41.5(3) . . ?
C9 Fe2 C8 144.8(3) 2_665 . ?
C9 Fe2 C11 128.9(3) 2_665 . ?
C9 Fe2 C11 68.3(3) . . ?
C9 Fe2 C11 128.9(3) . 2_665 ?
C9 Fe2 C11 68.3(3) 2_665 2_665 ?
C8 Fe2 C10 69.0(3) . . ?
C8 Fe2 C10 69.1(3) 2_665 2_665 ?
C8 Fe2 C10 114.3(3) 2_665 . ?
C8 Fe2 C10 114.3(3) . 2_665 ?
C8 Fe2 C12 133.3(3) 2_665 . ?
C8 Fe2 C12 41.2(3) . . ?
C8 Fe2 C12 41.2(3) 2_665 2_665 ?
C8 Fe2 C12 133.3(3) . 2_665 ?
C8 Fe2 C8 173.1(4) . 2_665 ?
C8 Fe2 C11 68.6(3) . . ?
C8 Fe2 C11 109.7(2) . 2_665 ?
C8 Fe2 C11 109.7(2) 2_665 . ?
C8 Fe2 C11 68.6(3) 2_665 2_665 ?
C11 Fe2 C11 153.7(4) . 2_665 ?
C4 Fe1 P1 102.0(2) . . ?
C4 Fe1 C3 39.7(3) . . ?
C4 Fe1 C5 39.8(3) . . ?
C4 Fe1 C1 66.5(3) . . ?
C4 Fe1 C2 66.8(3) . . ?
C3 Fe1 P1 90.5(2) . . ?
C5 Fe1 P1 140.3(2) . . ?
C5 Fe1 C3 66.1(3) . . ?
C1 Fe1 P1 154.5(2) . . ?
C1 Fe1 C3 65.8(3) . . ?
C1 Fe1 C5 39.2(3) . . ?
C2 Fe1 P1 114.9(2) . . ?
C2 Fe1 C3 39.0(3) . . ?
C2 Fe1 C5 66.7(3) . . ?
C2 Fe1 C1 40.1(3) . . ?
C7 Fe1 P1 89.5(2) . . ?
C7 Fe1 C4 98.7(3) . . ?
C7 Fe1 C3 137.1(3) . . ?
C7 Fe1 C5 87.7(3) . . ?
C7 Fe1 C1 114.2(3) . . ?
C7 Fe1 C2 153.2(3) . . ?
C6 Fe1 P1 96.3(2) . . ?
C6 Fe1 C4 156.6(3) . . ?
C6 Fe1 C3 126.7(3) . . ?
C6 Fe1 C5 123.3(3) . . ?
C6 Fe1 C1 90.8(3) . . ?
C6 Fe1 C2 92.2(3) . . ?
C6 Fe1 C7 96.0(3) . . ?
C19 P1 Fe1 110.6(2) . . ?
C19 P1 C13 104.8(3) . . ?
C13 P1 Fe1 118.1(2) . . ?
C8 P1 Fe1 114.4(2) . . ?
C8 P1 C19 102.3(3) . . ?
C8 P1 C13 105.0(3) . . ?
Fe2 C10 H10 126.1 . . ?
C9 C10 Fe2 69.1(4) . . ?
C9 C10 H10 125.7 . . ?
C11 C10 Fe2 70.7(4) . . ?
C11 C10 H10 125.7 . . ?
C11 C10 C9 108.6(6) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(6) . . ?
C15 C14 H14 119.9 . . ?
C24 C19 P1 121.2(5) . . ?
C20 C19 P1 120.4(5) . . ?
C20 C19 C24 118.3(6) . . ?
C14 C13 P1 120.2(5) . . ?
C14 C13 C18 119.2(6) . . ?
C18 C13 P1 120.3(5) . . ?
Fe2 C12 H12 126.9 . . ?
C8 C12 Fe2 68.4(3) . . ?
C8 C12 H12 126.2 . . ?
C11 C12 Fe2 70.0(4) . . ?
C11 C12 H12 126.2 . . ?
C11 C12 C8 107.6(6) . . ?
Fe1 C4 H4 123.7 . . ?
C3 C4 Fe1 70.9(4) . . ?
C3 C4 H4 126.4 . . ?
C3 C4 C5 107.2(6) . . ?
C5 C4 Fe1 70.6(4) . . ?
C5 C4 H4 126.4 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.2(7) . . ?
C23 C24 H24 119.4 . . ?
Fe1 C3 H3 126.6 . . ?
C4 C3 Fe1 69.4(4) . . ?
C4 C3 H3 125.4 . . ?
C2 C3 Fe1 70.2(4) . . ?
C2 C3 C4 109.2(7) . . ?
C2 C3 H3 125.4 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.7(7) . . ?
C22 C23 H23 120.2 . . ?
Fe2 C9 H9 125.9 . . ?
C10 C9 Fe2 70.2(4) . . ?
C10 C9 H9 126.0 . . ?
C10 C9 C8 107.9(6) . . ?
C8 C9 Fe2 69.5(3) . . ?
C8 C9 H9 126.0 . . ?
P1 C8 Fe2 129.4(3) . . ?
C12 C8 Fe2 70.3(3) . . ?
C12 C8 P1 127.3(5) . . ?
C9 C8 Fe2 69.0(3) . . ?
C9 C8 P1 125.2(5) . . ?
C9 C8 C12 107.3(6) . . ?
Fe2 C11 H11 127.3 . . ?
C10 C11 Fe2 69.0(4) . . ?
C10 C11 C12 108.6(6) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 Fe2 69.6(3) . . ?
C12 C11 H11 125.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(6) . . ?
C17 C16 H16 119.7 . . ?
Fe1 C5 H5 125.7 . . ?
C4 C5 Fe1 69.6(4) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 Fe1 70.4(4) . . ?
C1 C5 C4 108.1(6) . . ?
C1 C5 H5 125.9 . . ?
Fe1 C1 H1 125.4 . . ?
C5 C1 Fe1 70.5(4) . . ?
C5 C1 H1 125.8 . . ?
C5 C1 C2 108.4(7) . . ?
C2 C1 Fe1 69.9(4) . . ?
C2 C1 H1 125.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(7) . . ?
C21 C20 H20 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(7) . . ?
C22 C21 H21 120.3 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.9(7) . . ?
C21 C22 H22 119.6 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(7) . . ?
C17 C18 H18 119.9 . . ?
Fe1 C2 H2 124.4 . . ?
C3 C2 Fe1 70.8(4) . . ?
C3 C2 C1 107.0(6) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 Fe1 70.0(4) . . ?
C1 C2 H2 126.5 . . ?
O7 C7 Fe1 174.3(8) . . ?
O6 C6 Fe1 172.7(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
I2A I2A I2A 48.15(16) 4_657 2_665 ?
I2A I2A I2A 48.15(16) 3_567 2_665 ?
I2A I2A I2A 83.7(3) 4_657 3_567 ?

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
Fe2 C10 C9 C8 59.5(4) . . . . ?
Fe2 C10 C11 C12 -58.5(4) . . . . ?
Fe2 C12 C8 P1 125.1(5) . . . . ?
Fe2 C12 C8 C9 -59.3(4) . . . . ?
Fe2 C12 C11 C10 58.1(5) . . . . ?
Fe2 C9 C8 P1 -124.1(5) . . . . ?
Fe2 C9 C8 C12 60.2(4) . . . . ?
Fe1 P1 C19 C24 93.2(6) . . . . ?
Fe1 P1 C19 C20 -82.7(6) . . . . ?
Fe1 P1 C13 C14 -22.7(6) . . . . ?
Fe1 P1 C13 C18 162.9(4) . . . . ?
Fe1 P1 C8 Fe2 83.6(4) . . . . ?
Fe1 P1 C8 C12 -10.9(6) . . . . ?
Fe1 P1 C8 C9 174.3(4) . . . . ?
Fe1 C4 C3 C2 59.1(5) . . . . ?
Fe1 C4 C5 C1 -60.1(5) . . . . ?
Fe1 C3 C2 C1 61.0(5) . . . . ?
Fe1 C5 C1 C2 -59.9(5) . . . . ?
Fe1 C1 C2 C3 -61.4(5) . . . . ?
P1 C19 C24 C23 -175.3(6) . . . . ?
P1 C19 C20 C21 176.6(5) . . . . ?
P1 C13 C18 C17 174.2(6) . . . . ?
C10 C9 C8 Fe2 -59.9(5) . . . . ?
C10 C9 C8 P1 176.0(4) . . . . ?
C10 C9 C8 C12 0.3(7) . . . . ?
C14 C13 C18 C17 -0.3(10) . . . . ?
C19 P1 C13 C14 -146.4(5) . . . . ?
C19 P1 C13 C18 39.2(6) . . . . ?
C19 P1 C8 Fe2 -156.7(4) . . . . ?
C19 P1 C8 C12 108.7(5) . . . . ?
C19 P1 C8 C9 -66.1(6) . . . . ?
C19 C24 C23 C22 -2.3(11) . . . . ?
C19 C20 C21 C22 -0.3(11) . . . . ?
C13 P1 C19 C24 -138.4(6) . . . . ?
C13 P1 C19 C20 45.6(6) . . . . ?
C13 P1 C8 Fe2 -47.5(5) . . . . ?
C13 P1 C8 C12 -142.1(5) . . . . ?
C13 P1 C8 C9 43.1(6) . . . . ?
C13 C14 C15 C16 1.1(10) . . . . ?
C13 C18 C17 C16 0.3(12) . . . . ?
C4 C3 C2 Fe1 -58.6(5) . . . . ?
C4 C3 C2 C1 2.3(8) . . . . ?
C4 C5 C1 Fe1 59.6(5) . . . . ?
C4 C5 C1 C2 -0.3(8) . . . . ?
C24 C19 C20 C21 0.6(10) . . . . ?
C24 C23 C22 C21 2.5(11) . . . . ?
C3 C4 C5 Fe1 61.8(4) . . . . ?
C3 C4 C5 C1 1.8(7) . . . . ?
C9 C10 C11 Fe2 58.9(5) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C8 P1 C19 C24 -29.0(6) . . . . ?
C8 P1 C19 C20 155.0(6) . . . . ?
C8 P1 C13 C14 106.3(5) . . . . ?
C8 P1 C13 C18 -68.1(6) . . . . ?
C8 C12 C11 Fe2 -58.3(4) . . . . ?
C8 C12 C11 C10 -0.2(7) . . . . ?
C11 C10 C9 Fe2 -59.9(5) . . . . ?
C11 C10 C9 C8 -0.4(7) . . . . ?
C11 C12 C8 Fe2 59.3(4) . . . . ?
C11 C12 C8 P1 -175.6(4) . . . . ?
C11 C12 C8 C9 0.0(7) . . . . ?
C5 C4 C3 Fe1 -61.6(5) . . . . ?
C5 C4 C3 C2 -2.6(7) . . . . ?
C5 C1 C2 Fe1 60.2(5) . . . . ?
C5 C1 C2 C3 -1.2(8) . . . . ?
C20 C19 C24 C23 0.7(11) . . . . ?
C20 C21 C22 C23 -1.2(11) . . . . ?
C15 C14 C13 P1 -174.9(5) . . . . ?
C15 C14 C13 C18 -0.4(9) . . . . ?
C15 C16 C17 C18 0.3(12) . . . . ?
C17 C16 C15 C14 -1.0(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.824
_oxdiff_exptl_absorpt_empirical_full_min 0.612
