# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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#######################################################################

data_final11
_database_code_depnum_ccdc_archive 'CCDC 2341812'
loop_
_audit_author_name
_audit_author_address
'Joseph Zurakowski'
;University of Windsor
Canada
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-06-07 downloaded from the CCDC.
;
_audit_creation_date             2023-06-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 Fe2 I2 P4, C6, 0.28[C6H6]'
_chemical_formula_sum            'C54 H98 Fe2 I2 P4'
_chemical_formula_weight         1236.70
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.878(5)
_cell_length_b                   11.878(8)
_cell_length_c                   15.700(8)
_cell_angle_alpha                69.02(3)
_cell_angle_beta                 75.24(3)
_cell_angle_gamma                75.18(3)
_cell_volume                     1469.7(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1058 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.9126.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            96963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.404
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6298
_reflns_number_total             7331
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         7331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+3.1634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C1(H1A,H1B), C23(H23A,H23B), C16(H16A,H16B), C13(H13A,H13B),
 C19(H19A,H19B), C17(H17A,H17B), C11(H11A,H11B), C20(H20A,H20B), C12(H12A,H12B),
  C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C25(H25), C27(H27)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C24(H24A,H24B,H24C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C),
 C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C21(H21A,H21B,H21C), C15(H15A,H15B,H15C)
;
_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 -0.02415(3) 0.42228(2) 0.31827(2) 0.03492(9) Uani 1 1 d . . . . .
Fe1 Fe 0.28967(5) 0.38284(4) 0.26019(3) 0.02071(10) Uani 1 1 d . . . . .
P2 P 0.29027(11) 0.57064(8) 0.25482(6) 0.02882(18) Uani 1 1 d . . . . .
P1 P 0.32806(11) 0.33424(9) 0.40469(6) 0.02986(19) Uani 1 1 d . . . . .
C22 C 0.5281(4) 0.2602(3) 0.4296(2) 0.0297(7) Uani 1 1 d . . . . .
H22A H 0.556375 0.181510 0.415768 0.036 Uiso 1 1 calc R U . . .
H22B H 0.603514 0.312898 0.386275 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5035(4) 0.3161(3) 0.1842(2) 0.0246(6) Uani 1 1 d . . . . .
C2 C 0.4085(4) 0.4091(3) 0.1221(2) 0.0237(6) Uani 1 1 d . . . . .
C10 C 0.6749(4) 0.3124(4) 0.1837(3) 0.0351(8) Uani 1 1 d . . . . .
H10A H 0.691184 0.395240 0.173051 0.053 Uiso 1 1 calc R U . . .
H10B H 0.742447 0.280911 0.134127 0.053 Uiso 1 1 calc R U . . .
H10C H 0.702505 0.258470 0.243610 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2631(4) 0.3705(3) 0.1343(2) 0.0264(6) Uani 1 1 d . . . . .
C4 C 0.2693(4) 0.2514(3) 0.2036(2) 0.0279(6) Uani 1 1 d . . . . .
C5 C 0.4171(4) 0.2175(3) 0.2329(2) 0.0267(6) Uani 1 1 d . . . . .
C1 C 0.4639(4) 0.5168(3) 0.0450(2) 0.0286(7) Uani 1 1 d . . . . .
H1A H 0.544380 0.543668 0.063298 0.034 Uiso 1 1 calc R U . . .
H1B H 0.373436 0.585857 0.033982 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5530(5) 0.2339(4) 0.5284(3) 0.0368(8) Uani 1 1 d . . . . .
H23A H 0.522746 0.311308 0.544098 0.044 Uiso 1 1 calc R U . . .
H23B H 0.483239 0.176989 0.572491 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4873(4) 0.6140(3) 0.2289(3) 0.0330(7) Uani 1 1 d . . . . .
H16A H 0.553037 0.549119 0.271429 0.040 Uiso 1 1 calc R U . . .
H16B H 0.537471 0.612904 0.165170 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7241(5) 0.1779(4) 0.5388(3) 0.0362(8) Uani 1 1 d . . . . .
H24A H 0.793045 0.235418 0.496920 0.054 Uiso 1 1 calc R U . . .
H24B H 0.754451 0.101335 0.523136 0.054 Uiso 1 1 calc R U . . .
H24C H 0.735297 0.160766 0.602955 0.054 Uiso 1 1 calc R U . . .
C7 C 0.1351(5) 0.4353(4) 0.0778(3) 0.0400(9) Uani 1 1 d . . . . .
H7A H 0.031327 0.429395 0.118293 0.060 Uiso 1 1 calc R U . . .
H7B H 0.145903 0.397093 0.030124 0.060 Uiso 1 1 calc R U . . .
H7C H 0.144490 0.521767 0.048114 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4812(5) 0.0914(3) 0.2909(3) 0.0387(8) Uani 1 1 d . . . . .
H9A H 0.572661 0.094341 0.313676 0.058 Uiso 1 1 calc R U . . .
H9B H 0.513980 0.036037 0.253173 0.058 Uiso 1 1 calc R U . . .
H9C H 0.398872 0.061450 0.343611 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1733(5) 0.7030(4) 0.1752(3) 0.0412(9) Uani 1 1 d . . . . .
H13A H 0.246449 0.734216 0.116554 0.049 Uiso 1 1 calc R U . . .
H13B H 0.093885 0.671235 0.160100 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2008(5) 0.2479(4) 0.5064(3) 0.0365(8) Uani 1 1 d . . . . .
H19A H 0.229126 0.248771 0.563161 0.044 Uiso 1 1 calc R U . . .
H19B H 0.089358 0.290098 0.505156 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4962(5) 0.7366(4) 0.2357(3) 0.0374(8) Uani 1 1 d . . . . .
H17A H 0.454002 0.803578 0.183652 0.045 Uiso 1 1 calc R U . . .
H17B H 0.429084 0.746871 0.294308 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2995(6) 0.4784(4) 0.4366(3) 0.0421(9) Uani 1 1 d . . . . .
H11A H 0.239537 0.466226 0.500693 0.051 Uiso 1 1 calc R U . . .
H11B H 0.404000 0.495813 0.434089 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6637(5) 0.7460(4) 0.2330(4) 0.0469(10) Uani 1 1 d . . . . .
H18A H 0.731636 0.731599 0.176650 0.070 Uiso 1 1 calc R U . . .
H18B H 0.702494 0.684529 0.287606 0.070 Uiso 1 1 calc R U . . .
H18C H 0.665680 0.828127 0.233058 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2133(5) 0.1163(4) 0.5118(3) 0.0423(9) Uani 1 1 d . . . . .
H20A H 0.326101 0.076069 0.505121 0.051 Uiso 1 1 calc R U . . .
H20B H 0.170198 0.114434 0.460136 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2106(5) 0.5854(4) 0.3706(3) 0.0372(8) Uani 1 1 d . . . . .
H12A H 0.226433 0.663749 0.372847 0.045 Uiso 1 1 calc R U . . .
H12B H 0.095770 0.583363 0.387260 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1492(5) 0.1694(4) 0.2314(3) 0.0422(9) Uani 1 1 d . . . . .
H8A H 0.147208 0.118546 0.296368 0.063 Uiso 1 1 calc R U . . .
H8B H 0.177954 0.116422 0.191943 0.063 Uiso 1 1 calc R U . . .
H8C H 0.044137 0.219674 0.224016 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1198(5) 0.0443(4) 0.6064(3) 0.0460(10) Uani 1 1 d . . . . .
H21A H 0.129375 -0.040565 0.608230 0.069 Uiso 1 1 calc R U . . .
H21B H 0.007861 0.083469 0.612639 0.069 Uiso 1 1 calc R U . . .
H21C H 0.163695 0.044865 0.657497 0.069 Uiso 1 1 calc R U . . .
C15 C 0.0014(6) 0.9111(4) 0.1377(4) 0.0544(12) Uani 1 1 d . . . . .
H15A H 0.078110 0.942271 0.081986 0.082 Uiso 1 1 calc R U . . .
H15B H -0.055092 0.977902 0.163083 0.082 Uiso 1 1 calc R U . . .
H15C H -0.074677 0.878381 0.121736 0.082 Uiso 1 1 calc R U . . .
C14 C 0.0881(6) 0.8096(4) 0.2098(4) 0.0543(12) Uani 1 1 d . . . . .
H14A H 0.165534 0.842721 0.225433 0.065 Uiso 1 1 calc R U . . .
H14B H 0.010907 0.780938 0.267124 0.065 Uiso 1 1 calc R U . . .
C26 C 0.6148(7) 0.0282(6) 0.0304(3) 0.0591(13) Uani 1 1 d . . . . .
H26 H 0.693456 0.047244 0.051641 0.071 Uiso 1 1 calc R U . . .
C25 C 0.3498(6) 0.0688(5) 0.0044(4) 0.0582(12) Uani 1 1 d . . . . .
H25 H 0.245746 0.116081 0.007850 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4636(7) 0.0975(5) 0.0340(3) 0.0564(12) Uani 1 1 d . . . . .
H27 H 0.438409 0.165178 0.057064 0.068 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
I1 Fe1 2.6751(15) . ?
Fe1 P2 2.2033(18) . ?
Fe1 P1 2.2254(15) . ?
Fe1 C6 2.100(3) . ?
Fe1 C2 2.105(3) . ?
Fe1 C3 2.108(3) . ?
Fe1 C4 2.116(3) . ?
Fe1 C5 2.131(4) . ?
P2 C16 1.855(4) . ?
P2 C13 1.879(4) . ?
P2 C12 1.829(4) . ?
P1 C22 1.841(4) . ?
P1 C19 1.838(4) . ?
P1 C11 1.890(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.531(5) . ?
C6 C2 1.433(4) . ?
C6 C10 1.509(5) . ?
C6 C5 1.437(5) . ?
C2 C3 1.424(4) . ?
C2 C1 1.501(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 C4 1.440(5) . ?
C3 C7 1.499(5) . ?
C4 C5 1.415(5) . ?
C4 C8 1.506(5) . ?
C5 C9 1.499(5) . ?
C1 C1 1.543(6) 2_665 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.520(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.506(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.511(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.508(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.507(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.566(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C14 1.523(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C25 1.379(8) 2_655 ?
C26 C27 1.383(8) . ?
C25 H25 0.9500 . ?
C25 C27 1.372(8) . ?
C27 H27 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 I1 88.64(4) . . ?
P2 Fe1 P1 83.66(5) . . ?
P1 Fe1 I1 90.37(5) . . ?
C6 Fe1 I1 155.88(9) . . ?
C6 Fe1 P2 109.53(10) . . ?
C6 Fe1 P1 106.86(10) . . ?
C6 Fe1 C2 39.85(12) . . ?
C6 Fe1 C3 66.83(13) . . ?
C6 Fe1 C4 66.43(13) . . ?
C6 Fe1 C5 39.70(13) . . ?
C2 Fe1 I1 126.43(9) . . ?
C2 Fe1 P2 93.48(10) . . ?
C2 Fe1 P1 143.09(10) . . ?
C2 Fe1 C3 39.50(12) . . ?
C2 Fe1 C4 66.33(13) . . ?
C2 Fe1 C5 66.22(13) . . ?
C3 Fe1 I1 91.71(10) . . ?
C3 Fe1 P2 113.72(10) . . ?
C3 Fe1 P1 162.53(10) . . ?
C3 Fe1 C4 39.85(13) . . ?
C3 Fe1 C5 66.20(13) . . ?
C4 Fe1 I1 90.17(10) . . ?
C4 Fe1 P2 153.50(10) . . ?
C4 Fe1 P1 122.82(10) . . ?
C4 Fe1 C5 38.91(13) . . ?
C5 Fe1 I1 122.64(10) . . ?
C5 Fe1 P2 148.53(10) . . ?
C5 Fe1 P1 98.26(10) . . ?
C16 P2 Fe1 116.35(13) . . ?
C16 P2 C13 103.96(19) . . ?
C13 P2 Fe1 118.73(15) . . ?
C12 P2 Fe1 108.74(13) . . ?
C12 P2 C16 102.03(18) . . ?
C12 P2 C13 105.28(19) . . ?
C22 P1 Fe1 118.05(12) . . ?
C22 P1 C11 100.67(19) . . ?
C19 P1 Fe1 123.03(14) . . ?
C19 P1 C22 102.42(18) . . ?
C19 P1 C11 99.1(2) . . ?
C11 P1 Fe1 109.89(14) . . ?
P1 C22 H22A 108.1 . . ?
P1 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 P1 116.8(3) . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C2 C6 Fe1 70.28(18) . . ?
C2 C6 C10 125.3(3) . . ?
C2 C6 C5 107.5(3) . . ?
C10 C6 Fe1 132.9(2) . . ?
C5 C6 Fe1 71.31(18) . . ?
C5 C6 C10 126.1(3) . . ?
C6 C2 Fe1 69.87(17) . . ?
C6 C2 C1 125.6(3) . . ?
C3 C2 Fe1 70.37(18) . . ?
C3 C2 C6 108.4(3) . . ?
C3 C2 C1 125.0(3) . . ?
C1 C2 Fe1 134.1(2) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C3 Fe1 70.12(18) . . ?
C2 C3 C4 107.5(3) . . ?
C2 C3 C7 126.1(3) . . ?
C4 C3 Fe1 70.37(19) . . ?
C4 C3 C7 126.1(3) . . ?
C7 C3 Fe1 130.0(3) . . ?
C3 C4 Fe1 69.77(19) . . ?
C3 C4 C8 126.1(3) . . ?
C5 C4 Fe1 71.09(19) . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 C8 125.1(3) . . ?
C8 C4 Fe1 130.8(3) . . ?
C6 C5 Fe1 68.99(18) . . ?
C6 C5 C9 126.4(3) . . ?
C4 C5 Fe1 70.00(19) . . ?
C4 C5 C6 108.2(3) . . ?
C4 C5 C9 124.5(3) . . ?
C9 C5 Fe1 135.2(2) . . ?
C2 C1 C1 110.8(3) . 2_665 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C1 C1 H1A 109.5 2_665 . ?
C1 C1 H1B 109.5 2_665 . ?
H1A C1 H1B 108.1 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.6(3) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
P2 C16 H16A 107.6 . . ?
P2 C16 H16B 107.6 . . ?
H16A C16 H16B 107.1 . . ?
C17 C16 P2 118.7(3) . . ?
C17 C16 H16A 107.6 . . ?
C17 C16 H16B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C13 H13A 108.0 . . ?
P2 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 P2 117.2(3) . . ?
C14 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
P1 C19 H19A 108.7 . . ?
P1 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 P1 114.1(3) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 111.9(3) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
P1 C11 H11A 109.6 . . ?
P1 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 P1 110.3(3) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 C21 111.0(3) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
P2 C12 H12A 110.4 . . ?
P2 C12 H12B 110.4 . . ?
C11 C12 P2 106.5(3) . . ?
C11 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C13 C14 C15 111.6(4) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C25 C26 H26 120.4 2_655 . ?
C25 C26 C27 119.2(5) 2_655 . ?
C27 C26 H26 120.4 . . ?
C26 C25 H25 119.7 2_655 . ?
C27 C25 C26 120.5(5) . 2_655 ?
C27 C25 H25 119.7 . . ?
C26 C27 H27 119.9 . . ?
C25 C27 C26 120.2(5) . . ?
C25 C27 H27 119.9 . . ?

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 C16 C17 -172.7(3) . . . . ?
Fe1 P2 C13 C14 141.7(3) . . . . ?
Fe1 P2 C12 C11 50.3(3) . . . . ?
Fe1 P1 C22 C23 176.9(2) . . . . ?
Fe1 P1 C19 C20 67.6(3) . . . . ?
Fe1 P1 C11 C12 17.5(3) . . . . ?
Fe1 C6 C2 C3 -60.1(2) . . . . ?
Fe1 C6 C2 C1 130.5(3) . . . . ?
Fe1 C6 C5 C4 59.2(2) . . . . ?
Fe1 C6 C5 C9 -131.4(3) . . . . ?
Fe1 C2 C3 C4 -60.8(2) . . . . ?
Fe1 C2 C3 C7 125.6(4) . . . . ?
Fe1 C2 C1 C1 -176.3(3) . . . 2_665 ?
Fe1 C3 C4 C5 -60.9(2) . . . . ?
Fe1 C3 C4 C8 126.4(4) . . . . ?
Fe1 C4 C5 C6 -58.6(2) . . . . ?
Fe1 C4 C5 C9 131.8(3) . . . . ?
P2 C16 C17 C18 167.7(3) . . . . ?
P2 C13 C14 C15 178.8(3) . . . . ?
P1 C22 C23 C24 -177.5(3) . . . . ?
P1 C19 C20 C21 172.3(3) . . . . ?
P1 C11 C12 P2 -40.9(3) . . . . ?
C22 P1 C19 C20 -68.3(3) . . . . ?
C22 P1 C11 C12 142.7(3) . . . . ?
C6 C2 C3 Fe1 59.7(2) . . . . ?
C6 C2 C3 C4 -1.0(4) . . . . ?
C6 C2 C3 C7 -174.7(3) . . . . ?
C6 C2 C1 C1 87.7(5) . . . 2_665 ?
C2 C6 C5 Fe1 -61.3(2) . . . . ?
C2 C6 C5 C4 -2.1(4) . . . . ?
C2 C6 C5 C9 167.3(3) . . . . ?
C2 C3 C4 Fe1 60.6(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2 C3 C4 C8 -173.0(3) . . . . ?
C10 C6 C2 Fe1 -129.3(3) . . . . ?
C10 C6 C2 C3 170.7(3) . . . . ?
C10 C6 C2 C1 1.2(5) . . . . ?
C10 C6 C5 Fe1 130.0(3) . . . . ?
C10 C6 C5 C4 -170.7(3) . . . . ?
C10 C6 C5 C9 -1.3(5) . . . . ?
C3 C2 C1 C1 -80.1(5) . . . 2_665 ?
C3 C4 C5 Fe1 60.1(2) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C3 C4 C5 C9 -168.2(3) . . . . ?
C5 C6 C2 Fe1 62.0(2) . . . . ?
C5 C6 C2 C3 1.9(4) . . . . ?
C5 C6 C2 C1 -167.5(3) . . . . ?
C1 C2 C3 Fe1 -130.7(3) . . . . ?
C1 C2 C3 C4 168.5(3) . . . . ?
C1 C2 C3 C7 -5.1(5) . . . . ?
C16 P2 C13 C14 -87.2(4) . . . . ?
C16 P2 C12 C11 -73.1(3) . . . . ?
C7 C3 C4 Fe1 -125.8(4) . . . . ?
C7 C3 C4 C5 173.3(3) . . . . ?
C7 C3 C4 C8 0.7(6) . . . . ?
C13 P2 C16 C17 54.7(4) . . . . ?
C13 P2 C12 C11 178.6(3) . . . . ?
C19 P1 C22 C23 -44.5(3) . . . . ?
C19 P1 C11 C12 -112.7(3) . . . . ?
C11 P1 C22 C23 57.4(3) . . . . ?
C11 P1 C19 C20 -171.4(3) . . . . ?
C12 P2 C16 C17 -54.6(3) . . . . ?
C12 P2 C13 C14 19.7(4) . . . . ?
C8 C4 C5 Fe1 -127.2(4) . . . . ?
C8 C4 C5 C6 174.2(3) . . . . ?
C8 C4 C5 C9 4.6(5) . . . . ?
C26 C25 C27 C26 -0.9(9) 2_655 . . . ?
C25 C26 C27 C25 0.8(9) 2_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
