# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mil304t52
_database_code_depnum_ccdc_archive 'CCDC 2032122'
loop_
_audit_author_name
_audit_author_address
'Kamil Ivshin'
;Arbuzov Institute of Organic and Physical Chemistry
Russia
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H24 Fe2 P6, C7 H8'
_chemical_formula_sum            'C39 H32 Fe2 P6'
_chemical_formula_weight         798.16

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

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

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

_cell_length_a                   7.5494(3)
_cell_length_b                   9.9887(3)
_cell_length_c                   12.8842(5)
_cell_angle_alpha                94.265(3)
_cell_angle_beta                 91.214(2)
_cell_angle_gamma                112.200(6)
_cell_volume                     895.79(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    198(2)
_cell_measurement_reflns_used    3794
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.64

_exptl_crystal_description       prizm
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    1.106
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_process_details   'Twinabs V.2012/1'
_exptl_absorpt_special_details   
'TWINABS-2012/1 (Bruker,2012) was used for absorption correction. Final HKLF 4 output contains 40799 reflections, Rint = 0.0506 (19128 with I > 3sig(I), Rint = 0.0398). component ratio 78:22'
_diffrn_ambient_temperature      198(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device       'Bruker APEX DUO CCD'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7655
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         28.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7655
_reflns_number_gt                6440
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury CSD 4.1.0'
_computing_publication_material  'enCIFer Version 1.7.1'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+0.7736P] 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         7655
_refine_ls_number_parameters     286
_refine_ls_number_restraints     320
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.017
_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 0.68681(7) 0.47018(6) 0.80165(4) 0.02435(15) Uani 1 1 d . . . . .
P1 P 0.55608(15) 0.28343(11) 0.66989(8) 0.0313(2) Uani 1 1 d . . . . .
P2 P 0.35651(14) 0.32433(12) 0.76934(9) 0.0344(2) Uani 1 1 d . . . . .
P3 P 0.44743(14) 0.55284(12) 0.76314(8) 0.0314(2) Uani 1 1 d . . . . .
C1 C 0.8653(7) 0.3907(6) 0.8772(4) 0.0476(11) Uani 1 1 d . . . . .
H1 H 0.884354 0.304447 0.855329 0.057 Uiso 1 1 calc R U . . .
C2 C 0.7252(7) 0.4016(6) 0.9455(4) 0.0464(11) Uani 1 1 d . . . . .
H2 H 0.634205 0.324000 0.977720 0.056 Uiso 1 1 calc R U . . .
C3 C 0.7454(6) 0.5479(6) 0.9568(3) 0.0415(10) Uani 1 1 d . . . . .
H3 H 0.669443 0.586141 0.997849 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8975(6) 0.6282(5) 0.8970(3) 0.0388(10) Uani 1 1 d . . . . .
H4 H 0.942287 0.729736 0.891012 0.047 Uiso 1 1 calc R U . . .
C5 C 0.9713(6) 0.5310(6) 0.8476(3) 0.0412(11) Uani 1 1 d . . . . .
H5 H 1.074367 0.555582 0.802343 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6401(5) 0.5822(4) 0.6788(3) 0.0247(7) Uani 1 1 d . . . . .
C7 C 0.6895(5) 0.4644(4) 0.6392(3) 0.0233(7) Uani 1 1 d . . . . .
C8 C 0.7465(6) 0.7359(4) 0.6580(3) 0.0313(8) Uani 1 1 d . . . . .
C9 C 0.6463(8) 0.8168(5) 0.6217(4) 0.0452(11) Uani 1 1 d . . . . .
H9 H 0.511007 0.772903 0.610238 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7418(10) 0.9606(6) 0.6022(5) 0.0641(16) Uani 1 1 d . . . . .
H10 H 0.671832 1.013849 0.576429 0.077 Uiso 1 1 calc R U . . .
C11 C 0.9390(11) 1.0272(6) 0.6200(5) 0.0670(17) Uani 1 1 d . . . . .
H11 H 1.003536 1.126506 0.608533 0.080 Uiso 1 1 calc R U . . .
C12 C 1.0410(9) 0.9484(5) 0.6545(4) 0.0558(13) Uani 1 1 d . . . . .
H12 H 1.176381 0.992648 0.664893 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9460(6) 0.8050(5) 0.6738(4) 0.0398(10) Uani 1 1 d . . . . .
H13 H 1.017523 0.752207 0.698377 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8513(5) 0.4842(4) 0.5691(3) 0.0225(7) Uani 1 1 d . . . . .
C15 C 0.8639(5) 0.5581(4) 0.4797(3) 0.0251(7) Uani 1 1 d . . . . .
H15 H 0.770891 0.597855 0.464989 0.030 Uiso 1 1 calc R U . . .
C16 C 1.0100(5) 0.5742(4) 0.4121(3) 0.0252(7) Uani 1 1 d . . . . .
H16 H 1.016107 0.625586 0.352261 0.030 Uiso 1 1 calc R U . . .
C1A C 0.396(4) 0.002(4) 1.034(2) 0.065(4) Uani 0.25 1 d DG U P A -1
C2A C 0.560(4) -0.007(3) 1.0781(15) 0.068(5) Uani 0.25 1 d G U P A -1
H2A H 0.580406 0.001737 1.151729 0.081 Uiso 0.25 1 calc R U P A -1
C3A C 0.693(3) -0.031(3) 1.014(2) 0.071(5) Uani 0.25 1 d G U P A -1
H3A H 0.805232 -0.037591 1.044243 0.085 Uiso 0.25 1 calc R U P A -1
C4A C 0.663(3) -0.044(3) 0.9066(19) 0.065(5) Uani 0.25 1 d G U P A -1
H4A H 0.754112 -0.060196 0.862915 0.079 Uiso 0.25 1 calc R U P A -1
C5A C 0.499(4) -0.034(4) 0.8627(15) 0.070(5) Uani 0.25 1 d G U P A -1
H5A H 0.478166 -0.043474 0.789071 0.084 Uiso 0.25 1 calc R U P A -1
C6A C 0.365(3) -0.011(5) 0.927(2) 0.065(5) Uani 0.25 1 d G U P A -1
H6A H 0.253337 -0.004145 0.896555 0.077 Uiso 0.25 1 calc R U P A -1
C1B C 0.614(4) -0.011(4) 0.973(2) 0.063(4) Uani 0.25 1 d DG U P B -2
C2B C 0.594(4) 0.009(4) 1.080(2) 0.069(5) Uani 0.25 1 d G U P B -2
H2B H 0.689888 0.008433 1.128326 0.083 Uiso 0.25 1 calc R U P B -2
C3B C 0.432(4) 0.029(3) 1.1152(17) 0.073(6) Uani 0.25 1 d G U P B -2
H3B H 0.417936 0.042484 1.187899 0.087 Uiso 0.25 1 calc R U P B -2
C4B C 0.291(3) 0.030(3) 1.044(2) 0.074(6) Uani 0.25 1 d G U P B -2
H4B H 0.180683 0.043474 1.068451 0.089 Uiso 0.25 1 calc R U P B -2
C5B C 0.312(3) 0.010(3) 0.938(2) 0.068(5) Uani 0.25 1 d G U P B -2
H5B H 0.215379 0.010413 0.889428 0.081 Uiso 0.25 1 calc R U P B -2
C6B C 0.473(4) -0.010(3) 0.9025(17) 0.067(5) Uani 0.25 1 d G U P B -2
H6B H 0.487330 -0.023639 0.829853 0.080 Uiso 0.25 1 calc R U P B -2
C7A C 0.244(5) 0.018(6) 1.100(3) 0.083(9) Uani 0.25 1 d D U P A -1
H7AA H 0.276100 0.120662 1.122015 0.124 Uiso 0.25 1 calc R U P A -1
H7AB H 0.236167 -0.035503 1.162048 0.124 Uiso 0.25 1 calc R U P A -1
H7AC H 0.120911 -0.021789 1.060354 0.124 Uiso 0.25 1 calc R U P A -1
C7B C 0.783(5) -0.035(6) 0.933(3) 0.086(9) Uani 0.25 1 d D U P B -2
H7BA H 0.838311 -0.075861 0.985655 0.129 Uiso 0.25 1 calc R U P B -2
H7BB H 0.879482 0.057167 0.915371 0.129 Uiso 0.25 1 calc R U P B -2
H7BC H 0.743423 -0.103385 0.869817 0.129 Uiso 0.25 1 calc R U 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
Fe1 C5 2.059(4) . ?
Fe1 C1 2.064(4) . ?
Fe1 C4 2.064(4) . ?
Fe1 C3 2.066(4) . ?
Fe1 C2 2.075(4) . ?
Fe1 C7 2.091(3) . ?
Fe1 C6 2.102(4) . ?
Fe1 P3 2.3117(11) . ?
Fe1 P1 2.3243(12) . ?
Fe1 P2 2.3737(11) . ?
P1 C7 1.785(4) . ?
P1 P2 2.1326(14) . ?
P2 P3 2.1291(16) . ?
P3 C6 1.782(4) . ?
C1 C5 1.412(7) . ?
C1 C2 1.420(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.407(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.426(5) . ?
C6 C8 1.488(6) . ?
C7 C14 1.496(5) . ?
C8 C9 1.396(6) . ?
C8 C13 1.403(6) . ?
C9 C10 1.388(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.399(5) . ?
C14 C16 1.403(5) 2_766 ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C7A 1.486(13) . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C7B 1.487(13) . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?

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 C1 40.0(2) . . ?
C5 Fe1 C4 40.01(18) . . ?
C1 Fe1 C4 67.2(2) . . ?
C5 Fe1 C3 67.13(16) . . ?
C1 Fe1 C3 67.1(2) . . ?
C4 Fe1 C3 39.94(17) . . ?
C5 Fe1 C2 67.24(18) . . ?
C1 Fe1 C2 40.13(19) . . ?
C4 Fe1 C2 67.05(19) . . ?
C3 Fe1 C2 39.7(2) . . ?
C5 Fe1 C7 103.39(15) . . ?
C1 Fe1 C7 117.45(18) . . ?
C4 Fe1 C7 121.99(16) . . ?
C3 Fe1 C7 160.42(18) . . ?
C2 Fe1 C7 154.33(18) . . ?
C5 Fe1 C6 113.76(17) . . ?
C1 Fe1 C6 148.54(18) . . ?
C4 Fe1 C6 104.08(17) . . ?
C3 Fe1 C6 126.47(18) . . ?
C2 Fe1 C6 165.76(18) . . ?
C7 Fe1 C6 39.77(14) . . ?
C5 Fe1 P3 144.98(15) . . ?
C1 Fe1 P3 163.41(15) . . ?
C4 Fe1 P3 108.98(14) . . ?
C3 Fe1 P3 99.29(13) . . ?
C2 Fe1 P3 123.29(14) . . ?
C7 Fe1 P3 78.61(10) . . ?
C6 Fe1 P3 47.32(9) . . ?
C5 Fe1 P1 118.31(14) . . ?
C1 Fe1 P1 98.93(15) . . ?
C4 Fe1 P1 157.63(13) . . ?
C3 Fe1 P1 152.12(15) . . ?
C2 Fe1 P1 114.32(16) . . ?
C7 Fe1 P1 47.34(10) . . ?
C6 Fe1 P1 78.27(11) . . ?
P3 Fe1 P1 89.15(4) . . ?
C5 Fe1 P2 160.23(15) . . ?
C1 Fe1 P2 120.29(16) . . ?
C4 Fe1 P2 147.95(12) . . ?
C3 Fe1 P2 110.80(12) . . ?
C2 Fe1 P2 98.19(14) . . ?
C7 Fe1 P2 83.96(10) . . ?
C6 Fe1 P2 83.73(10) . . ?
P3 Fe1 P2 54.03(4) . . ?
P1 Fe1 P2 53.98(4) . . ?
C7 P1 P2 99.27(12) . . ?
C7 P1 Fe1 59.45(12) . . ?
P2 P1 Fe1 64.19(4) . . ?
P3 P2 P1 99.54(6) . . ?
P3 P2 Fe1 61.50(4) . . ?
P1 P2 Fe1 61.83(4) . . ?
C6 P3 P2 99.53(13) . . ?
C6 P3 Fe1 60.15(12) . . ?
P2 P3 Fe1 64.47(4) . . ?
C5 C1 C2 107.9(4) . . ?
C5 C1 Fe1 69.8(2) . . ?
C2 C1 Fe1 70.3(3) . . ?
C5 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
Fe1 C1 H1 125.4 . . ?
C3 C2 C1 107.7(4) . . ?
C3 C2 Fe1 69.8(3) . . ?
C1 C2 Fe1 69.5(3) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 126.1 . . ?
C2 C3 C4 108.5(4) . . ?
C2 C3 Fe1 70.5(3) . . ?
C4 C3 Fe1 70.0(2) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 125.4 . . ?
C3 C4 C5 107.9(4) . . ?
C3 C4 Fe1 70.1(2) . . ?
C5 C4 Fe1 69.8(2) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 125.6 . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 Fe1 70.2(2) . . ?
C1 C5 Fe1 70.2(2) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.3 . . ?
C7 C6 C8 123.9(3) . . ?
C7 C6 P3 120.7(3) . . ?
C8 C6 P3 115.3(3) . . ?
C7 C6 Fe1 69.7(2) . . ?
C8 C6 Fe1 128.6(3) . . ?
P3 C6 Fe1 72.52(13) . . ?
C6 C7 C14 122.6(3) . . ?
C6 C7 P1 120.9(3) . . ?
C14 C7 P1 116.5(3) . . ?
C6 C7 Fe1 70.5(2) . . ?
C14 C7 Fe1 130.0(2) . . ?
P1 C7 Fe1 73.21(13) . . ?
C9 C8 C13 117.7(4) . . ?
C9 C8 C6 119.6(4) . . ?
C13 C8 C6 122.7(4) . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 121.4(5) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C15 C14 C16 118.0(3) . 2_766 ?
C15 C14 C7 120.2(3) . . ?
C16 C14 C7 121.8(3) 2_766 . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C14 121.0(3) . 2_766 ?
C15 C16 H16 119.5 . . ?
C14 C16 H16 119.5 2_766 . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C7A 121(3) . . ?
C6A C1A C7A 119(3) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C7B 122(3) . . ?
C6B C1B C7B 118(3) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C1A C7A H7AA 109.5 . . ?
C1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C1B C7B H7BA 109.5 . . ?
C1B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C1B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?

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
C5 C1 C2 C3 0.3(5) . . . . ?
Fe1 C1 C2 C3 -59.6(3) . . . . ?
C5 C1 C2 Fe1 59.9(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
Fe1 C2 C3 C4 -59.9(3) . . . . ?
C1 C2 C3 Fe1 59.4(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
Fe1 C3 C4 C5 -59.8(3) . . . . ?
C2 C3 C4 Fe1 60.2(3) . . . . ?
C3 C4 C5 C1 -0.2(5) . . . . ?
Fe1 C4 C5 C1 -60.2(3) . . . . ?
C3 C4 C5 Fe1 60.0(3) . . . . ?
C2 C1 C5 C4 -0.1(5) . . . . ?
Fe1 C1 C5 C4 60.2(3) . . . . ?
C2 C1 C5 Fe1 -60.3(3) . . . . ?
P2 P3 C6 C7 -0.8(3) . . . . ?
Fe1 P3 C6 C7 52.4(3) . . . . ?
P2 P3 C6 C8 -178.2(3) . . . . ?
Fe1 P3 C6 C8 -125.1(3) . . . . ?
P2 P3 C6 Fe1 -53.12(9) . . . . ?
C8 C6 C7 C14 -2.2(5) . . . . ?
P3 C6 C7 C14 -179.4(3) . . . . ?
Fe1 C6 C7 C14 -125.7(3) . . . . ?
C8 C6 C7 P1 178.9(3) . . . . ?
P3 C6 C7 P1 1.7(4) . . . . ?
Fe1 C6 C7 P1 55.4(2) . . . . ?
C8 C6 C7 Fe1 123.5(4) . . . . ?
P3 C6 C7 Fe1 -53.6(2) . . . . ?
P2 P1 C7 C6 -1.6(3) . . . . ?
Fe1 P1 C7 C6 -54.1(3) . . . . ?
P2 P1 C7 C14 179.4(2) . . . . ?
Fe1 P1 C7 C14 126.9(3) . . . . ?
P2 P1 C7 Fe1 52.51(9) . . . . ?
C7 C6 C8 C9 129.3(4) . . . . ?
P3 C6 C8 C9 -53.3(5) . . . . ?
Fe1 C6 C8 C9 -140.6(3) . . . . ?
C7 C6 C8 C13 -50.9(6) . . . . ?
P3 C6 C8 C13 126.4(4) . . . . ?
Fe1 C6 C8 C13 39.1(5) . . . . ?
C13 C8 C9 C10 0.0(7) . . . . ?
C6 C8 C9 C10 179.7(4) . . . . ?
C8 C9 C10 C11 -1.0(8) . . . . ?
C9 C10 C11 C12 1.9(9) . . . . ?
C10 C11 C12 C13 -1.8(9) . . . . ?
C11 C12 C13 C8 0.8(8) . . . . ?
C9 C8 C13 C12 0.1(7) . . . . ?
C6 C8 C13 C12 -179.6(4) . . . . ?
C6 C7 C14 C15 -51.3(5) . . . . ?
P1 C7 C14 C15 127.7(3) . . . . ?
Fe1 C7 C14 C15 -142.5(3) . . . . ?
C6 C7 C14 C16 131.1(4) . . . 2_766 ?
P1 C7 C14 C16 -49.9(4) . . . 2_766 ?
Fe1 C7 C14 C16 40.0(5) . . . 2_766 ?
C16 C14 C15 C16 -0.6(6) 2_766 . . . ?
C7 C14 C15 C16 -178.2(3) . . . . ?
C14 C15 C16 C14 0.6(6) . . . 2_766 ?
C6A C1A C2A C3A 0.0 . . . . ?
C7A C1A C2A C3A 176(4) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C7A C1A C6A C5A -176(4) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C7B C1B C2B C3B -179(4) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C7B C1B C6B C5B 179(4) . . . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_mil282t5
_database_code_depnum_ccdc_archive 'CCDC 2032123'
loop_
_audit_author_name
_audit_author_address
'Kamil Ivshin'
;Arbuzov Institute of Organic and Physical Chemistry
Russia
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H15 Fe P3'
_chemical_formula_sum            'C19 H15 Fe P3'
_chemical_formula_weight         392.07

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

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

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

_cell_length_a                   11.6056(10)
_cell_length_b                   7.0005(6)
_cell_length_c                   21.4608(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.376(4)
_cell_angle_gamma                90
_cell_volume                     1735.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    198(2)
_cell_measurement_reflns_used    2283
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.76

_exptl_crystal_description       prizm
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.830
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    1.140
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.864997
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   
'TwinABS-2016/2 - Bruker AXS scaling for twinned crystals-V.2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      198(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12095
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.762
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12095
_reflns_number_gt                10391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury CSD 4.1.0'
_computing_publication_material  'enCIFer Version 1.7.1'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+0.6978P] 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         12095
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.23931(4) 0.44042(6) 0.45225(2) 0.02356(12) Uani 1 1 d . . . . .
C1 C 0.2543(4) 0.7092(5) 0.4143(2) 0.0433(9) Uani 1 1 d . . . . .
H1 H 0.249751 0.738181 0.370866 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3558(3) 0.6621(5) 0.4531(2) 0.0405(9) Uani 1 1 d . . . . .
H2 H 0.431676 0.653169 0.440245 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3248(4) 0.6308(5) 0.5139(2) 0.0435(10) Uani 1 1 d . . . . .
H3 H 0.376560 0.598490 0.549288 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2044(4) 0.6550(6) 0.5140(2) 0.0456(10) Uani 1 1 d . . . . .
H4 H 0.160623 0.640408 0.548981 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1604(4) 0.7052(5) 0.4524(2) 0.0456(10) Uani 1 1 d . . . . .
H5 H 0.081695 0.731601 0.438831 0.055 Uiso 1 1 calc R U . . .
C6 C 0.2035(3) 0.2624(4) 0.37495(14) 0.0217(6) Uani 1 1 d . . . . .
C7 C 0.3160(3) 0.2226(4) 0.40330(14) 0.0217(6) Uani 1 1 d . . . . .
P8 P 0.33947(8) 0.16563(13) 0.48431(4) 0.02863(19) Uani 1 1 d . . . . .
P9 P 0.16623(9) 0.18093(15) 0.50785(4) 0.0367(2) Uani 1 1 d . . . . .
P10 P 0.08097(7) 0.25222(14) 0.41912(4) 0.0302(2) Uani 1 1 d . . . . .
C11 C 0.1768(3) 0.3069(5) 0.30725(15) 0.0250(6) Uani 1 1 d . . . . .
C12 C 0.2098(3) 0.1799(5) 0.26231(15) 0.0316(7) Uani 1 1 d . . . . .
H12 H 0.253873 0.069834 0.274932 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1788(3) 0.2129(7) 0.19907(16) 0.0421(10) Uani 1 1 d . . . . .
H13 H 0.201622 0.125202 0.168766 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1150(3) 0.3720(7) 0.18015(16) 0.0464(11) Uani 1 1 d . . . . .
H14 H 0.094231 0.394473 0.136901 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0816(3) 0.4983(7) 0.22423(18) 0.0456(10) Uani 1 1 d . . . . .
H15 H 0.037568 0.607995 0.211175 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1115(3) 0.4669(6) 0.28754(16) 0.0352(8) Uani 1 1 d . . . . .
H16 H 0.087520 0.554577 0.317538 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4221(3) 0.2362(5) 0.36930(14) 0.0227(6) Uani 1 1 d . . . . .
C18 C 0.4444(3) 0.3898(5) 0.33072(16) 0.0304(7) Uani 1 1 d . . . . .
H18 H 0.389815 0.490769 0.324900 0.037 Uiso 1 1 calc R U . . .
C19 C 0.5455(3) 0.3972(6) 0.30064(19) 0.0403(9) Uani 1 1 d . . . . .
H19 H 0.560196 0.503468 0.274991 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6248(3) 0.2488(6) 0.30830(18) 0.0417(9) Uani 1 1 d . . . . .
H20 H 0.693761 0.253002 0.287736 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6036(3) 0.0961(6) 0.34556(19) 0.0381(9) Uani 1 1 d . . . . .
H21 H 0.658071 -0.005258 0.350800 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5028(3) 0.0889(5) 0.37569(16) 0.0282(7) Uani 1 1 d . . . . .
H22 H 0.488814 -0.018328 0.401046 0.034 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 C2 2.057(4) . ?
Fe1 C1 2.065(4) . ?
Fe1 C3 2.065(4) . ?
Fe1 C5 2.068(4) . ?
Fe1 C4 2.069(4) . ?
Fe1 C6 2.085(3) . ?
Fe1 C7 2.096(3) . ?
Fe1 P10 2.3180(10) . ?
Fe1 P8 2.3184(10) . ?
Fe1 P9 2.3733(11) . ?
C1 C2 1.417(6) . ?
C1 C5 1.423(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.403(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.416(4) . ?
C6 C11 1.490(4) . ?
C6 P10 1.783(3) . ?
C7 C17 1.492(4) . ?
C7 P8 1.780(3) . ?
P8 P9 2.1212(14) . ?
P9 P10 2.1216(13) . ?
C11 C12 1.392(4) . ?
C11 C16 1.396(5) . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.392(4) . ?
C17 C18 1.396(5) . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9500 . ?
C22 H22 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
C2 Fe1 C1 40.22(16) . . ?
C2 Fe1 C3 39.79(17) . . ?
C1 Fe1 C3 67.16(17) . . ?
C2 Fe1 C5 67.33(17) . . ?
C1 Fe1 C5 40.28(17) . . ?
C3 Fe1 C5 66.86(17) . . ?
C2 Fe1 C4 67.31(17) . . ?
C1 Fe1 C4 67.65(18) . . ?
C3 Fe1 C4 39.82(17) . . ?
C5 Fe1 C4 40.06(17) . . ?
C2 Fe1 C6 122.69(15) . . ?
C1 Fe1 C6 104.39(15) . . ?
C3 Fe1 C6 160.64(15) . . ?
C5 Fe1 C6 118.77(15) . . ?
C4 Fe1 C6 155.13(15) . . ?
C2 Fe1 C7 104.11(14) . . ?
C1 Fe1 C7 114.19(15) . . ?
C3 Fe1 C7 126.12(15) . . ?
C5 Fe1 C7 149.49(16) . . ?
C4 Fe1 C7 165.27(15) . . ?
C6 Fe1 C7 39.58(12) . . ?
C2 Fe1 P10 158.91(12) . . ?
C1 Fe1 P10 119.37(12) . . ?
C3 Fe1 P10 151.95(13) . . ?
C5 Fe1 P10 99.86(12) . . ?
C4 Fe1 P10 114.32(13) . . ?
C6 Fe1 P10 47.40(8) . . ?
C7 Fe1 P10 78.15(9) . . ?
C2 Fe1 P8 108.21(12) . . ?
C1 Fe1 P8 144.60(13) . . ?
C3 Fe1 P8 98.50(12) . . ?
C5 Fe1 P8 162.41(13) . . ?
C4 Fe1 P8 122.37(13) . . ?
C6 Fe1 P8 78.31(9) . . ?
C7 Fe1 P8 47.22(8) . . ?
P10 Fe1 P8 88.88(4) . . ?
C2 Fe1 P9 146.96(13) . . ?
C1 Fe1 P9 160.62(13) . . ?
C3 Fe1 P9 110.14(13) . . ?
C5 Fe1 P9 120.41(13) . . ?
C4 Fe1 P9 97.64(14) . . ?
C6 Fe1 P9 83.61(9) . . ?
C7 Fe1 P9 83.33(9) . . ?
P10 Fe1 P9 53.76(4) . . ?
P8 Fe1 P9 53.74(4) . . ?
C2 C1 C5 107.2(4) . . ?
C2 C1 Fe1 69.6(2) . . ?
C5 C1 Fe1 70.0(2) . . ?
C2 C1 H1 126.4 . . ?
C5 C1 H1 126.4 . . ?
Fe1 C1 H1 125.6 . . ?
C3 C2 C1 108.2(4) . . ?
C3 C2 Fe1 70.4(2) . . ?
C1 C2 Fe1 70.2(2) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.1 . . ?
C2 C3 C4 108.9(4) . . ?
C2 C3 Fe1 69.8(2) . . ?
C4 C3 Fe1 70.2(2) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe1 C3 H3 126.0 . . ?
C3 C4 C5 107.4(4) . . ?
C3 C4 Fe1 70.0(2) . . ?
C5 C4 Fe1 69.9(2) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Fe1 C4 H4 125.4 . . ?
C4 C5 C1 108.3(4) . . ?
C4 C5 Fe1 70.0(2) . . ?
C1 C5 Fe1 69.7(2) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C11 124.0(3) . . ?
C7 C6 P10 120.9(2) . . ?
C11 C6 P10 115.1(2) . . ?
C7 C6 Fe1 70.64(17) . . ?
C11 C6 Fe1 131.2(2) . . ?
P10 C6 Fe1 73.17(11) . . ?
C6 C7 C17 123.2(3) . . ?
C6 C7 P8 121.0(2) . . ?
C17 C7 P8 115.7(2) . . ?
C6 C7 Fe1 69.78(17) . . ?
C17 C7 Fe1 127.4(2) . . ?
P8 C7 Fe1 72.96(11) . . ?
C7 P8 P9 99.18(11) . . ?
C7 P8 Fe1 59.83(10) . . ?
P9 P8 Fe1 64.45(4) . . ?
P8 P9 P10 99.84(5) . . ?
P8 P9 Fe1 61.81(4) . . ?
P10 P9 Fe1 61.79(4) . . ?
C6 P10 P9 99.13(11) . . ?
C6 P10 Fe1 59.43(10) . . ?
P9 P10 Fe1 64.45(4) . . ?
C12 C11 C16 118.7(3) . . ?
C12 C11 C6 119.8(3) . . ?
C16 C11 C6 121.4(3) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 117.9(3) . . ?
C22 C17 C7 118.9(3) . . ?
C18 C17 C7 123.1(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?

_refine_diff_density_max         0.542
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.074

