# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x2988fin
_database_code_depnum_ccdc_archive 'CCDC 2144693'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H26 Fe P2'
_chemical_formula_sum            'C29 H26 Fe P2'
_chemical_formula_weight         492.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   7.8372(2)
_cell_length_b                   19.1823(5)
_cell_length_c                   15.8804(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.495(2)
_cell_angle_gamma                90
_cell_volume                     2386.58(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7947
_cell_measurement_theta_min      2.4740
_cell_measurement_theta_max      27.0730

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.781
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            45581
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         30.692
_diffrn_reflns_theta_full        28.285
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6894
_reflns_number_gt                4513
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    SHELXT-2014-5
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_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)+(0.0496P)²+0.6221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6894
_refine_ls_number_parameters     393
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44653(4) 0.81012(2) 0.32723(2) 0.02442(10) Uani 1 1 d . . . . .
P1 P 0.52596(8) 0.91239(3) 0.39511(4) 0.02820(15) Uani 1 1 d . . . . .
P2 P 0.72477(8) 0.85140(3) 0.34441(4) 0.02780(15) Uani 1 1 d . . . . .
C1 C 0.6588(3) 0.77193(12) 0.39198(14) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.5155(3) 0.77526(12) 0.44616(14) 0.0242(5) Uani 1 1 d . . . . .
C3 C 0.4354(3) 0.84206(12) 0.45240(15) 0.0240(5) Uani 1 1 d . . . . .
C4 C 0.7636(3) 0.70900(12) 0.37698(16) 0.0273(5) Uani 1 1 d . . . . .
C5 C 0.7976(3) 0.68690(13) 0.29564(16) 0.0291(5) Uani 1 1 d . . . . .
C6 C 0.9022(3) 0.62944(13) 0.28181(17) 0.0328(6) Uani 1 1 d . . . . .
C7 C 0.9769(3) 0.59318(13) 0.34834(17) 0.0330(6) Uani 1 1 d . . . . .
C8 C 0.9447(3) 0.61605(13) 0.42982(17) 0.0326(6) Uani 1 1 d . . . . .
C9 C 0.8388(3) 0.67221(13) 0.44435(17) 0.0297(5) Uani 1 1 d . . . . .
C10 C 1.0914(4) 0.53196(16) 0.3330(2) 0.0442(7) Uani 1 1 d . . . . .
C11 C 0.4597(3) 0.71317(12) 0.49447(15) 0.0242(5) Uani 1 1 d . . . . .
C12 C 0.4315(3) 0.64830(12) 0.45739(16) 0.0272(5) Uani 1 1 d . . . . .
C13 C 0.3961(3) 0.59054(13) 0.50633(16) 0.0307(5) Uani 1 1 d . . . . .
C14 C 0.3858(3) 0.59533(13) 0.59305(16) 0.0309(5) Uani 1 1 d . . . . .
C15 C 0.4096(3) 0.66057(14) 0.62927(17) 0.0303(5) Uani 1 1 d . . . . .
C16 C 0.4470(3) 0.71859(13) 0.58146(15) 0.0273(5) Uani 1 1 d . . . . .
C17 C 0.3565(4) 0.53234(16) 0.6467(2) 0.0465(7) Uani 1 1 d D . . . .
C18 C 0.2778(3) 0.85798(12) 0.49957(14) 0.0250(5) Uani 1 1 d . . . . .
C19 C 0.1332(3) 0.81583(13) 0.49898(16) 0.0279(5) Uani 1 1 d . . . . .
C20 C -0.0130(3) 0.83736(14) 0.53846(15) 0.0289(5) Uani 1 1 d . . . . .
C21 C -0.0222(3) 0.90076(14) 0.58003(16) 0.0318(6) Uani 1 1 d . . . . .
C22 C 0.1230(4) 0.94179(14) 0.58266(18) 0.0359(6) Uani 1 1 d . . . . .
C23 C 0.2707(3) 0.92090(13) 0.54368(17) 0.0323(6) Uani 1 1 d . . . . .
C24 C -0.1863(4) 0.92514(17) 0.6182(2) 0.0452(7) Uani 1 1 d D . . . .
C25 C 0.3821(4) 0.73407(15) 0.24010(17) 0.0366(6) Uani 1 1 d . . . . .
C26 C 0.2439(3) 0.74806(15) 0.29338(17) 0.0340(6) Uani 1 1 d . . . . .
C27 C 0.1991(3) 0.81842(15) 0.28492(18) 0.0363(6) Uani 1 1 d . . . . .
C28 C 0.3088(4) 0.84874(16) 0.22591(17) 0.0393(7) Uani 1 1 d . . . . .
C29 C 0.4224(4) 0.79692(16) 0.19856(17) 0.0395(7) Uani 1 1 d . . . . .
H5 H 0.749(3) 0.7105(14) 0.2463(18) 0.038(8) Uiso 1 1 d . . . . .
H6 H 0.916(3) 0.6142(12) 0.2243(16) 0.024(6) Uiso 1 1 d . . . . .
H8 H 0.999(3) 0.5930(13) 0.4799(17) 0.034(7) Uiso 1 1 d . . . . .
H9 H 0.819(3) 0.6874(12) 0.5011(16) 0.026(6) Uiso 1 1 d . . . . .
H10A H 1.084(4) 0.4984(16) 0.378(2) 0.048(9) Uiso 1 1 d . . . . .
H10B H 1.214(5) 0.5464(17) 0.332(2) 0.063(10) Uiso 1 1 d . . . . .
H10C H 1.061(4) 0.5119(17) 0.280(2) 0.058(10) Uiso 1 1 d . . . . .
H12 H 0.443(3) 0.6425(12) 0.3969(16) 0.025(6) Uiso 1 1 d . . . . .
H13 H 0.382(3) 0.5467(14) 0.4813(16) 0.034(7) Uiso 1 1 d . . . . .
H15 H 0.409(3) 0.6654(13) 0.6830(17) 0.027(7) Uiso 1 1 d . . . . .
H16 H 0.467(3) 0.7626(13) 0.6086(15) 0.026(6) Uiso 1 1 d . . . . .
H17A H 0.273(3) 0.5399(18) 0.6868(17) 0.087(13) Uiso 1 1 d D . . . .
H17B H 0.455(3) 0.5202(17) 0.6783(19) 0.092(14) Uiso 1 1 d D . . . .
H17C H 0.323(4) 0.4926(13) 0.6167(18) 0.072(11) Uiso 1 1 d D . . . .
H19 H 0.131(3) 0.7742(14) 0.4697(17) 0.035(7) Uiso 1 1 d . . . . .
H20 H -0.111(4) 0.8097(14) 0.5364(19) 0.044(8) Uiso 1 1 d . . . . .
H22 H 0.120(3) 0.9840(14) 0.6128(16) 0.033(7) Uiso 1 1 d . . . . .
H23 H 0.370(4) 0.9491(15) 0.5461(18) 0.048(8) Uiso 1 1 d . . . . .
H24A H -0.264(3) 0.8899(11) 0.6283(16) 0.043(8) Uiso 1 1 d D . . . .
H24B H -0.240(4) 0.9562(14) 0.5810(19) 0.118(17) Uiso 1 1 d D . . . .
H24C H -0.162(5) 0.9488(15) 0.6675(14) 0.101(15) Uiso 1 1 d D . . . .
H25 H 0.445(4) 0.6921(15) 0.2374(18) 0.042(8) Uiso 1 1 d . . . . .
H26 H 0.195(3) 0.7167(14) 0.3299(18) 0.037(7) Uiso 1 1 d . . . . .
H27 H 0.119(3) 0.8451(13) 0.3130(16) 0.031(7) Uiso 1 1 d . . . . .
H28 H 0.320(4) 0.8956(16) 0.2096(17) 0.043(8) Uiso 1 1 d . . . . .
H29 H 0.511(4) 0.8042(13) 0.1582(17) 0.036(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C27 2.042(3) . ?
Fe1 C26 2.045(2) . ?
Fe1 C28 2.052(3) . ?
Fe1 C2 2.062(2) . ?
Fe1 C29 2.063(3) . ?
Fe1 C25 2.064(3) . ?
Fe1 C1 2.067(2) . ?
Fe1 C3 2.084(2) . ?
Fe1 P1 2.3158(7) . ?
Fe1 P2 2.3292(7) . ?
P1 C3 1.785(2) . ?
P1 P2 2.1238(9) . ?
P2 C1 1.784(2) . ?
C1 C2 1.434(3) . ?
C1 C4 1.483(3) . ?
C2 C3 1.432(3) . ?
C2 C11 1.489(3) . ?
C3 C18 1.492(3) . ?
C4 C5 1.392(3) . ?
C4 C9 1.399(4) . ?
C5 C6 1.394(3) . ?
C5 H5 0.97(3) . ?
C6 C7 1.382(4) . ?
C6 H6 0.97(2) . ?
C7 C8 1.396(4) . ?
C7 C10 1.501(4) . ?
C8 C9 1.383(3) . ?
C8 H8 0.99(3) . ?
C9 H9 0.96(3) . ?
C10 H10A 0.96(3) . ?
C10 H10B 1.00(4) . ?
C10 H10C 0.94(3) . ?
C11 C16 1.391(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.97(2) . ?
C13 C14 1.385(4) . ?
C13 H13 0.94(3) . ?
C14 C15 1.388(4) . ?
C14 C17 1.499(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.86(3) . ?
C16 H16 0.96(2) . ?
C17 H17A 0.939(17) . ?
C17 H17B 0.940(18) . ?
C17 H17C 0.933(17) . ?
C18 C19 1.392(3) . ?
C18 C23 1.397(3) . ?
C19 C20 1.384(3) . ?
C19 H19 0.92(3) . ?
C20 C21 1.387(4) . ?
C20 H20 0.93(3) . ?
C21 C22 1.383(4) . ?
C21 C24 1.511(4) . ?
C22 C23 1.386(4) . ?
C22 H22 0.94(3) . ?
C23 H23 0.95(3) . ?
C24 H24A 0.927(16) . ?
C24 H24B 0.933(17) . ?
C24 H24C 0.920(17) . ?
C25 C29 1.414(4) . ?
C25 C26 1.417(4) . ?
C25 H25 0.95(3) . ?
C26 C27 1.400(4) . ?
C26 H26 0.92(3) . ?
C27 C28 1.414(4) . ?
C27 H27 0.93(3) . ?
C28 C29 1.410(4) . ?
C28 H28 0.94(3) . ?
C29 H29 0.97(3) . ?

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
C27 Fe1 C26 40.07(11) . . ?
C27 Fe1 C28 40.39(11) . . ?
C26 Fe1 C28 67.37(11) . . ?
C27 Fe1 C2 123.41(10) . . ?
C26 Fe1 C2 103.60(10) . . ?
C28 Fe1 C2 162.74(11) . . ?
C27 Fe1 C29 67.78(12) . . ?
C26 Fe1 C29 67.52(11) . . ?
C28 Fe1 C29 40.09(12) . . ?
C2 Fe1 C29 151.94(11) . . ?
C27 Fe1 C25 67.72(12) . . ?
C26 Fe1 C25 40.33(11) . . ?
C28 Fe1 C25 67.36(12) . . ?
C2 Fe1 C25 116.00(10) . . ?
C29 Fe1 C25 40.07(11) . . ?
C27 Fe1 C1 159.47(10) . . ?
C26 Fe1 C1 122.26(10) . . ?
C28 Fe1 C1 156.62(11) . . ?
C2 Fe1 C1 40.64(9) . . ?
C29 Fe1 C1 120.07(11) . . ?
C25 Fe1 C1 105.23(10) . . ?
C27 Fe1 C3 103.17(10) . . ?
C26 Fe1 C3 111.73(10) . . ?
C28 Fe1 C3 127.40(11) . . ?
C2 Fe1 C3 40.39(9) . . ?
C29 Fe1 C3 167.39(11) . . ?
C25 Fe1 C3 146.25(11) . . ?
C1 Fe1 C3 71.52(9) . . ?
C27 Fe1 P1 109.18(9) . . ?
C26 Fe1 P1 144.38(8) . . ?
C28 Fe1 P1 100.87(9) . . ?
C2 Fe1 P1 77.74(6) . . ?
C29 Fe1 P1 125.57(9) . . ?
C25 Fe1 P1 165.63(9) . . ?
C1 Fe1 P1 82.28(6) . . ?
C3 Fe1 P1 47.50(6) . . ?
C27 Fe1 P2 152.90(8) . . ?
C26 Fe1 P2 161.20(8) . . ?
C28 Fe1 P2 116.15(8) . . ?
C2 Fe1 P2 77.34(6) . . ?
C29 Fe1 P2 102.65(8) . . ?
C25 Fe1 P2 122.05(8) . . ?
C1 Fe1 P2 47.41(7) . . ?
C3 Fe1 P2 81.42(6) . . ?
P1 Fe1 P2 54.41(2) . . ?
C3 P1 P2 94.72(8) . . ?
C3 P1 Fe1 59.42(7) . . ?
P2 P1 Fe1 63.12(3) . . ?
C1 P2 P1 94.97(8) . . ?
C1 P2 Fe1 58.56(7) . . ?
P1 P2 Fe1 62.47(2) . . ?
C2 C1 C4 125.3(2) . . ?
C2 C1 P2 117.14(17) . . ?
C4 C1 P2 117.38(17) . . ?
C2 C1 Fe1 69.50(13) . . ?
C4 C1 Fe1 130.58(16) . . ?
P2 C1 Fe1 74.03(9) . . ?
C3 C2 C1 115.7(2) . . ?
C3 C2 C11 123.0(2) . . ?
C1 C2 C11 121.2(2) . . ?
C3 C2 Fe1 70.62(13) . . ?
C1 C2 Fe1 69.86(13) . . ?
C11 C2 Fe1 131.16(15) . . ?
C2 C3 C18 126.0(2) . . ?
C2 C3 P1 117.40(17) . . ?
C18 C3 P1 116.52(16) . . ?
C2 C3 Fe1 68.99(13) . . ?
C18 C3 Fe1 126.49(16) . . ?
P1 C3 Fe1 73.08(9) . . ?
C5 C4 C9 118.0(2) . . ?
C5 C4 C1 121.2(2) . . ?
C9 C4 C1 120.8(2) . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 121.5(17) . . ?
C6 C5 H5 117.5(16) . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 120.9(14) . . ?
C5 C6 H6 117.9(14) . . ?
C6 C7 C8 117.8(2) . . ?
C6 C7 C10 120.9(3) . . ?
C8 C7 C10 121.3(3) . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 117.2(15) . . ?
C7 C8 H8 121.2(15) . . ?
C8 C9 C4 120.5(2) . . ?
C8 C9 H9 120.4(15) . . ?
C4 C9 H9 119.1(14) . . ?
C7 C10 H10A 110.7(18) . . ?
C7 C10 H10B 111.4(19) . . ?
H10A C10 H10B 106(3) . . ?
C7 C10 H10C 109(2) . . ?
H10A C10 H10C 111(3) . . ?
H10B C10 H10C 108(3) . . ?
C16 C11 C12 118.2(2) . . ?
C16 C11 C2 118.8(2) . . ?
C12 C11 C2 122.9(2) . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.2(14) . . ?
C11 C12 H12 120.1(14) . . ?
C14 C13 C12 121.5(2) . . ?
C14 C13 H13 118.2(16) . . ?
C12 C13 H13 120.2(16) . . ?
C13 C14 C15 117.5(2) . . ?
C13 C14 C17 121.7(2) . . ?
C15 C14 C17 120.8(2) . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H15 117.7(17) . . ?
C14 C15 H15 120.4(17) . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8(15) . . ?
C11 C16 H16 119.7(15) . . ?
C14 C17 H17A 112(2) . . ?
C14 C17 H17B 112(2) . . ?
H17A C17 H17B 104.9(18) . . ?
C14 C17 H17C 114(2) . . ?
H17A C17 H17C 106.3(19) . . ?
H17B C17 H17C 106.6(19) . . ?
C19 C18 C23 117.5(2) . . ?
C19 C18 C3 124.2(2) . . ?
C23 C18 C3 118.2(2) . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 118.5(17) . . ?
C18 C19 H19 120.9(17) . . ?
C19 C20 C21 122.1(2) . . ?
C19 C20 H20 120.4(18) . . ?
C21 C20 H20 117.5(18) . . ?
C22 C21 C20 117.4(2) . . ?
C22 C21 C24 121.3(3) . . ?
C20 C21 C24 121.2(3) . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 118.1(16) . . ?
C23 C22 H22 120.7(16) . . ?
C22 C23 C18 121.2(2) . . ?
C22 C23 H23 120.8(18) . . ?
C18 C23 H23 117.9(18) . . ?
C21 C24 H24A 114.5(18) . . ?
C21 C24 H24B 109(3) . . ?
H24A C24 H24B 106.6(19) . . ?
C21 C24 H24C 110(3) . . ?
H24A C24 H24C 109.7(19) . . ?
H24B C24 H24C 107.6(19) . . ?
C29 C25 C26 107.5(3) . . ?
C29 C25 Fe1 69.90(15) . . ?
C26 C25 Fe1 69.10(15) . . ?
C29 C25 H25 125.4(18) . . ?
C26 C25 H25 126.7(18) . . ?
Fe1 C25 H25 120.8(17) . . ?
C27 C26 C25 108.6(3) . . ?
C27 C26 Fe1 69.85(14) . . ?
C25 C26 Fe1 70.56(15) . . ?
C27 C26 H26 125.6(17) . . ?
C25 C26 H26 125.8(17) . . ?
Fe1 C26 H26 122.9(17) . . ?
C26 C27 C28 107.7(3) . . ?
C26 C27 Fe1 70.08(15) . . ?
C28 C27 Fe1 70.19(15) . . ?
C26 C27 H27 130.8(16) . . ?
C28 C27 H27 121.4(16) . . ?
Fe1 C27 H27 122.1(16) . . ?
C29 C28 C27 108.3(3) . . ?
C29 C28 Fe1 70.35(15) . . ?
C27 C28 Fe1 69.41(15) . . ?
C29 C28 H28 121.7(18) . . ?
C27 C28 H28 129.7(18) . . ?
Fe1 C28 H28 120.6(17) . . ?
C28 C29 C25 107.9(3) . . ?
C28 C29 Fe1 69.56(15) . . ?
C25 C29 Fe1 70.02(15) . . ?
C28 C29 H29 125.0(16) . . ?
C25 C29 H29 127.2(16) . . ?
Fe1 C29 H29 126.0(16) . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_mil16
_database_code_depnum_ccdc_archive 'CCDC 2153724'
loop_
_audit_author_name
_audit_author_address
'Kamil Ivshin'
;Arbuzov Institute of Organic and Physical Chemistry
Russia
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H17 Cl3 Fe P2'
_chemical_formula_weight         553.53

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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   16.2908(11)
_cell_length_b                   18.5226(12)
_cell_length_c                   7.7350(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.554(4)
_cell_angle_gamma                90
_cell_volume                     2318.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9556
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      57.54

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    9.803
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5156
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_process_details   sadabs-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker APEX Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12427
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.627
_diffrn_reflns_theta_max         58.280
_diffrn_reflns_theta_full        58.280
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_point_group_measured_fraction_full 0.763
_reflns_number_total             2493
_reflns_number_gt                2416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_max     0.634
_reflns_Friedel_fraction_full    0.634

_reflns_special_details          
;
 The crystal was a small needle weakly diffracting. The data
 collection was carried out with the Cu-radiation and therefore
 there are a lot alerts B and only alert A
 
 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       'APEX3 v2018.1-0'
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'enCIFer 2020.1'
_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)+(0.0456P)²+0.8612P] 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_abs_structure_details 
;
 Flack x determined using 965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2493
_refine_ls_number_parameters     289
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.056
_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
Fe1 Fe 0.59847(5) 0.14536(4) 0.49144(9) 0.0292(2) Uani 1 1 d . . . . .
Cl1 Cl 0.27307(9) 0.10970(6) 1.0963(2) 0.0417(4) Uani 1 1 d . . . . .
Cl2 Cl 0.36166(10) 0.48453(7) 0.6595(2) 0.0532(4) Uani 1 1 d . . . . .
Cl3 Cl 0.64369(10) 0.46392(8) -0.0962(2) 0.0494(4) Uani 1 1 d . . . . .
P1 P 0.56717(10) 0.11169(7) 0.2020(2) 0.0352(4) Uani 1 1 d . . . . .
P2 P 0.50557(9) 0.05530(7) 0.38946(19) 0.0345(4) Uani 1 1 d . . . . .
C1 C 0.4714(3) 0.1352(3) 0.4896(8) 0.0313(14) Uani 1 1 d . . . . .
C2 C 0.4919(3) 0.2034(2) 0.4150(7) 0.0262(12) Uani 1 1 d . . . . .
C3 C 0.5412(3) 0.1994(3) 0.2772(7) 0.0290(13) Uani 1 1 d . . . . .
C4 C 0.6417(4) 0.1251(3) 0.7452(9) 0.0435(16) Uani 1 1 d . . . . .
H4 H 0.609807 0.109228 0.830067 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6569(4) 0.1976(3) 0.7026(9) 0.0467(17) Uani 1 1 d . . . . .
H5 H 0.636645 0.238058 0.754995 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7076(4) 0.1984(3) 0.5680(9) 0.0420(16) Uani 1 1 d . . . . .
H6 H 0.727245 0.239350 0.516535 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7235(4) 0.1265(3) 0.5246(9) 0.0408(15) Uani 1 1 d . . . . .
H7 H 0.754792 0.111471 0.437782 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6840(4) 0.0811(3) 0.6351(9) 0.0435(16) Uani 1 1 d . . . . .
H8 H 0.685386 0.030873 0.635607 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4248(3) 0.1292(3) 0.6427(7) 0.0285(12) Uani 1 1 d . . . . .
C10 C 0.4365(3) 0.1761(3) 0.7860(8) 0.0320(13) Uani 1 1 d . . . . .
H10 H 0.476345 0.212145 0.788024 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3907(3) 0.1700(3) 0.9223(8) 0.0332(14) Uani 1 1 d . . . . .
H11 H 0.399134 0.201953 1.015417 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3316(4) 0.1160(3) 0.9218(8) 0.0319(13) Uani 1 1 d . . . . .
C13 C 0.3195(3) 0.0683(3) 0.7858(8) 0.0331(14) Uani 1 1 d . . . . .
H13 H 0.280326 0.031843 0.786436 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3659(3) 0.0749(2) 0.6480(8) 0.0318(13) Uani 1 1 d . . . . .
H14 H 0.357606 0.042192 0.556406 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4613(3) 0.2738(2) 0.4785(7) 0.0266(12) Uani 1 1 d . . . . .
C16 C 0.5139(3) 0.3301(2) 0.5325(7) 0.0276(12) Uani 1 1 d . . . . .
H16 H 0.570598 0.324230 0.532787 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4833(3) 0.3953(3) 0.5861(8) 0.0335(14) Uani 1 1 d . . . . .
H17 H 0.518978 0.432704 0.623529 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3990(3) 0.4036(3) 0.5831(8) 0.0330(13) Uani 1 1 d . . . . .
C19 C 0.3453(4) 0.3499(3) 0.5248(8) 0.0367(15) Uani 1 1 d . . . . .
H19 H 0.288542 0.356898 0.520633 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3763(3) 0.2851(3) 0.4721(7) 0.0321(13) Uani 1 1 d . . . . .
H20 H 0.339965 0.248519 0.431784 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5673(3) 0.2643(3) 0.1820(7) 0.0288(12) Uani 1 1 d . . . . .
C22 C 0.6481(4) 0.2727(3) 0.1419(8) 0.0347(14) Uani 1 1 d . . . . .
H22 H 0.686950 0.237035 0.174470 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6716(4) 0.3331(3) 0.0548(8) 0.0378(15) Uani 1 1 d . . . . .
H23 H 0.725753 0.338067 0.029655 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6140(4) 0.3857(3) 0.0056(8) 0.0350(14) Uani 1 1 d . . . . .
C25 C 0.5330(4) 0.3782(3) 0.0375(8) 0.0350(14) Uani 1 1 d . . . . .
H25 H 0.494256 0.413520 0.000820 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5099(3) 0.3177(3) 0.1244(8) 0.0319(13) Uani 1 1 d . . . . .
H26 H 0.455081 0.312413 0.145114 0.038 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 C5 2.038(6) . ?
Fe1 C4 2.043(6) . ?
Fe1 C7 2.054(6) . ?
Fe1 C6 2.058(6) . ?
Fe1 C8 2.059(6) . ?
Fe1 C3 2.065(5) . ?
Fe1 C2 2.070(5) . ?
Fe1 C1 2.076(6) . ?
Fe1 P1 2.3238(18) . ?
Fe1 P2 2.3287(15) . ?
Cl1 C12 1.743(6) . ?
Cl2 C18 1.746(5) . ?
Cl3 C24 1.743(5) . ?
P1 C3 1.792(5) . ?
P1 P2 2.129(2) . ?
P2 C1 1.788(5) . ?
C1 C2 1.443(7) . ?
C1 C9 1.482(9) . ?
C2 C3 1.408(8) . ?
C2 C15 1.500(7) . ?
C3 C21 1.496(7) . ?
C4 C5 1.412(9) . ?
C4 C8 1.414(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.406(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.395(7) . ?
C9 C10 1.405(8) . ?
C10 C11 1.363(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(8) . ?
C13 C14 1.380(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.384(7) . ?
C15 C20 1.396(8) . ?
C16 C17 1.387(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(8) . ?
C19 C20 1.381(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.396(8) . ?
C21 C26 1.399(8) . ?
C22 C23 1.381(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(9) . ?
C25 C26 1.381(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Fe1 C4 40.5(3) . . ?
C5 Fe1 C7 67.4(3) . . ?
C4 Fe1 C7 67.7(3) . . ?
C5 Fe1 C6 40.0(3) . . ?
C4 Fe1 C6 67.6(3) . . ?
C7 Fe1 C6 40.0(2) . . ?
C5 Fe1 C8 67.5(2) . . ?
C4 Fe1 C8 40.3(3) . . ?
C7 Fe1 C8 40.0(3) . . ?
C6 Fe1 C8 67.2(2) . . ?
C5 Fe1 C3 122.7(2) . . ?
C4 Fe1 C3 159.2(2) . . ?
C7 Fe1 C3 122.2(2) . . ?
C6 Fe1 C3 107.2(2) . . ?
C8 Fe1 C3 158.3(2) . . ?
C5 Fe1 C2 106.4(2) . . ?
C4 Fe1 C2 123.8(2) . . ?
C7 Fe1 C2 155.7(2) . . ?
C6 Fe1 C2 120.2(2) . . ?
C8 Fe1 C2 161.5(2) . . ?
C3 Fe1 C2 39.8(2) . . ?
C5 Fe1 C1 115.0(2) . . ?
C4 Fe1 C1 102.9(2) . . ?
C7 Fe1 C1 163.5(2) . . ?
C6 Fe1 C1 150.7(2) . . ?
C8 Fe1 C1 124.3(2) . . ?
C3 Fe1 C1 71.3(2) . . ?
C2 Fe1 C1 40.7(2) . . ?
C5 Fe1 P1 158.5(2) . . ?
C4 Fe1 P1 152.86(18) . . ?
C7 Fe1 P1 100.36(19) . . ?
C6 Fe1 P1 119.5(2) . . ?
C8 Fe1 P1 115.16(19) . . ?
C3 Fe1 P1 47.74(14) . . ?
C2 Fe1 P1 77.27(16) . . ?
C1 Fe1 P1 81.96(17) . . ?
C5 Fe1 P2 146.9(2) . . ?
C4 Fe1 P2 109.47(18) . . ?
C7 Fe1 P2 121.14(16) . . ?
C6 Fe1 P2 161.10(18) . . ?
C8 Fe1 P2 98.16(17) . . ?
C3 Fe1 P2 81.88(14) . . ?
C2 Fe1 P2 77.51(14) . . ?
C1 Fe1 P2 47.48(14) . . ?
P1 Fe1 P2 54.46(5) . . ?
C3 P1 P2 94.40(19) . . ?
C3 P1 Fe1 58.54(18) . . ?
P2 P1 Fe1 62.89(6) . . ?
C1 P2 P1 94.8(2) . . ?
C1 P2 Fe1 58.84(18) . . ?
P1 P2 Fe1 62.65(6) . . ?
C2 C1 C9 123.3(5) . . ?
C2 C1 P2 117.0(4) . . ?
C9 C1 P2 119.8(4) . . ?
C2 C1 Fe1 69.4(3) . . ?
C9 C1 Fe1 127.0(4) . . ?
P2 C1 Fe1 73.7(2) . . ?
C3 C2 C1 115.8(4) . . ?
C3 C2 C15 122.2(4) . . ?
C1 C2 C15 122.0(5) . . ?
C3 C2 Fe1 69.9(3) . . ?
C1 C2 Fe1 69.9(3) . . ?
C15 C2 Fe1 131.2(4) . . ?
C2 C3 C21 123.3(4) . . ?
C2 C3 P1 118.0(4) . . ?
C21 C3 P1 118.5(4) . . ?
C2 C3 Fe1 70.3(3) . . ?
C21 C3 Fe1 131.1(4) . . ?
P1 C3 Fe1 73.71(19) . . ?
C5 C4 C8 107.3(6) . . ?
C5 C4 Fe1 69.6(4) . . ?
C8 C4 Fe1 70.4(4) . . ?
C5 C4 H4 126.3 . . ?
C8 C4 H4 126.3 . . ?
Fe1 C4 H4 125.2 . . ?
C6 C5 C4 108.5(5) . . ?
C6 C5 Fe1 70.8(4) . . ?
C4 C5 Fe1 70.0(3) . . ?
C6 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Fe1 C5 H5 125.1 . . ?
C5 C6 C7 108.0(5) . . ?
C5 C6 Fe1 69.2(3) . . ?
C7 C6 Fe1 69.8(3) . . ?
C5 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
Fe1 C6 H6 126.5 . . ?
C6 C7 C8 108.1(6) . . ?
C6 C7 Fe1 70.2(3) . . ?
C8 C7 Fe1 70.2(3) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 125.3 . . ?
C7 C8 C4 108.1(5) . . ?
C7 C8 Fe1 69.8(3) . . ?
C4 C8 Fe1 69.2(3) . . ?
C7 C8 H8 126.0 . . ?
C4 C8 H8 126.0 . . ?
Fe1 C8 H8 126.5 . . ?
C14 C9 C10 117.0(5) . . ?
C14 C9 C1 119.7(5) . . ?
C10 C9 C1 123.3(5) . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 Cl1 120.4(4) . . ?
C11 C12 Cl1 119.2(4) . . ?
C12 C13 C14 119.5(5) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C9 121.7(5) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
C16 C15 C20 118.4(4) . . ?
C16 C15 C2 122.4(4) . . ?
C20 C15 C2 119.0(4) . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 Cl2 120.1(4) . . ?
C17 C18 Cl2 118.4(4) . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C15 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C22 C21 C26 117.6(5) . . ?
C22 C21 C3 121.8(5) . . ?
C26 C21 C3 120.6(5) . . ?
C23 C22 C21 121.3(5) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 121.0(5) . . ?
C23 C24 Cl3 119.9(4) . . ?
C25 C24 Cl3 119.0(4) . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C21 121.3(5) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?

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
P1 P2 C1 C2 2.0(4) . . . . ?
Fe1 P2 C1 C2 55.9(4) . . . . ?
P1 P2 C1 C9 -177.7(4) . . . . ?
Fe1 P2 C1 C9 -123.8(5) . . . . ?
P1 P2 C1 Fe1 -53.91(13) . . . . ?
C9 C1 C2 C3 175.9(5) . . . . ?
P2 C1 C2 C3 -3.8(7) . . . . ?
Fe1 C1 C2 C3 54.4(4) . . . . ?
C9 C1 C2 C15 -5.2(8) . . . . ?
P2 C1 C2 C15 175.2(4) . . . . ?
Fe1 C1 C2 C15 -126.7(5) . . . . ?
C9 C1 C2 Fe1 121.5(5) . . . . ?
P2 C1 C2 Fe1 -58.1(3) . . . . ?
C1 C2 C3 C21 178.9(5) . . . . ?
C15 C2 C3 C21 -0.1(8) . . . . ?
Fe1 C2 C3 C21 -126.8(5) . . . . ?
C1 C2 C3 P1 3.8(7) . . . . ?
C15 C2 C3 P1 -175.2(4) . . . . ?
Fe1 C2 C3 P1 58.1(3) . . . . ?
C1 C2 C3 Fe1 -54.3(4) . . . . ?
C15 C2 C3 Fe1 126.7(5) . . . . ?
P2 P1 C3 C2 -2.0(4) . . . . ?
Fe1 P1 C3 C2 -56.4(4) . . . . ?
P2 P1 C3 C21 -177.3(4) . . . . ?
Fe1 P1 C3 C21 128.3(5) . . . . ?
P2 P1 C3 Fe1 54.34(13) . . . . ?
C8 C4 C5 C6 0.1(7) . . . . ?
Fe1 C4 C5 C6 -60.5(4) . . . . ?
C8 C4 C5 Fe1 60.6(4) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
Fe1 C5 C6 C7 -59.3(4) . . . . ?
C4 C5 C6 Fe1 60.0(4) . . . . ?
C5 C6 C7 C8 -1.2(7) . . . . ?
Fe1 C6 C7 C8 -60.2(4) . . . . ?
C5 C6 C7 Fe1 59.0(4) . . . . ?
C6 C7 C8 C4 1.3(7) . . . . ?
Fe1 C7 C8 C4 -58.9(4) . . . . ?
C6 C7 C8 Fe1 60.2(4) . . . . ?
C5 C4 C8 C7 -0.9(7) . . . . ?
Fe1 C4 C8 C7 59.2(4) . . . . ?
C5 C4 C8 Fe1 -60.1(4) . . . . ?
C2 C1 C9 C14 140.8(5) . . . . ?
P2 C1 C9 C14 -39.6(7) . . . . ?
Fe1 C1 C9 C14 -131.1(4) . . . . ?
C2 C1 C9 C10 -39.0(8) . . . . ?
P2 C1 C9 C10 140.6(5) . . . . ?
Fe1 C1 C9 C10 49.1(7) . . . . ?
C14 C9 C10 C11 -1.7(8) . . . . ?
C1 C9 C10 C11 178.1(5) . . . . ?
C9 C10 C11 C12 0.6(8) . . . . ?
C10 C11 C12 C13 0.6(8) . . . . ?
C10 C11 C12 Cl1 -179.4(4) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
Cl1 C12 C13 C14 179.2(4) . . . . ?
C12 C13 C14 C9 -0.3(8) . . . . ?
C10 C9 C14 C13 1.5(8) . . . . ?
C1 C9 C14 C13 -178.3(5) . . . . ?
C3 C2 C15 C16 -55.4(8) . . . . ?
C1 C2 C15 C16 125.7(6) . . . . ?
Fe1 C2 C15 C16 35.3(8) . . . . ?
C3 C2 C15 C20 120.2(6) . . . . ?
C1 C2 C15 C20 -58.7(7) . . . . ?
Fe1 C2 C15 C20 -149.1(4) . . . . ?
C20 C15 C16 C17 2.7(8) . . . . ?
C2 C15 C16 C17 178.3(5) . . . . ?
C15 C16 C17 C18 -0.7(8) . . . . ?
C16 C17 C18 C19 -1.6(9) . . . . ?
C16 C17 C18 Cl2 177.4(4) . . . . ?
C17 C18 C19 C20 1.8(9) . . . . ?
Cl2 C18 C19 C20 -177.2(5) . . . . ?
C18 C19 C20 C15 0.3(9) . . . . ?
C16 C15 C20 C19 -2.5(8) . . . . ?
C2 C15 C20 C19 -178.3(5) . . . . ?
C2 C3 C21 C22 135.6(6) . . . . ?
P1 C3 C21 C22 -49.4(7) . . . . ?
Fe1 C3 C21 C22 43.5(8) . . . . ?
C2 C3 C21 C26 -46.7(8) . . . . ?
P1 C3 C21 C26 128.3(5) . . . . ?
Fe1 C3 C21 C26 -138.8(5) . . . . ?
C26 C21 C22 C23 2.6(8) . . . . ?
C3 C21 C22 C23 -179.6(5) . . . . ?
C21 C22 C23 C24 -0.4(8) . . . . ?
C22 C23 C24 C25 -1.8(8) . . . . ?
C22 C23 C24 Cl3 177.3(5) . . . . ?
C23 C24 C25 C26 1.8(9) . . . . ?
Cl3 C24 C25 C26 -177.4(5) . . . . ?
C24 C25 C26 C21 0.5(9) . . . . ?
C22 C21 C26 C25 -2.7(8) . . . . ?
C3 C21 C26 C25 179.5(5) . . . . ?

_refine_diff_density_max         0.200
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_mil225
_database_code_depnum_ccdc_archive 'CCDC 2153723'
loop_
_audit_author_name
_audit_author_address
'Kamil Ivshin'
;Arbuzov Institute of Organic and Physical Chemistry
Russia
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Fe P2'
_chemical_formula_weight         450.21

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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, z+1/2'

_cell_length_a                   10.7321(11)
_cell_length_b                   8.8035(8)
_cell_length_c                   10.9959(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.154(2)
_cell_angle_gamma                90
_cell_volume                     1030.81(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5766
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.34

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.897
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker APEX Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20691
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         28.762
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5328
_reflns_number_gt                4758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_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       'APEX3 v2018.1-0'
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'enCIFer 2020.1'
_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)+(0.0274P)²] 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_abs_structure_details 
;
 Flack x determined using 2070 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5328
_refine_ls_number_parameters     262
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Fe1 Fe 0.59099(3) 0.35051(4) 0.49712(3) 0.01321(9) Uani 1 1 d . . . . .
P1 P 0.56373(8) 0.24032(9) 0.68451(7) 0.01882(16) Uani 1 1 d . . . . .
P2 P 0.73257(7) 0.36445(9) 0.67497(7) 0.01788(17) Uani 1 1 d . . . . .
C1 C 0.6561(3) 0.5301(3) 0.6080(2) 0.0148(6) Uani 1 1 d . . . . .
C2 C 0.5213(3) 0.5296(3) 0.5902(2) 0.0149(6) Uani 1 1 d . . . . .
C3 C 0.4642(3) 0.3898(3) 0.6206(3) 0.0169(6) Uani 1 1 d . . . . .
C4 C 0.6541(3) 0.3920(4) 0.3311(3) 0.0226(7) Uani 1 1 d . . . . .
H4 H 0.702394 0.474770 0.312822 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5219(3) 0.3854(4) 0.3162(3) 0.0214(6) Uani 1 1 d . . . . .
H5 H 0.467618 0.463021 0.286505 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4862(3) 0.2400(3) 0.3545(3) 0.0206(6) Uani 1 1 d . . . . .
H6 H 0.404307 0.205270 0.354266 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5967(3) 0.1568(3) 0.3932(3) 0.0200(6) Uani 1 1 d . . . . .
H7 H 0.600504 0.057804 0.423041 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7006(3) 0.2510(3) 0.3785(3) 0.0212(7) Uani 1 1 d . . . . .
H8 H 0.784724 0.224691 0.396818 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7388(3) 0.6589(3) 0.5813(3) 0.0168(6) Uani 1 1 d . . . . .
C10 C 0.7171(3) 0.8081(4) 0.6152(3) 0.0223(7) Uani 1 1 d . . . . .
H10 H 0.646232 0.830802 0.652493 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8000(3) 0.9232(4) 0.5940(3) 0.0269(8) Uani 1 1 d . . . . .
H11 H 0.783103 1.022549 0.615721 0.032 Uiso 1 1 calc R U . . .
C12 C 0.9075(3) 0.8920(4) 0.5408(3) 0.0291(8) Uani 1 1 d . . . . .
H12 H 0.962688 0.969670 0.526772 0.035 Uiso 1 1 calc R U . . .
C13 C 0.9322(3) 0.7433(4) 0.5085(3) 0.0249(7) Uani 1 1 d . . . . .
H13 H 1.004893 0.720682 0.474151 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8486(3) 0.6292(4) 0.5276(3) 0.0201(6) Uani 1 1 d . . . . .
H14 H 0.865228 0.530432 0.504434 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4469(3) 0.6669(3) 0.5477(3) 0.0162(6) Uani 1 1 d . . . . .
C16 C 0.3623(3) 0.7245(4) 0.6231(3) 0.0236(7) Uani 1 1 d . . . . .
H16 H 0.353877 0.676294 0.696846 0.028 Uiso 1 1 calc R U . . .
C17 C 0.2913(3) 0.8516(4) 0.5896(4) 0.0320(8) Uani 1 1 d . . . . .
H17 H 0.235815 0.888799 0.641016 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3024(3) 0.9239(4) 0.4800(3) 0.0287(8) Uani 1 1 d . . . . .
H18 H 0.254162 1.009422 0.457205 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3855(3) 0.8685(3) 0.4044(3) 0.0224(7) Uani 1 1 d . . . . .
H19 H 0.392946 0.916915 0.330483 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4581(3) 0.7410(3) 0.4381(3) 0.0173(6) Uani 1 1 d . . . . .
H20 H 0.514412 0.705109 0.386987 0.021 Uiso 1 1 calc R U . . .
C21 C 0.3255(3) 0.3579(3) 0.5955(3) 0.0183(6) Uani 1 1 d . . . . .
C22 C 0.2690(3) 0.2680(3) 0.6775(3) 0.0215(7) Uani 1 1 d . . . . .
H22 H 0.317198 0.231048 0.747416 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1426(3) 0.2329(4) 0.6566(3) 0.0284(8) Uani 1 1 d . . . . .
H23 H 0.106618 0.172933 0.712549 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0694(3) 0.2860(4) 0.5535(4) 0.0323(8) Uani 1 1 d . . . . .
H24 H -0.015716 0.262792 0.540190 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1237(3) 0.3745(4) 0.4696(4) 0.0313(8) Uani 1 1 d . . . . .
H25 H 0.075228 0.410232 0.399391 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2511(3) 0.4095(4) 0.4911(3) 0.0247(7) Uani 1 1 d . . . . .
H26 H 0.287131 0.468399 0.434589 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 C6 2.057(3) . ?
Fe1 C5 2.058(3) . ?
Fe1 C8 2.058(3) . ?
Fe1 C4 2.058(3) . ?
Fe1 C7 2.058(3) . ?
Fe1 C1 2.065(3) . ?
Fe1 C3 2.067(3) . ?
Fe1 C2 2.069(3) . ?
Fe1 P2 2.3255(8) . ?
Fe1 P1 2.3286(9) . ?
P1 C3 1.783(3) . ?
P1 P2 2.1297(11) . ?
P2 C1 1.787(3) . ?
C1 C2 1.436(4) . ?
C1 C9 1.491(4) . ?
C2 C3 1.433(4) . ?
C2 C15 1.491(4) . ?
C3 C21 1.506(4) . ?
C4 C5 1.409(5) . ?
C4 C8 1.413(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.414(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.414(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.393(4) . ?
C9 C14 1.406(4) . ?
C10 C11 1.387(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.389(4) . ?
C15 C16 1.398(4) . ?
C16 C17 1.378(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.390(4) . ?
C21 C22 1.394(4) . ?
C22 C23 1.383(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Fe1 C5 40.24(12) . . ?
C6 Fe1 C8 67.47(13) . . ?
C5 Fe1 C8 67.45(13) . . ?
C6 Fe1 C4 67.47(12) . . ?
C5 Fe1 C4 40.05(13) . . ?
C8 Fe1 C4 40.17(12) . . ?
C6 Fe1 C7 40.21(12) . . ?
C5 Fe1 C7 67.63(12) . . ?
C8 Fe1 C7 40.20(12) . . ?
C4 Fe1 C7 67.59(12) . . ?
C6 Fe1 C1 157.68(12) . . ?
C5 Fe1 C1 120.74(12) . . ?
C8 Fe1 C1 121.49(12) . . ?
C4 Fe1 C1 105.27(12) . . ?
C7 Fe1 C1 158.61(12) . . ?
C6 Fe1 C3 103.73(12) . . ?
C5 Fe1 C3 114.97(13) . . ?
C8 Fe1 C3 164.21(12) . . ?
C4 Fe1 C3 150.37(12) . . ?
C7 Fe1 C3 124.80(12) . . ?
C1 Fe1 C3 71.72(11) . . ?
C6 Fe1 C2 122.69(12) . . ?
C5 Fe1 C2 104.77(12) . . ?
C8 Fe1 C2 155.25(12) . . ?
C4 Fe1 C2 118.85(12) . . ?
C7 Fe1 C2 160.64(11) . . ?
C1 Fe1 C2 40.65(11) . . ?
C3 Fe1 C2 40.53(11) . . ?
C6 Fe1 P2 154.69(9) . . ?
C5 Fe1 P2 157.54(9) . . ?
C8 Fe1 P2 100.98(10) . . ?
C4 Fe1 P2 118.95(10) . . ?
C7 Fe1 P2 116.67(9) . . ?
C1 Fe1 P2 47.57(8) . . ?
C3 Fe1 P2 81.59(9) . . ?
C2 Fe1 P2 77.45(8) . . ?
C6 Fe1 P1 111.13(9) . . ?
C5 Fe1 P1 147.97(10) . . ?
C8 Fe1 P1 121.89(9) . . ?
C4 Fe1 P1 161.93(10) . . ?
C7 Fe1 P1 99.31(9) . . ?
C1 Fe1 P1 82.36(8) . . ?
C3 Fe1 P1 47.40(9) . . ?
C2 Fe1 P1 77.70(8) . . ?
P2 Fe1 P1 54.46(3) . . ?
C3 P1 P2 94.23(10) . . ?
C3 P1 Fe1 58.59(9) . . ?
P2 P1 Fe1 62.69(3) . . ?
C1 P2 P1 95.13(10) . . ?
C1 P2 Fe1 58.55(9) . . ?
P1 P2 Fe1 62.84(3) . . ?
C2 C1 C9 126.2(3) . . ?
C2 C1 P2 117.2(2) . . ?
C9 C1 P2 116.6(2) . . ?
C2 C1 Fe1 69.83(16) . . ?
C9 C1 Fe1 129.17(18) . . ?
P2 C1 Fe1 73.88(10) . . ?
C3 C2 C1 115.1(3) . . ?
C3 C2 C15 122.8(2) . . ?
C1 C2 C15 122.1(2) . . ?
C3 C2 Fe1 69.66(16) . . ?
C1 C2 Fe1 69.52(15) . . ?
C15 C2 Fe1 132.5(2) . . ?
C2 C3 C21 124.0(3) . . ?
C2 C3 P1 118.2(2) . . ?
C21 C3 P1 117.7(2) . . ?
C2 C3 Fe1 69.80(15) . . ?
C21 C3 Fe1 124.4(2) . . ?
P1 C3 Fe1 74.00(11) . . ?
C5 C4 C8 108.1(3) . . ?
C5 C4 Fe1 69.96(17) . . ?
C8 C4 Fe1 69.90(16) . . ?
C5 C4 H4 126.0 . . ?
C8 C4 H4 126.0 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C6 108.0(3) . . ?
C4 C5 Fe1 69.99(18) . . ?
C6 C5 Fe1 69.85(17) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
Fe1 C5 H5 125.7 . . ?
C7 C6 C5 108.1(3) . . ?
C7 C6 Fe1 69.94(17) . . ?
C5 C6 Fe1 69.90(17) . . ?
C7 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
Fe1 C6 H6 125.8 . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 Fe1 69.89(16) . . ?
C6 C7 Fe1 69.86(17) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 125.7 . . ?
C4 C8 C7 108.1(3) . . ?
C4 C8 Fe1 69.93(16) . . ?
C7 C8 Fe1 69.91(16) . . ?
C4 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 125.8 . . ?
C10 C9 C14 117.6(3) . . ?
C10 C9 C1 122.7(3) . . ?
C14 C9 C1 119.5(3) . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
C20 C15 C16 118.5(3) . . ?
C20 C15 C2 123.5(3) . . ?
C16 C15 C2 118.1(3) . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.3(3) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C26 C21 C22 117.9(3) . . ?
C26 C21 C3 122.9(3) . . ?
C22 C21 C3 119.1(3) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 121.3(3) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?

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
P1 P2 C1 C2 2.8(2) . . . . ?
Fe1 P2 C1 C2 56.51(18) . . . . ?
P1 P2 C1 C9 -179.90(18) . . . . ?
Fe1 P2 C1 C9 -126.2(2) . . . . ?
P1 P2 C1 Fe1 -53.70(6) . . . . ?
C9 C1 C2 C3 178.6(2) . . . . ?
P2 C1 C2 C3 -4.4(3) . . . . ?
Fe1 C1 C2 C3 54.2(2) . . . . ?
C9 C1 C2 C15 -3.7(4) . . . . ?
P2 C1 C2 C15 173.3(2) . . . . ?
Fe1 C1 C2 C15 -128.1(3) . . . . ?
C9 C1 C2 Fe1 124.4(3) . . . . ?
P2 C1 C2 Fe1 -58.59(15) . . . . ?
C1 C2 C3 C21 -172.7(2) . . . . ?
C15 C2 C3 C21 9.6(4) . . . . ?
Fe1 C2 C3 C21 -118.6(3) . . . . ?
C1 C2 C3 P1 3.8(3) . . . . ?
C15 C2 C3 P1 -173.9(2) . . . . ?
Fe1 C2 C3 P1 57.94(17) . . . . ?
C1 C2 C3 Fe1 -54.2(2) . . . . ?
C15 C2 C3 Fe1 128.2(3) . . . . ?
P2 P1 C3 C2 -1.6(2) . . . . ?
Fe1 P1 C3 C2 -55.84(19) . . . . ?
P2 P1 C3 C21 175.2(2) . . . . ?
Fe1 P1 C3 C21 120.9(2) . . . . ?
P2 P1 C3 Fe1 54.26(7) . . . . ?
C8 C4 C5 C6 0.0(3) . . . . ?
Fe1 C4 C5 C6 -59.8(2) . . . . ?
C8 C4 C5 Fe1 59.8(2) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
Fe1 C5 C6 C7 -59.8(2) . . . . ?
C4 C5 C6 Fe1 59.8(2) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
Fe1 C6 C7 C8 -59.9(2) . . . . ?
C5 C6 C7 Fe1 59.7(2) . . . . ?
C5 C4 C8 C7 -0.1(3) . . . . ?
Fe1 C4 C8 C7 59.7(2) . . . . ?
C5 C4 C8 Fe1 -59.8(2) . . . . ?
C6 C7 C8 C4 0.1(3) . . . . ?
Fe1 C7 C8 C4 -59.7(2) . . . . ?
C6 C7 C8 Fe1 59.8(2) . . . . ?
C2 C1 C9 C10 45.2(4) . . . . ?
P2 C1 C9 C10 -131.8(3) . . . . ?
Fe1 C1 C9 C10 137.8(3) . . . . ?
C2 C1 C9 C14 -139.5(3) . . . . ?
P2 C1 C9 C14 43.5(3) . . . . ?
Fe1 C1 C9 C14 -46.9(4) . . . . ?
C14 C9 C10 C11 1.4(4) . . . . ?
C1 C9 C10 C11 176.7(3) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C12 C13 C14 C9 -1.1(5) . . . . ?
C10 C9 C14 C13 -0.2(5) . . . . ?
C1 C9 C14 C13 -175.7(3) . . . . ?
C3 C2 C15 C20 -124.1(3) . . . . ?
C1 C2 C15 C20 58.4(4) . . . . ?
Fe1 C2 C15 C20 -32.4(4) . . . . ?
C3 C2 C15 C16 56.5(4) . . . . ?
C1 C2 C15 C16 -121.0(3) . . . . ?
Fe1 C2 C15 C16 148.2(3) . . . . ?
C20 C15 C16 C17 0.2(5) . . . . ?
C2 C15 C16 C17 179.6(3) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C16 C15 C20 C19 -0.6(4) . . . . ?
C2 C15 C20 C19 180.0(3) . . . . ?
C18 C19 C20 C15 0.6(5) . . . . ?
C2 C3 C21 C26 36.7(4) . . . . ?
P1 C3 C21 C26 -139.8(3) . . . . ?
Fe1 C3 C21 C26 -50.8(4) . . . . ?
C2 C3 C21 C22 -145.9(3) . . . . ?
P1 C3 C21 C22 37.6(3) . . . . ?
Fe1 C3 C21 C22 126.6(3) . . . . ?
C26 C21 C22 C23 -0.9(4) . . . . ?
C3 C21 C22 C23 -178.4(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C22 C21 C26 C25 0.9(5) . . . . ?
C3 C21 C26 C25 178.4(3) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.051

